From 78b0b26d388b086f14e03f10acf29bad334abb94 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Tue, 13 Sep 2022 12:31:02 +0200 Subject: [PATCH 01/55] ms_plot --- alphaviz/contrib/ms_plot.py | 589 + nbs/tutorial_DIANN_alphabase.ipynb | 361225 ++++++++++++++++++++++++++ 2 files changed, 361814 insertions(+) create mode 100644 alphaviz/contrib/ms_plot.py create mode 100644 nbs/tutorial_DIANN_alphabase.ipynb diff --git a/alphaviz/contrib/ms_plot.py b/alphaviz/contrib/ms_plot.py new file mode 100644 index 0000000..d01999c --- /dev/null +++ b/alphaviz/contrib/ms_plot.py @@ -0,0 +1,589 @@ +import os +from typing import Union + +import pandas as pd +import numpy as np +import plotly + +import plotly.graph_objects as go + +from alphabase.constants.modification import MOD_DF +from alphabase.psm_reader import psm_reader_provider, PSMReaderBase +from alphabase.peptide.fragment import get_charged_frag_types +from alphabase.peptide.fragment import ( + create_fragment_mz_dataframe +) + +from peptdeep.pretrained_models import ModelManager +from peptdeep.psm_frag_reader.library_frag_reader import ( + SpectronautMSMSReader +) +from peptdeep.psm_frag_reader.maxquant_frag_reader import ( + MaxQuantMSMSReader +) +from peptdeep.mass_spec.match import ( + match_centroid_mz, match_profile_mz +) + +from alphatims.bruker import TimsTOF +from alpharaw.thermo import ThermoRawData +from alpharaw.sciex import SciexWiffData +from alpharaw.wrappers.alphatims_wrapper import AlphaTimsWrapper + +from alphaviz.plotting import plot_elution_profile + +def get_mod_seq(sequence, mods, mod_sites, **kwargs): + seq = '_'+sequence+'_' + if len(mods) == 0: return seq + mods = mods.split(';') + mod_sites = [int(i) for i in mod_sites.split(';')] + mod_sites = [i if i>=0 else len(seq)-1 for i in mod_sites] + mods = list(zip(mod_sites, mods)) + mods.sort(reverse=True) + + for i, mod in mods: + seq = seq[:i+1]+'('+mod+')'+seq[i+1:] + return seq + +def add_alphabase_mods( + psm_reader:PSMReaderBase +): + for mod in MOD_DF.mod_name.values: + if mod in psm_reader.modification_mapping: + psm_reader.modification_mapping[mod].append( + f'{mod[-1] if mod[-2]=="@" else ""}({mod})' + ) + else: + psm_reader.modification_mapping[mod] = [ + f'{mod[-1] if mod[-2]=="@" else ""}({mod})' + ] + psm_reader.set_modification_mapping( + psm_reader.modification_mapping + ) + +class MS_Plotter: + def __init__(self, + model_mgr:ModelManager, + frag_types:list = ['b','y','b-modloss','y-modloss'], + ): + self.model_mgr = model_mgr + self.ms_data = None + self.psm_df = pd.DataFrame() + self.fragment_mz_df = pd.DataFrame() + self.fragment_intensity_df = pd.DataFrame() + + self._frag_types = frag_types + self._max_frag_charge = 2 # fixed + self.charged_frag_types = get_charged_frag_types( + self._frag_types, self._max_frag_charge + ) + self.colorscale_qualitative="Alphabet" + self.colorscale_sequential="Viridis" + + def load_ms_data(self, ms_file, dda=False): + if os.path.isfile(ms_file): + self.ms_data = None + if ms_file.lower().endswith('.hdf'): + self.ms_data = TimsTOF(ms_file) + elif ms_file.lower().endswith('.d'): + self.ms_data = TimsTOF(ms_file) + elif ms_file.lower().endswith('.raw'): + raw_data = ThermoRawData(centroided=True) + raw_data.import_raw(ms_file) + self.ms_data = AlphaTimsWrapper(raw_data, dda=dda) + elif ( + ms_file.lower().endswith('.wiff') or + ms_file.lower().endswith('.wiff2') + ): + raw_data = SciexWiffData(centroided=False) + raw_data.import_raw(ms_file) + self.ms_data = AlphaTimsWrapper(raw_data, dda=dda) + else: + self.ms_data = None + + def load_psms(self, + psm_file:str, + psm_type:str, + get_fragments:bool = False, + predict_fragments:bool = True, + )->dict: + """Load PSMs including DIA PSMs + + Parameters + ---------- + psm_file : str + PSM file path + + psm_type : str + Could be 'alphapept', 'diann', 'maxquant', + 'swath', 'spectronaut', ... + Both 'swath' and 'spectronaut' use the spec lib (TSV) format. + + get_fragments : bool, optional + If True, self.fragment_mz_df and + self.fragment_intensity_df will also be loaded or predicted. + By default False + + predict_fragments : bool, optional + If get_fragments is True, the fragments will be + loaded from psm_file or predicted. + If False and the psm_file is MaxQuant msms.txt + or spectral library files, it will load intensities from the psm_file. + Otherwise predict them. + By default True + """ + + if not get_fragments: + reader = psm_reader_provider.get_reader(psm_type) + add_alphabase_mods(reader) + reader.import_file(psm_file) + self.psm_df = reader.psm_df + return + + elif not predict_fragments: + if os.path.basename(psm_file).lower()=='msms.txt': + reader = MaxQuantMSMSReader( + frag_types=self._frag_types, + max_frag_charge=self._max_frag_charge + ) + elif psm_type.lower() in ['swath','spectroanut']: + reader = SpectronautMSMSReader( + frag_types=self._frag_types, + max_frag_charge=self._max_frag_charge + ) + else: + reader = None + + if reader is not None: + reader.import_file(psm_file) + psm_df = reader.psm_df + fragment_intensity_df = reader.fragment_intensity_df + fragment_mz_df = create_fragment_mz_dataframe( + psm_df, self.charged_frag_types, + reference_fragment_df=fragment_intensity_df, + ) + self.psm_df = psm_df + self.fragment_mz_df = fragment_mz_df + self.fragment_intensity_df = fragment_intensity_df + return + + reader = psm_reader_provider.get_reader(psm_type) + add_alphabase_mods(reader) + reader.import_file(psm_file) + psm_df = reader.psm_df + ret = self.model_mgr.predict_all( + psm_df + ) + self.psm_df = ret['precursor_df'] + self.fragment_mz_df = ret['fragment_mz_df'] + self.fragment_intensity_df = ret['fragment_intensity_df'] + + def predict_one_peptide( + self, one_pept_df:pd.DataFrame + )->dict: + """Predict RT/Mobility/MS2 for one peptide (df) + + Parameters + ---------- + one_pept_df : pd.DataFrame + AlphaBase DF containing only one peptide (one row) + + Returns + ------- + dict + peptide_info in alphaviz format + """ + if len(one_pept_df) == 0: return dict() + if isinstance(one_pept_df, pd.Series): + df = pd.DataFrame( + one_pept_df.to_dict(), index=[0] + ) + else: + if len(one_pept_df) > 1: + df = one_pept_df.iloc[0:1].copy() + else: + df = one_pept_df.copy() + + predict_dict = self.model_mgr.predict_all( + df, predict_items=['mobility','rt','ms2'], + multiprocessing=False + ) + df = predict_dict["precursor_df"] + frag_mz_df = predict_dict['fragment_mz_df'] + frag_inten_df = predict_dict['fragment_intensity_df'] + + peptide_info = dict( + sequence = df.sequence.values[0], + mods = df.mods.values[0], + mod_sites = df.mod_sites.values[0], + charge = df.charge.values[0], + ) + + peptide_info['mod_seq'] = get_mod_seq(**peptide_info) + peptide_info['mod_seq_charge'] = ( + peptide_info['mod_seq'] + '[' + str(peptide_info['charge']) + '+]' + ) + + peptide_info["mz"] = df.precursor_mz.values[0] + peptide_info["rt_pred"] = df.rt_pred.values[0] + peptide_info["mobility_pred"] = df.mobility_pred.values[0] + if 'rt' in df.columns: + peptide_info['rt_detected'] = df.rt.values[0] + peptide_info['rt'] = peptide_info['rt_detected']*60 + else: + peptide_info['rt'] = ( + peptide_info["rt_pred"]*self.ms_data.rt_max_value + ) + if 'mobility' in df.columns: + peptide_info['mobility_detected'] = df.mobility.values[0] + peptide_info['im'] = peptide_info['mobility_detected'] + else: + peptide_info['im'] = peptide_info['mobility_pred'] + + nAA = len(peptide_info["sequence"]) + def get_frag_type(column, idx, nAA): + if column[0] in "abc": + ion_num = idx+1 + else: + ion_num = nAA-idx-1 + charge = int(column[-1]) + return f"{column[0]}{ion_num}{column[1:-3]}{'+'*charge}", ion_num + frags = {} + intens = {} + frag_nums = {} + for column in frag_mz_df.columns.values: + for i,(mz,inten) in enumerate(zip( + frag_mz_df[column].values,frag_inten_df[column].values + )): + if mz < 10: continue + frag_type, ion_num = get_frag_type(column, i, nAA) + frags[frag_type] = mz + intens[frag_type] = inten + frag_nums[frag_type] = ion_num + peptide_info['fragment_mzs'] = frags + peptide_info['fragment_intensities'] = intens + peptide_info['fragment_numbers'] = frag_nums + peptide_info['fragments'] = peptide_info['fragment_mzs'] + return peptide_info + + def get_frag_df_from_peptide_info(self, peptide_info)->pd.DataFrame: + return pd.concat([ + pd.DataFrame().from_dict( + peptide_info['fragment_intensities'], orient='index', + columns=['intensity_values'] + ), + pd.DataFrame().from_dict( + peptide_info['fragment_mzs'], orient='index', + columns=['mz_values'] + ), + pd.DataFrame().from_dict( + peptide_info['fragment_numbers'], orient='index', + columns=['fragment_numbers'] + ), + ], axis=1).reset_index().rename(columns={'index':'ions'}) + + def plot_elution_profile( + self, + peptide_info: dict, + mz_tol: float = 50, + rt_tol: float = 30, + im_tol: float = 0.05, + # width: int = 900, + height: int = 400, + )->go.Figure: + """Based on `alphaviz.plotting.plot_elution_profile` + + Parameters + ---------- + peptide_info : dict + alphaviz peptide_info dict, + see `self.predict_one_peptide`. + + mz_tol : float, optional + in ppm, by default 50 + + rt_tol : float, optional + RT tol in seconds, by default 30 + + im_tol : float, optional + mobility tol, by default 0.05 + + height : int, optional + fig height, by default 400 + + Returns + ------- + go.Figure + plotly Figure object return by + `alphaviz.plotting.plot_elution_profile` + """ + return plot_elution_profile( + self.ms_data, peptide_info=peptide_info, + mass_dict={}, calculate_fragment_masses=False, + colorscale_qualitative=self.colorscale_qualitative, + colorscale_sequential=self.colorscale_sequential, + mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, + title=peptide_info['mod_seq_charge'], + height=height, + ) + + def plot_mirror_ms2(self, + spec_df:pd.DataFrame, + frag_info:Union[pd.DataFrame, dict], + title:str="", + mz_tol:float=50, + peak_line_width:float=1.5, + height=520, + color_dict:dict = { + '-': 'lightgrey', # '-' means umnatched + 'b': 'blue', 'y': 'red', + }, + template:str="plotly_white", + matching_mode:str="centroid", + plot_unmatched_peaks:bool=True, + )->go.Figure: + """Plot mirrored MS2 for PSMs. + Top: experimentally matched + + Parameters + ---------- + spec_df : pd.DataFrame + AlphaTims sliced DataFrame for raw data + + frag_info : Union[pd.DataFrame, dict] + Could be: + - Fragment DataFrame, see `self.get_frag_df_from_peptide_info` + - peptide_info, see `self.predict_one_peptide` + + title : str, optional + figure title, by default "" + + mz_tol : float, optional + in ppm, by default 50 + + peak_line_width : float, optional + peak line width, by default 1.5 + + height : int, optional + figure height, by default 520 + + color_dict : _type_, optional + Colors for differet peaks, by default + { '-': 'lightgrey', # '-' means umnatched 'b': 'blue', 'y': 'red', } + + template : str, optional + by default "plotly_white" + + matching_mode : str, optional + peak matching mode, by default "centroid" + + plot_unmatched_peaks : bool, optional + by default True + + Returns + ------- + go.Figure + plotly Figure object + """ + if isinstance(frag_info, pd.DataFrame): + frag_df = frag_info + else: + frag_df = self.get_frag_df_from_peptide_info(frag_info) + if not title: + title = frag_info['mod_seq_charge'] + + plot_df = self.match_ms2( + spec_df=spec_df, frag_df=frag_df, + mz_tol=mz_tol, + matching_mode=matching_mode, + include_unmatched_peak=plot_unmatched_peaks, + ) + + fig = go.Figure() + + if plot_unmatched_peaks: + self._add_fig_trace( + fig, plot_df[plot_df.ions=="-"], + color_dict['-'], hovertext=False + ) + self._add_fig_trace( + fig, plot_df[plot_df.ions.str.startswith('y')], + color_dict['y'], hovertext=True + ) + self._add_fig_trace( + fig, plot_df[plot_df.ions.str.startswith('b')], + color_dict['b'], hovertext=True + ) + + self._update_fig_layout( + fig, plot_df, color_dict, template, + peak_line_width, title, height + ) + + fig_comb = self._add_mass_err_subplot(fig) + self._add_mass_err_trace( + fig_comb, plot_df[ + plot_df.ions.str.startswith('b') + ].query("intensity_values > 0"), + color_dict['b'], + name='b ions' + ) + self._add_mass_err_trace( + fig_comb, plot_df[ + plot_df.ions.str.startswith('y') + ].query("intensity_values > 0"), + color_dict['y'], + name='y ions' + ) + fig_comb.update_yaxes( + title_text=r"ppm", row=5, col=1, + range=[-mz_tol, mz_tol] + ) + return fig_comb + + def match_ms2(self, spec_df, frag_df, + mz_tol=50, matching_mode="centroid", + include_unmatched_peak:bool=True, + ): + frag_df = frag_df.copy() + spec_df = spec_df.copy() + tols = spec_df.mz_values.values*mz_tol*1e-6 + if matching_mode == 'profile': + matched_idxes = match_profile_mz( + spec_df.mz_values.values, + frag_df.mz_values.values, + tols + ) + else: + matched_idxes = match_centroid_mz( + spec_df.mz_values.values, + frag_df.mz_values.values, + tols + ) + matched_intens = spec_df.intensity_values.values[matched_idxes] + matched_intens[matched_idxes==-1] = 0 + matched_mzs = spec_df.mz_values.values[matched_idxes] + mass_errs = ( + matched_mzs-frag_df.mz_values.values + )/frag_df.mz_values.values*1e6 + mass_errs[matched_idxes==-1] = 0 + matched_mzs[matched_idxes==-1] = 0 + + frag_df['intensity_matched'] = matched_intens + frag_df['intensity_values'] *= ( + -matched_intens.max()/frag_df.intensity_values.max() + ) + + matched_df = frag_df.copy() + matched_df['mz_values'] = matched_mzs + matched_df['intensity_values'] = matched_intens + matched_df['mass_dev_ppm'] = mass_errs + matched_df = matched_df[matched_idxes!=-1] + + df_list = [matched_df,frag_df,] + if include_unmatched_peak: + spec_df['ions'] = "-" + df_list.append(spec_df) + plot_df = pd.concat( + df_list + ).reset_index(drop=True) + + return plot_df + + def _add_mass_err_subplot(self, + fig, + ): + return plotly.subplots.make_subplots( + rows=6, cols=3, shared_xaxes=True, + figure=fig, + specs=[ + [{"rowspan": 4, "colspan": 3}, None, None], + [None, None, None], + [None, None, None], + [None, None, None], + [{"colspan": 3}, None, None], + [{}, {}, {}] + ], + vertical_spacing=0.07, + column_widths=[0.25, 0.5, 0.25] + ) + + def _add_mass_err_trace(self, + subfig, df, color, name, + ): + subfig.add_trace( + go.Scatter( + x=df.mz_values, + y=df.mass_dev_ppm.round(4), + hovertext=df.ions, + hovertemplate='m/z: %{x};
Mass error(ppm): %{y};
Ion: %{hovertext}.', + mode='markers', + marker=dict( + color=color, + size=6 + ), + name=name + ), + row=5, col=1 + ) + + def _update_fig_layout(self, + fig, plot_df, color_dict, template, + spectrum_line_width, title, height, + ): + fig.update_layout( + template=template, + shapes=[ + dict( + type='line', + xref='x', + yref='y', + x0=plot_df.loc[i, 'mz_values'], + y0=0, + x1=plot_df.loc[i, 'mz_values'], + y1=plot_df.loc[i, 'intensity_values'], + line=dict( + color=color_dict[plot_df.loc[i, 'ions'][0]], + width=spectrum_line_width + ) + ) for i in plot_df.index + ], + xaxis=dict( + visible=True, + title='m/z', + ), + yaxis=dict( + title='intensity', + ), + legend=dict( + orientation="h", + x=1, + xanchor="right", + yanchor="bottom", + y=1.01 + ), + hovermode="x", + height=height, + title=dict( + text=title, + yanchor='bottom' + ) + ) + + def _add_fig_trace(self, + fig, df, color, hovertext=True + ): + fig.add_trace( + go.Scatter( + x=df.mz_values, + y=df.intensity_values, + mode='markers', + marker=dict(color=color, size=1), + hovertext= df.ions if hovertext else None, + hovertemplate='m/z: %{x}
Intensity: %{y}', + name='', + showlegend=False + ) + ) + + diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb new file mode 100644 index 0000000..3fcd6b4 --- /dev/null +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -0,0 +1,361225 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "%reload_ext autoreload\n", + "%autoreload 2" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2022-09-13 12:25:22> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_y46i2e9x. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 841621094400\n", + "2022-09-13 12:25:22> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", + "2022-09-13 12:25:22> \n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "WARNING:param.Parameterized: Use method 'warning' via param namespace \n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2022-09-13 12:25:22> Use method 'warning' via param namespace \n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "WARNING:param.main: pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2022-09-13 12:25:22> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n", + "Device `gpu` is not available, set to `cpu`\n", + "Device `gpu` is not available, set to `cpu`\n", + "Device `gpu` is not available, set to `cpu`\n" + ] + } + ], + "source": [ + "from alphaviz.contrib.ms_plot import MS_Plotter\n", + "\n", + "from peptdeep.pretrained_models import ModelManager\n", + "\n", + "model_mgr = ModelManager(mask_modloss=True)\n", + "model_mgr.rt_model.load(\"/Users/zengwenfeng/Workspace/Data/HLA_DIA/model/HLA_DIA_tuned_rt.pth\")\n", + "model_mgr.ms2_model.load(\"/Users/zengwenfeng/Workspace/Data/HLA_DIA/model/HLA_lib_tuned_ms2.pth\")\n", + "\n", + "plotter = MS_Plotter(model_mgr)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "# path to the .raw folder or .hdf file\n", + "experimental_file = '/Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.raw'\n", + "# path to the DIA-NN output folder\n", + "diann_tsv = '/Users/zengwenfeng/Workspace/Data/HLA_DIA/Umpire_tuned_RA957_A6801_all.tsv'" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "plotter.load_ms_data(experimental_file, dda=False)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "hovertemplate": "RT: %{x};
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raw_namesequencechargertmobilityproteinsuniprot_idsgenesscan_numscorespec_idxmodsmod_sitesnAArt_normprecursor_mzccs
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+ "nbformat_minor": 4 +} From fd007b1eeba9a7ce1887c51d76ff63cc59f19953 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Tue, 13 Sep 2022 15:14:38 +0200 Subject: [PATCH 02/55] MS_Plotter.model_mgr.transfer_learn() --- alphaviz/contrib/ms_plot.py | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/alphaviz/contrib/ms_plot.py b/alphaviz/contrib/ms_plot.py index d01999c..384819d 100644 --- a/alphaviz/contrib/ms_plot.py +++ b/alphaviz/contrib/ms_plot.py @@ -178,6 +178,20 @@ def load_psms(self, self.fragment_mz_df = ret['fragment_mz_df'] self.fragment_intensity_df = ret['fragment_intensity_df'] + def transfer_learn(self): + """ + Transfer learning for RT and CCS models based on self.psm_df, + and if applicable, MS2 model based on self.fragment_intensity_df + """ + self.model_mgr.train_ccs_model( + self.psm_df + ) + self.model_mgr.train_rt_model(self.psm_df) + self.model_mgr.train_ms2_model( + self.psm_df, self.fragment_intensity_df + ) + + def predict_one_peptide( self, one_pept_df:pd.DataFrame )->dict: From 043096c84808eb7ac131a12bb2975640a2c8c9b0 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Tue, 13 Sep 2022 15:16:03 +0200 Subject: [PATCH 03/55] MS_Plotter.model_mgr.transfer_learn() --- alphaviz/contrib/ms_plot.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/alphaviz/contrib/ms_plot.py b/alphaviz/contrib/ms_plot.py index 384819d..673624c 100644 --- a/alphaviz/contrib/ms_plot.py +++ b/alphaviz/contrib/ms_plot.py @@ -132,6 +132,9 @@ def load_psms(self, Otherwise predict them. By default True """ + self.psm_df = pd.DataFrame() + self.fragment_mz_df = pd.DataFrame() + self.fragment_intensity_df = pd.DataFrame() if not get_fragments: reader = psm_reader_provider.get_reader(psm_type) @@ -187,9 +190,10 @@ def transfer_learn(self): self.psm_df ) self.model_mgr.train_rt_model(self.psm_df) - self.model_mgr.train_ms2_model( - self.psm_df, self.fragment_intensity_df - ) + if len(self.fragment_intensity_df) > 0: + self.model_mgr.train_ms2_model( + self.psm_df, self.fragment_intensity_df + ) def predict_one_peptide( From 10f8b98d89650850a7c01f15050758e5114ba1c7 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Tue, 13 Sep 2022 23:01:40 +0200 Subject: [PATCH 04/55] easier access data --- alphaviz/contrib/ms_plot.py | 113 +++++++--- alphaviz/plotting.py | 6 +- nbs/tutorial_DIANN_alphabase.ipynb | 331 ++--------------------------- 3 files changed, 102 insertions(+), 348 deletions(-) diff --git a/alphaviz/contrib/ms_plot.py b/alphaviz/contrib/ms_plot.py index 673624c..f670662 100644 --- a/alphaviz/contrib/ms_plot.py +++ b/alphaviz/contrib/ms_plot.py @@ -1,9 +1,10 @@ import os -from typing import Union +from typing import Union, Tuple import pandas as pd import numpy as np import plotly +import torch import plotly.graph_objects as go @@ -25,6 +26,10 @@ match_centroid_mz, match_profile_mz ) +from peptdeep.model.ms2 import ( + pearson_correlation, spearman_correlation +) + from alphatims.bruker import TimsTOF from alpharaw.thermo import ThermoRawData from alpharaw.sciex import SciexWiffData @@ -79,6 +84,13 @@ def __init__(self, ) self.colorscale_qualitative="Alphabet" self.colorscale_sequential="Viridis" + self.plotly_template_color="plotly_white" + self.peak_line_width = 1.5 + self.plot_height = 550 + + # hovermode = "x" | "y" | "closest" | False | "x unified" | "y unified" + self.profile_plot_hovermode = 'closest' + self.ms2_plot_hovermode = 'x' def load_ms_data(self, ms_file, dda=False): if os.path.isfile(ms_file): @@ -195,7 +207,6 @@ def transfer_learn(self): self.psm_df, self.fragment_intensity_df ) - def predict_one_peptide( self, one_pept_df:pd.DataFrame )->dict: @@ -284,6 +295,21 @@ def get_frag_type(column, idx, nAA): peptide_info['fragments'] = peptide_info['fragment_mzs'] return peptide_info + def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: + im_slice = ( + slice(None) if peptide_info['im'] == 0 else + slice(peptide_info['im']-0.05,peptide_info['im']+0.05) + ) + rt_slice = slice(peptide_info['rt']-0.5,peptide_info['rt']+0.5) + + spec_df = self.ms_data[ + rt_slice, im_slice + ] + return spec_df[ + (spec_df.quad_low_mz_values <= peptide_info['mz']) + &(spec_df.quad_high_mz_values >= peptide_info['mz']) + ].reset_index() + def get_frag_df_from_peptide_info(self, peptide_info)->pd.DataFrame: return pd.concat([ pd.DataFrame().from_dict( @@ -306,8 +332,6 @@ def plot_elution_profile( mz_tol: float = 50, rt_tol: float = 30, im_tol: float = 0.05, - # width: int = 900, - height: int = 400, )->go.Figure: """Based on `alphaviz.plotting.plot_elution_profile` @@ -342,21 +366,20 @@ def plot_elution_profile( colorscale_sequential=self.colorscale_sequential, mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, title=peptide_info['mod_seq_charge'], - height=height, + height=self.plot_height, + hovermode=self.plotly_hovermode, + template_color=self.plotly_template_color ) def plot_mirror_ms2(self, - spec_df:pd.DataFrame, frag_info:Union[pd.DataFrame, dict], + spec_df:pd.DataFrame=None, title:str="", mz_tol:float=50, - peak_line_width:float=1.5, - height=520, color_dict:dict = { '-': 'lightgrey', # '-' means umnatched 'b': 'blue', 'y': 'red', }, - template:str="plotly_white", matching_mode:str="centroid", plot_unmatched_peaks:bool=True, )->go.Figure: @@ -365,13 +388,19 @@ def plot_mirror_ms2(self, Parameters ---------- - spec_df : pd.DataFrame - AlphaTims sliced DataFrame for raw data frag_info : Union[pd.DataFrame, dict] Could be: - Fragment DataFrame, see `self.get_frag_df_from_peptide_info` - peptide_info, see `self.predict_one_peptide` + If it is pd.DataFrame, spec_df must be provided. + Otherwise (i.e. peptide_info) this method will + slice self.ms_data based on peptide_info + (see `MS_Plotter.get_ms2_spec_df`) + + spec_df : pd.DataFrame, optional + AlphaTims sliced DataFrame for raw data, + by default None title : str, optional figure title, by default "" @@ -379,19 +408,10 @@ def plot_mirror_ms2(self, mz_tol : float, optional in ppm, by default 50 - peak_line_width : float, optional - peak line width, by default 1.5 - - height : int, optional - figure height, by default 520 - color_dict : _type_, optional Colors for differet peaks, by default { '-': 'lightgrey', # '-' means umnatched 'b': 'blue', 'y': 'red', } - template : str, optional - by default "plotly_white" - matching_mode : str, optional peak matching mode, by default "centroid" @@ -405,18 +425,24 @@ def plot_mirror_ms2(self, """ if isinstance(frag_info, pd.DataFrame): frag_df = frag_info + if spec_df is None: + raise ValueError('Arg spec_df must be provided when Arg frag_df is a DF') else: frag_df = self.get_frag_df_from_peptide_info(frag_info) + if spec_df is None: + spec_df = self.get_ms2_spec_df(frag_info) if not title: title = frag_info['mod_seq_charge'] - plot_df = self.match_ms2( + plot_df, pcc, spc = self.match_ms2( spec_df=spec_df, frag_df=frag_df, mz_tol=mz_tol, matching_mode=matching_mode, include_unmatched_peak=plot_unmatched_peaks, ) + title += f" PCC={pcc:.3f}" + fig = go.Figure() if plot_unmatched_peaks: @@ -434,8 +460,10 @@ def plot_mirror_ms2(self, ) self._update_fig_layout( - fig, plot_df, color_dict, template, - peak_line_width, title, height + fig, plot_df, color_dict, + self.plotly_template_color, + self.peak_line_width, title, + self.plot_height ) fig_comb = self._add_mass_err_subplot(fig) @@ -459,10 +487,29 @@ def plot_mirror_ms2(self, ) return fig_comb - def match_ms2(self, spec_df, frag_df, + def match_ms2(self, + spec_df: pd.DataFrame, + frag_df: pd.DataFrame, mz_tol=50, matching_mode="centroid", include_unmatched_peak:bool=True, - ): + )->Tuple[pd.DataFrame, float, float]: + """ + + Parameters + ---------- + spec_df : pd.DataFrame + AlphaTims DF object + + frag_df : pd.DataFrame + Fragment DF of peptides, similar to spec_df + + Returns + ------- + Tuple[pd.DataFrame, float, float] + pd.DataFrame: DF contains matched, predicted and unmatched peaks + float: Pearson correlation + float: Spearman correlation + """ frag_df = frag_df.copy() spec_df = spec_df.copy() tols = spec_df.mz_values.values*mz_tol*1e-6 @@ -487,6 +534,18 @@ def match_ms2(self, spec_df, frag_df, mass_errs[matched_idxes==-1] = 0 matched_mzs[matched_idxes==-1] = 0 + + pcc = pearson_correlation( + torch.tensor(matched_intens.reshape(1,-1)), + torch.tensor(frag_df.intensity_values.values.reshape(1,-1)) + ).item() + + spc = spearman_correlation( + torch.tensor(matched_intens.reshape(1,-1)), + torch.tensor(frag_df.intensity_values.values.reshape(1,-1)), + device=torch.device('cpu') + ).item() + frag_df['intensity_matched'] = matched_intens frag_df['intensity_values'] *= ( -matched_intens.max()/frag_df.intensity_values.max() @@ -506,7 +565,7 @@ def match_ms2(self, spec_df, frag_df, df_list ).reset_index(drop=True) - return plot_df + return plot_df, pcc, spc def _add_mass_err_subplot(self, fig, @@ -580,7 +639,7 @@ def _update_fig_layout(self, yanchor="bottom", y=1.01 ), - hovermode="x", + hovermode=self.ms2_plot_hovermode, height=height, title=dict( text=title, diff --git a/alphaviz/plotting.py b/alphaviz/plotting.py index df8c9df..ce86233 100644 --- a/alphaviz/plotting.py +++ b/alphaviz/plotting.py @@ -1304,6 +1304,8 @@ def plot_elution_profile( title: str = "", # width: int = 900, height: int = 400, + hovermode:str = 'x unified', + template_color:str = 'plotly_white', ): """Plot an elution profile plot for the specified precursor and all his identified fragments. @@ -1434,10 +1436,10 @@ def plot_elution_profile( color='black' ), ), - template='plotly_white', + template=template_color, # width=width, height=height, - hovermode='x unified', + hovermode=hovermode, showlegend=True ) return fig diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index 3fcd6b4..8528a81 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -353591,27 +353591,27 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 15, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "553.2826115766334" + "(553.2826115766334, 60.72169999999999)" ] }, - "execution_count": 8, + "execution_count": 15, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "peptide_info['mz']" + "peptide_info['mz'], peptide_info['rt']/60" ] }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 32, "metadata": {}, "outputs": [ { @@ -357863,7 +357863,7 @@ ], "layout": { "height": 600, - "hovermode": "x unified", + "hovermode": "closest", "legend": { "font": { "color": "black", @@ -358727,323 +358727,15 @@ } ], "source": [ + "plotter.profile_plot_hovermode = 'closest'\n", "plotter.plot_elution_profile(\n", " peptide_info, mz_tol=20, rt_tol=180,\n", - " height=600\n", ")" ] }, { "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
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raw_indicesframe_indicesscan_indicesprecursor_indicespush_indicestof_indicesrt_valuesrt_values_minmobility_valuesquad_low_mz_valuesquad_high_mz_valuesmz_valuesintensity_valuescorrected_intensity_values
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934 rows × 14 columns

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" - ], - "text/plain": [ - " raw_indices frame_indices scan_indices precursor_indices \\\n", - "2333 36861888 44537 0 9 \n", - "2334 36861889 44537 0 9 \n", - "2335 36861890 44537 0 9 \n", - "2336 36861891 44537 0 9 \n", - "2337 36861892 44537 0 9 \n", - "... ... ... ... ... \n", - "3262 36862817 44537 0 9 \n", - "3263 36862818 44537 0 9 \n", - "3264 36862819 44537 0 9 \n", - "3265 36862820 44537 0 9 \n", - "3266 36862821 44537 0 9 \n", - "\n", - " push_indices tof_indices rt_values rt_values_min mobility_values \\\n", - "2333 44537 10739 3643.30182 60.721697 0.0 \n", - "2334 44537 11033 3643.30182 60.721697 0.0 \n", - "2335 44537 20865 3643.30182 60.721697 0.0 \n", - "2336 44537 21230 3643.30182 60.721697 0.0 \n", - "2337 44537 31080 3643.30182 60.721697 0.0 \n", - "... ... ... ... ... ... \n", - "3262 44537 7924155 3643.30182 60.721697 0.0 \n", - "3263 44537 7934117 3643.30182 60.721697 0.0 \n", - "3264 44537 8084197 3643.30182 60.721697 0.0 \n", - "3265 44537 8094238 3643.30182 60.721697 0.0 \n", - "3266 44537 8575797 3643.30182 60.721697 0.0 \n", - "\n", - " quad_low_mz_values quad_high_mz_values mz_values intensity_values \\\n", - "2333 547.0 568.0 200.0739 50281.707031 \n", - "2334 547.0 568.0 200.1033 45716.878906 \n", - "2335 547.0 568.0 201.0865 80766.179688 \n", - "2336 547.0 568.0 201.1230 428873.218750 \n", - "2337 547.0 568.0 202.1080 40090.105469 \n", - "... ... ... ... ... \n", - "3262 547.0 568.0 991.4155 826088.187500 \n", - "3263 547.0 568.0 992.4117 212218.171875 \n", - "3264 547.0 568.0 1007.4197 166069.921875 \n", - "3265 547.0 568.0 1008.4238 108117.343750 \n", - "3266 547.0 568.0 1056.5797 86543.140625 \n", - "\n", - " corrected_intensity_values \n", - "2333 50281 \n", - "2334 45716 \n", - "2335 80766 \n", - "2336 428873 \n", - "2337 40090 \n", - "... ... \n", - "3262 826088 \n", - "3263 212218 \n", - "3264 166069 \n", - "3265 108117 \n", - "3266 86543 \n", - "\n", - "[934 rows x 14 columns]" - ] - }, - "execution_count": 10, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "spec_df = plotter.ms_data[\n", - " peptide_info['rt']-0.2:peptide_info['rt']+0.2,\n", - "]\n", - "spec_df = spec_df[\n", - " (spec_df.quad_low_mz_values <= peptide_info['mz'])\n", - " &(spec_df.quad_high_mz_values >= peptide_info['mz'])\n", - " |(spec_df.quad_high_mz_values < 0)\n", - "]\n", - "spec_df" - ] - }, - { - "cell_type": "code", - "execution_count": 11, + "execution_count": 36, "metadata": {}, "outputs": [ { @@ -359371,7 +359063,7 @@ } ], "layout": { - "height": 520, + "height": 600, "hovermode": "x", "legend": { "orientation": "h", @@ -361071,7 +360763,7 @@ } }, "title": { - "text": "_YAYGFEKPSAIQQR_[3+]", + "text": "_YAYGFEKPSAIQQR_[3+] PCC=0.980", "yanchor": "bottom" }, "xaxis": { @@ -361166,8 +360858,9 @@ } ], "source": [ + "plotter.ms2_plot_hovermode = 'x'\n", + "plotter.peak_line_width = 1.5\n", "fig = plotter.plot_mirror_ms2(\n", - " spec_df, \n", " peptide_info,\n", " mz_tol=10,\n", " plot_unmatched_peaks=False,\n", From 9fa28a1e9b7cdf086f63186beaa7929a3dced360 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Tue, 13 Sep 2022 23:08:55 +0200 Subject: [PATCH 05/55] FIX plotly_hovermode --- alphaviz/contrib/ms_plot.py | 2 +- nbs/tutorial_DIANN_alphabase.ipynb | 2 -- 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/alphaviz/contrib/ms_plot.py b/alphaviz/contrib/ms_plot.py index f670662..ca204a2 100644 --- a/alphaviz/contrib/ms_plot.py +++ b/alphaviz/contrib/ms_plot.py @@ -367,7 +367,7 @@ def plot_elution_profile( mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, title=peptide_info['mod_seq_charge'], height=self.plot_height, - hovermode=self.plotly_hovermode, + hovermode=self.profile_plot_hovermode, template_color=self.plotly_template_color ) diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index 8528a81..2444caa 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -358727,7 +358727,6 @@ } ], "source": [ - "plotter.profile_plot_hovermode = 'closest'\n", "plotter.plot_elution_profile(\n", " peptide_info, mz_tol=20, rt_tol=180,\n", ")" @@ -360858,7 +360857,6 @@ } ], "source": [ - "plotter.ms2_plot_hovermode = 'x'\n", "plotter.peak_line_width = 1.5\n", "fig = plotter.plot_mirror_ms2(\n", " peptide_info,\n", From a3cf6785344fd97af4dd3424cfa8f568015bab36 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Wed, 14 Sep 2022 10:31:39 +0200 Subject: [PATCH 06/55] minor updates --- alphaviz/contrib/ms_plot.py | 45 ++++++-- nbs/tutorial_DIANN_alphabase.ipynb | 161 +++++++++++++++++++++++------ 2 files changed, 164 insertions(+), 42 deletions(-) diff --git a/alphaviz/contrib/ms_plot.py b/alphaviz/contrib/ms_plot.py index ca204a2..8b1721a 100644 --- a/alphaviz/contrib/ms_plot.py +++ b/alphaviz/contrib/ms_plot.py @@ -35,7 +35,10 @@ from alpharaw.sciex import SciexWiffData from alpharaw.wrappers.alphatims_wrapper import AlphaTimsWrapper -from alphaviz.plotting import plot_elution_profile +from alphaviz.plotting import ( + plot_elution_profile, + plot_elution_profile_heatmap, +) def get_mod_seq(sequence, mods, mod_sites, **kwargs): seq = '_'+sequence+'_' @@ -91,6 +94,9 @@ def __init__(self, # hovermode = "x" | "y" | "closest" | False | "x unified" | "y unified" self.profile_plot_hovermode = 'closest' self.ms2_plot_hovermode = 'x' + self.heatmap_background_color = 'black' + self.heatmap_colormap = 'fire' + self.n_heatmap_cols = 5 def load_ms_data(self, ms_file, dda=False): if os.path.isfile(ms_file): @@ -250,7 +256,7 @@ def predict_one_peptide( peptide_info['mod_seq'] = get_mod_seq(**peptide_info) peptide_info['mod_seq_charge'] = ( - peptide_info['mod_seq'] + '[' + str(peptide_info['charge']) + '+]' + peptide_info['mod_seq'] + ',' + str(peptide_info['charge']) + '+' ) peptide_info["mz"] = df.precursor_mz.values[0] @@ -326,8 +332,25 @@ def get_frag_df_from_peptide_info(self, peptide_info)->pd.DataFrame: ), ], axis=1).reset_index().rename(columns={'index':'ions'}) - def plot_elution_profile( - self, + def plot_elution_profile_heatmap(self, + peptide_info: dict, + mz_tol: float = 50, + rt_tol: float = 30, + im_tol: float = 0.05, + ): + raise NotImplementedError('TODO for timsTOF data') + return plot_elution_profile_heatmap( + self.ms_data, peptide_info, + mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, + title = peptide_info['mod_seq_charge'], + height=self.plot_height, + n_cols=self.n_heatmap_cols, + background_color=self.heatmap_background_color, + colormap=self.heatmap_colormap, + mass_dict={}, calculate_fragment_masses=False, + ) + + def plot_elution_profile(self, peptide_info: dict, mz_tol: float = 50, rt_tol: float = 30, @@ -459,7 +482,7 @@ def plot_mirror_ms2(self, color_dict['b'], hovertext=True ) - self._update_fig_layout( + self._add_fig_vlines( fig, plot_df, color_dict, self.plotly_template_color, self.peak_line_width, title, @@ -485,6 +508,9 @@ def plot_mirror_ms2(self, title_text=r"ppm", row=5, col=1, range=[-mz_tol, mz_tol] ) + fig_comb.update_xaxes( + title_text='m/z', row=5, col=1, matches='x' + ) return fig_comb def match_ms2(self, @@ -604,7 +630,7 @@ def _add_mass_err_trace(self, row=5, col=1 ) - def _update_fig_layout(self, + def _add_fig_vlines(self, fig, plot_df, color_dict, template, spectrum_line_width, title, height, ): @@ -625,10 +651,6 @@ def _update_fig_layout(self, ) ) for i in plot_df.index ], - xaxis=dict( - visible=True, - title='m/z', - ), yaxis=dict( title='intensity', ), @@ -657,7 +679,8 @@ def _add_fig_trace(self, mode='markers', marker=dict(color=color, size=1), hovertext= df.ions if hovertext else None, - hovertemplate='m/z: %{x}
Intensity: %{y}', + hovertemplate='%{text}
m/z: %{x}
Intensity: %{y}', + text=df.ions, name='', showlegend=False ) diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index 2444caa..dcb10cb 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -19,9 +19,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-13 12:25:22> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_y46i2e9x. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 841621094400\n", - "2022-09-13 12:25:22> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", - "2022-09-13 12:25:22> \n" + "2022-09-14 10:10:29> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_mvlnhlcb. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 830781730816\n", + "2022-09-14 10:10:29> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", + "2022-09-14 10:10:29> \n" ] }, { @@ -35,7 +35,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-13 12:25:22> Use method 'warning' via param namespace \n" + "2022-09-14 10:10:29> Use method 'warning' via param namespace \n" ] }, { @@ -49,7 +49,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-13 12:25:22> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n", + "2022-09-14 10:10:29> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n", "Device `gpu` is not available, set to `cpu`\n", "Device `gpu` is not available, set to `cpu`\n", "Device `gpu` is not available, set to `cpu`\n" @@ -75,7 +75,8 @@ "outputs": [], "source": [ "# path to the .raw folder or .hdf file\n", - "experimental_file = '/Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.raw'\n", + "raw_file = '/Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.raw'\n", + "hdf = raw_file[:-3]+'tims.hdf'\n", "# path to the DIA-NN output folder\n", "diann_tsv = '/Users/zengwenfeng/Workspace/Data/HLA_DIA/Umpire_tuned_RA957_A6801_all.tsv'" ] @@ -84,9 +85,26 @@ "cell_type": "code", "execution_count": 4, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2022-09-14 10:10:33> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-14 10:10:33> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-14 10:10:33> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" + ] + } + ], "source": [ - "plotter.load_ms_data(experimental_file, dda=False)" + "import os\n", + "if os.path.isfile(hdf):\n", + " plotter.load_ms_data(hdf, dda=False)\n", + "else:\n", + " plotter.load_ms_data(raw_file, dda=False)\n", + " plotter.ms_data.save_as_hdf(\n", + " os.path.dirname(hdf), os.path.basename(hdf)\n", + " )" ] }, { @@ -353536,26 +353554,37 @@ "cell_type": "code", "execution_count": 7, "metadata": {}, + "outputs": [], + "source": [ + "import torch\n", + "if torch.cuda.is_available(): # cpu is not too slow in fact\n", + " plotter.transfer_learn()" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-13 12:30:35> Predicting RT ...\n" + "2022-09-14 10:10:52> Predicting RT ...\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 1/1 [00:00<00:00, 46.32it/s]" + "100%|██████████| 1/1 [00:00<00:00, 46.20it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-13 12:30:35> Predicting mobility ...\n" + "2022-09-14 10:10:52> Predicting mobility ...\n" ] }, { @@ -353563,14 +353592,14 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 102.50it/s]" + "100%|██████████| 1/1 [00:00<00:00, 59.33it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-13 12:30:35> Predicting MS2 ...\n" + "2022-09-14 10:10:52> Predicting MS2 ...\n" ] }, { @@ -353578,7 +353607,7 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 73.10it/s]\n" + "100%|██████████| 1/1 [00:00<00:00, 48.85it/s]\n" ] } ], @@ -353591,7 +353620,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 9, "metadata": {}, "outputs": [ { @@ -353600,7 +353629,7 @@ "(553.2826115766334, 60.72169999999999)" ] }, - "execution_count": 15, + "execution_count": 9, "metadata": {}, "output_type": "execute_result" } @@ -353611,7 +353640,7 @@ }, { "cell_type": "code", - "execution_count": 32, + "execution_count": 10, "metadata": {}, "outputs": [ { @@ -357862,7 +357891,7 @@ } ], "layout": { - "height": 600, + "height": 550, "hovermode": "closest", "legend": { "font": { @@ -358697,7 +358726,7 @@ "font": { "size": 16 }, - "text": "_YAYGFEKPSAIQQR_[3+]", + "text": "_YAYGFEKPSAIQQR_,3+", "x": 0.5, "xanchor": "center", "yanchor": "top" @@ -358734,7 +358763,7 @@ }, { "cell_type": "code", - "execution_count": 36, + "execution_count": 11, "metadata": {}, "outputs": [ { @@ -358745,7 +358774,7 @@ }, "data": [ { - "hovertemplate": "m/z: %{x}
Intensity: %{y}", + "hovertemplate": "%{text}
m/z: %{x}
Intensity: %{y}", "hovertext": [ "y9+", "y8+", @@ -358792,6 +358821,45 @@ "mode": "markers", "name": "", "showlegend": false, + "text": [ + "y9+", + "y8+", + "y7+", + "y6+", + "y4+", + "y2+", + "y13++", + "y12++", + "y11++", + "y8++", + "y7++", + "y13+", + "y12+", + "y11+", + "y10+", + "y9+", + "y8+", + "y7+", + "y6+", + "y5+", + "y4+", + "y3+", + "y2+", + "y1+", + "y13++", + "y12++", + "y11++", + "y10++", + "y9++", + "y8++", + "y7++", + "y6++", + "y5++", + "y4++", + "y3++", + "y2++", + "y1++" + ], "type": "scatter", "x": [ 1056.5797, @@ -358873,7 +358941,7 @@ ] }, { - "hovertemplate": "m/z: %{x}
Intensity: %{y}", + "hovertemplate": "%{text}
m/z: %{x}
Intensity: %{y}", "hovertext": [ "b2+", "b3+", @@ -358913,6 +358981,38 @@ "mode": "markers", "name": "", "showlegend": false, + "text": [ + "b2+", + "b3+", + "b7+", + "b9++", + "b1+", + "b2+", + "b3+", + "b4+", + "b5+", + "b6+", + "b7+", + "b8+", + "b9+", + "b10+", + "b11+", + "b12+", + "b13+", + "b1++", + "b2++", + "b3++", + "b4++", + "b5++", + "b6++", + "b7++", + "b8++", + "b9++", + "b10++", + "b11++", + "b12++", + "b13++" + ], "type": "scatter", "x": [ 235.1072, @@ -359062,7 +359162,7 @@ } ], "layout": { - "height": 600, + "height": 550, "hovermode": "x", "legend": { "orientation": "h", @@ -360762,7 +360862,7 @@ } }, "title": { - "text": "_YAYGFEKPSAIQQR_[3+] PCC=0.980", + "text": "_YAYGFEKPSAIQQR_,3+ PCC=0.980", "yanchor": "bottom" }, "xaxis": { @@ -360770,18 +360870,18 @@ "domain": [ 0, 1 - ], - "title": { - "text": "m/z" - }, - "visible": true + ] }, "xaxis2": { "anchor": "y2", "domain": [ 0, 1 - ] + ], + "matches": "x", + "title": { + "text": "m/z" + } }, "xaxis3": { "anchor": "y3", @@ -360857,7 +360957,6 @@ } ], "source": [ - "plotter.peak_line_width = 1.5\n", "fig = plotter.plot_mirror_ms2(\n", " peptide_info,\n", " mz_tol=10,\n", From 4f8e52c7d7bb337703b3464d2db8cfb0dcb47a3c Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Wed, 14 Sep 2022 20:53:24 +0200 Subject: [PATCH 07/55] update to peptdeep latest version --- alphaviz/contrib/ms_plot.py | 4 +--- alphaviz/gui.py | 9 ++++----- nbs/tutorial_DIANN.ipynb | 15 ++++++++++----- nbs/tutorial_DIANN_alphabase.ipynb | 12 ++++++++++-- requirements/requirements.txt | 4 ++-- requirements/requirements_development.txt | 4 ++++ requirements/requirements_gui.txt | 4 ++++ 7 files changed, 35 insertions(+), 17 deletions(-) diff --git a/alphaviz/contrib/ms_plot.py b/alphaviz/contrib/ms_plot.py index 8b1721a..dacaa65 100644 --- a/alphaviz/contrib/ms_plot.py +++ b/alphaviz/contrib/ms_plot.py @@ -204,9 +204,7 @@ def transfer_learn(self): Transfer learning for RT and CCS models based on self.psm_df, and if applicable, MS2 model based on self.fragment_intensity_df """ - self.model_mgr.train_ccs_model( - self.psm_df - ) + self.model_mgr.train_ccs_model(self.psm_df) self.model_mgr.train_rt_model(self.psm_df) if len(self.fragment_intensity_df) > 0: self.model_mgr.train_ms2_model( diff --git a/alphaviz/gui.py b/alphaviz/gui.py index 2e0f571..7bda8cd 100644 --- a/alphaviz/gui.py +++ b/alphaviz/gui.py @@ -541,10 +541,9 @@ def load_data(self, *args): self.psm_df['instrument'] = 'timsTOF' # trained on more Lumos files therefore should work better # than 'timsTOF' - self.psm_df['spec_idx'] += 1 - self.model_mgr.psm_num_to_tune_rt_ccs = 500 - self.model_mgr.fine_tune_rt_model(self.psm_df) - # self.model_mgr.fine_tune_ccs_model(self.psm_df) + self.model_mgr.psm_num_to_train_rt_ccs = 500 + self.model_mgr.train_rt_model(self.psm_df) + # self.model_mgr.train_ccs_model(self.psm_df) self.trigger_dependancy() self.upload_progress.active = False @@ -2382,7 +2381,7 @@ def run_prediction(self, *args): print(f'cannot convert the column {col}') df.mod_sites = df.mod_sites.astype('str') df.mod_sites.replace('0', '', inplace=True) - df['nce'] = 30 + df['nce'] = 30.0 df['instrument'] = 'Lumos' self.predicted_dict = self.data.model_mgr.predict_all( df, diff --git a/nbs/tutorial_DIANN.ipynb b/nbs/tutorial_DIANN.ipynb index 2658f16..dcfa189 100644 --- a/nbs/tutorial_DIANN.ipynb +++ b/nbs/tutorial_DIANN.ipynb @@ -58734,9 +58734,9 @@ "metadata": {}, "outputs": [], "source": [ - "model_mgr.psm_num_to_tune_rt_ccs = 1000\n", - "model_mgr.fine_tune_rt_model(psm_df)\n", - "# model_mgr.fine_tune_ccs_model(psm_df)" + "model_mgr.psm_num_to_train_rt_ccs = 1000\n", + "model_mgr.train_rt_model(psm_df)\n", + "# model_mgr.train_ccs_model(psm_df)" ] }, { @@ -58949,7 +58949,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3 (ipykernel)", + "display_name": "Python 3.8.3 ('base')", "language": "python", "name": "python3" }, @@ -58963,7 +58963,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.8.12" + "version": "3.8.3" }, "toc": { "base_numbering": 1, @@ -58977,6 +58977,11 @@ "toc_position": {}, "toc_section_display": true, "toc_window_display": false + }, + "vscode": { + "interpreter": { + "hash": "8a3b27e141e49c996c9b863f8707e97aabd49c4a7e8445b9b783b34e4a21a9b2" + } } }, "nbformat": 4, diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index dcb10cb..41e4aa3 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -1,5 +1,15 @@ { "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# install the latest alphapeptdeep\n", + "# %pip install peptdeep -U" + ] + }, { "cell_type": "code", "execution_count": 1, @@ -62,8 +72,6 @@ "from peptdeep.pretrained_models import ModelManager\n", "\n", "model_mgr = ModelManager(mask_modloss=True)\n", - "model_mgr.rt_model.load(\"/Users/zengwenfeng/Workspace/Data/HLA_DIA/model/HLA_DIA_tuned_rt.pth\")\n", - "model_mgr.ms2_model.load(\"/Users/zengwenfeng/Workspace/Data/HLA_DIA/model/HLA_lib_tuned_ms2.pth\")\n", "\n", "plotter = MS_Plotter(model_mgr)" ] diff --git a/requirements/requirements.txt b/requirements/requirements.txt index 1cc4548..f32b614 100644 --- a/requirements/requirements.txt +++ b/requirements/requirements.txt @@ -1,3 +1,3 @@ alphatims==0.3.0 -peptdeep==0.0.5 -alphabase==0.0.5 +peptdeep +alphabase diff --git a/requirements/requirements_development.txt b/requirements/requirements_development.txt index a466f27..8c23cc1 100644 --- a/requirements/requirements_development.txt +++ b/requirements/requirements_development.txt @@ -10,3 +10,7 @@ ipykernel==6.4.0 tqdm==4.61.1 psutil==5.8.0 pytest==6.2.5 + +alphatims==0.3.0 +peptdeep +alphabase diff --git a/requirements/requirements_gui.txt b/requirements/requirements_gui.txt index e197428..c808aeb 100644 --- a/requirements/requirements_gui.txt +++ b/requirements/requirements_gui.txt @@ -10,3 +10,7 @@ requests==2.27.1 #selenium #chromedriver-binary jinja2==3.0.2 + +alphatims==0.3.0 +peptdeep +alphabase From dbd883c9369524b0b8211e7c8e6eb624649fc667 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Thu, 15 Sep 2022 23:55:23 +0200 Subject: [PATCH 08/55] better bbplot --- alphaviz/contrib/ms_plot.py | 222 +- alphaviz/gui.py | 2 +- nbs/tutorial_DIANN_alphabase.ipynb | 7857 +++++++++++++++------------- 3 files changed, 4309 insertions(+), 3772 deletions(-) diff --git a/alphaviz/contrib/ms_plot.py b/alphaviz/contrib/ms_plot.py index dacaa65..3723525 100644 --- a/alphaviz/contrib/ms_plot.py +++ b/alphaviz/contrib/ms_plot.py @@ -5,12 +5,15 @@ import numpy as np import plotly import torch +import re import plotly.graph_objects as go from alphabase.constants.modification import MOD_DF from alphabase.psm_reader import psm_reader_provider, PSMReaderBase -from alphabase.peptide.fragment import get_charged_frag_types +from alphabase.peptide.fragment import ( + get_charged_frag_types +) from alphabase.peptide.fragment import ( create_fragment_mz_dataframe ) @@ -39,6 +42,7 @@ plot_elution_profile, plot_elution_profile_heatmap, ) +import alphaviz def get_mod_seq(sequence, mods, mod_sites, **kwargs): seq = '_'+sequence+'_' @@ -53,6 +57,19 @@ def get_mod_seq(sequence, mods, mod_sites, **kwargs): seq = seq[:i+1]+'('+mod+')'+seq[i+1:] return seq +def get_sequence_coverage(sequence, ion_types): + seq_len = len(sequence) + covs = [0]*(seq_len) + for ion_type in ion_types: + i = re.search('\d', ion_type).start() + i = int(ion_type[i:].strip('+')) + + if ion_type[0] in 'abc': + covs[i-1] = 1 + elif ion_type[0] in 'xyz': + covs[-i] = 1 + return covs + def add_alphabase_mods( psm_reader:PSMReaderBase ): @@ -97,6 +114,8 @@ def __init__(self, self.heatmap_background_color = 'black' self.heatmap_colormap = 'fire' self.n_heatmap_cols = 5 + self.font_size_ladder_seq = 14 + self.font_size_ladder_ion = 8 def load_ms_data(self, ms_file, dda=False): if os.path.isfile(ms_file): @@ -466,18 +485,23 @@ def plot_mirror_ms2(self, fig = go.Figure() + plot_df = plot_df.query('intensity_values!=0') + if plot_unmatched_peaks: self._add_fig_trace( fig, plot_df[plot_df.ions=="-"], - color_dict['-'], hovertext=False + color_dict['-'], hovertext=False, ) self._add_fig_trace( fig, plot_df[plot_df.ions.str.startswith('y')], - color_dict['y'], hovertext=True + color_dict['y'], hovertext=True, ) self._add_fig_trace( fig, plot_df[plot_df.ions.str.startswith('b')], - color_dict['b'], hovertext=True + color_dict['b'], hovertext=True, + ) + self._add_frag_annotations( + fig, plot_df.query('ions != "-"') ) self._add_fig_vlines( @@ -487,7 +511,8 @@ def plot_mirror_ms2(self, self.plot_height ) - fig_comb = self._add_mass_err_subplot(fig) + fig_comb = self._add_ms2_other_subplots(fig) + self._add_mass_err_trace( fig_comb, plot_df[ plot_df.ions.str.startswith('b') @@ -507,8 +532,17 @@ def plot_mirror_ms2(self, range=[-mz_tol, mz_tol] ) fig_comb.update_xaxes( - title_text='m/z', row=5, col=1, matches='x' + title_text='m/z', row=5, col=1 ) + fig_comb.update_xaxes( + matches = 'x' + ) + if isinstance(frag_info, dict): + self._add_seq_ladder_plot( + fig_comb, plot_df, + sequence = frag_info['sequence'], + color_dict=color_dict, + ) return fig_comb def match_ms2(self, @@ -581,7 +615,7 @@ def match_ms2(self, matched_df['mass_dev_ppm'] = mass_errs matched_df = matched_df[matched_idxes!=-1] - df_list = [matched_df,frag_df,] + df_list = [matched_df,frag_df] if include_unmatched_peak: spec_df['ions'] = "-" df_list.append(spec_df) @@ -591,11 +625,11 @@ def match_ms2(self, return plot_df, pcc, spc - def _add_mass_err_subplot(self, + def _add_ms2_other_subplots(self, fig, ): return plotly.subplots.make_subplots( - rows=6, cols=3, shared_xaxes=True, + rows=7, cols=3, shared_xaxes=True, figure=fig, specs=[ [{"rowspan": 4, "colspan": 3}, None, None], @@ -603,12 +637,126 @@ def _add_mass_err_subplot(self, [None, None, None], [None, None, None], [{"colspan": 3}, None, None], - [{}, {}, {}] + [None, None, None], + [{"colspan": 3}, None, None] ], vertical_spacing=0.07, column_widths=[0.25, 0.5, 0.25] ) + def _add_seq_ladder_plot(self, + fig_comb, plot_df, + sequence, + color_dict, + ): + distance_from_side = (plot_df.mz_values.max() - plot_df.mz_values.min()) * 2/8 + distance = np.linspace( + plot_df.mz_values.min()+distance_from_side, + plot_df.mz_values.max()-distance_from_side, + len(sequence)+1 + ) + for i, aa in enumerate(sequence): + fig_comb.add_annotation( + dict( + text=aa, + x=distance[i], + y=0, + showarrow=False, + font_size=self.font_size_ladder_seq, + yshift=1, align='center' + ), + row=7, + col=1 + ) + self._add_ladder_one_ion_type( + fig_comb, plot_df, + sequence, color_dict, + 'b', distance + ) + self._add_ladder_one_ion_type( + fig_comb, plot_df, + sequence, color_dict, + 'y', distance + ) + fig_comb.update_yaxes( + visible=False, + range=(-1.1, 1.1), + row=7, + col=1 + ) + fig_comb.update_xaxes( + visible=False, + row=7, + col=1 + ) + + def _add_ladder_one_ion_type(self, + fig_comb, plot_df, + sequence, + color_dict, + ion_type, + distance, + ): + plot_df = plot_df[ + plot_df.ions.str.startswith(ion_type) + ].query("intensity_values>0") + color = color_dict[ion_type] + covs = get_sequence_coverage(sequence, plot_df.ions) + + sl = len(sequence) + def get_positions(ion_type, i): + if ion_type in 'abc': + return dict( + x=[ + distance[i], + distance[i] + (distance[i+1] - distance[i])/2, + distance[i] + (distance[i+1] - distance[i])/2 + ], + y=[0.7,0.7,0.3], + tx=distance[i] + (distance[i+1] - distance[i])/4, + ty=1.1, + s=i+1 + ) + else: + return dict( + x=[ + distance[i], + distance[i] - (distance[i+1] - distance[i])/2, + distance[i] - (distance[i+1] - distance[i])/2 + ], + y=[-0.7, -0.7, -0.3], + tx=distance[i] - (distance[i+1] - distance[i])/4, + ty=-1.1, + s=sl-i + ) + for i, cov in enumerate(covs): + if cov: + pos = get_positions(ion_type, i) + fig_comb.add_trace( + go.Scatter( + x=pos['x'], + y=pos['y'], + mode="lines", + showlegend=False, + marker_color=color, + line_width=self.peak_line_width, + hoverinfo='skip' + ), + row=7, + col=1 + ) + fig_comb.add_annotation( + dict( + text=f"{ion_type}{pos['s']}", + x=pos['tx'], + y=pos['ty'], + showarrow=False, + font_size=self.font_size_ladder_ion + ), + row=7, + col=1 + ) + def _add_mass_err_trace(self, subfig, df, color, name, ): @@ -670,18 +818,60 @@ def _add_fig_vlines(self, def _add_fig_trace(self, fig, df, color, hovertext=True ): + pos_df = df.query('intensity_values>0') fig.add_trace( go.Scatter( - x=df.mz_values, - y=df.intensity_values, + x=pos_df.mz_values, + y=pos_df.intensity_values, + mode='markers', + marker=dict(color=color, size=1), + hovertext=pos_df.ions if hovertext else None, + hovertemplate='%{hovertext}
m/z: %{x}
Intensity: %{y}', + name='', + showlegend=False, + ) + ) + neg_df = df.query('intensity_values<0') + fig.add_trace( + go.Scatter( + x=neg_df.mz_values, + y=neg_df.intensity_values, mode='markers', marker=dict(color=color, size=1), - hovertext= df.ions if hovertext else None, - hovertemplate='%{text}
m/z: %{x}
Intensity: %{y}', - text=df.ions, + hovertext=neg_df.ions if hovertext else None, + hovertemplate='%{hovertext}
m/z: %{x}
Intensity: %{y}', name='', - showlegend=False + showlegend=False, ) ) + def _add_frag_annotations(self, fig, plot_df): + df = plot_df.query('intensity_values>0') + max_inten = df.intensity_values.max() + yshift=max_inten*0.02 + for mz, inten, ion in df[ + ['mz_values','intensity_values','ions'] + ].values: + fig.add_annotation( + x=mz, y=inten+yshift, + text=ion, + textangle=-90, + font_size=10, + ) + + neg_ay = max_inten*0.3 + pred_df = plot_df.query('intensity_values<0') + pred_df = pred_df[~pred_df.ions.isin(set(df.ions))] + for mz, inten, ion in pred_df[ + ['mz_values','intensity_values','ions'] + ].values: + fig.add_annotation( + x=mz, y=inten-yshift, + text=ion, + textangle=-90, + font_size=10, + ay=inten-yshift-neg_ay, + ayref='y' + ) + diff --git a/alphaviz/gui.py b/alphaviz/gui.py index 7bda8cd..54f164c 100644 --- a/alphaviz/gui.py +++ b/alphaviz/gui.py @@ -2475,7 +2475,7 @@ def visualize_elution_plots_prediction(self, *args): align='center', margin=(0, 10, 10, 10) ) - except AttibuteError: + except AttributeError: self.layout_target_mode_predicted[2] = None self.layout_target_mode_predicted[3] = self.export_svg_prediction_button self.targeted_peptides_table_pred.loading = False diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index 41e4aa3..5a4c331 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "metadata": {}, "outputs": [], "source": [ @@ -12,7 +12,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 2, "metadata": {}, "outputs": [], "source": [ @@ -22,16 +22,16 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 3, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-14 10:10:29> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_mvlnhlcb. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 830781730816\n", - "2022-09-14 10:10:29> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", - "2022-09-14 10:10:29> \n" + "2022-09-15 23:54:01> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap__6yxlzm1. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 828279951360\n", + "2022-09-15 23:54:01> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", + "2022-09-15 23:54:01> \n" ] }, { @@ -45,7 +45,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-14 10:10:29> Use method 'warning' via param namespace \n" + "2022-09-15 23:54:02> Use method 'warning' via param namespace \n" ] }, { @@ -59,10 +59,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-14 10:10:29> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n", - "Device `gpu` is not available, set to `cpu`\n", - "Device `gpu` is not available, set to `cpu`\n", - "Device `gpu` is not available, set to `cpu`\n" + "2022-09-15 23:54:02> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" ] } ], @@ -78,7 +75,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 4, "metadata": {}, "outputs": [], "source": [ @@ -91,16 +88,16 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 5, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-14 10:10:33> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-14 10:10:33> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-14 10:10:33> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" + "2022-09-15 23:54:05> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-15 23:54:05> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-15 23:54:06> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" ] } ], @@ -117,7 +114,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -353235,7 +353232,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 7, "metadata": {}, "outputs": [ { @@ -353547,7 +353544,7 @@ "[45019 rows x 17 columns]" ] }, - "execution_count": 6, + "execution_count": 7, "metadata": {}, "output_type": "execute_result" } @@ -353560,7 +353557,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 8, "metadata": {}, "outputs": [], "source": [ @@ -353571,28 +353568,28 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 9, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-14 10:10:52> Predicting RT ...\n" + "2022-09-15 23:54:21> Predicting RT ...\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 1/1 [00:00<00:00, 46.20it/s]" + "100%|██████████| 1/1 [00:00<00:00, 58.62it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-14 10:10:52> Predicting mobility ...\n" + "2022-09-15 23:54:21> Predicting mobility ...\n" ] }, { @@ -353600,14 +353597,14 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 59.33it/s]" + "100%|██████████| 1/1 [00:00<00:00, 117.87it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-14 10:10:52> Predicting MS2 ...\n" + "2022-09-15 23:54:21> Predicting MS2 ...\n" ] }, { @@ -353615,12 +353612,13 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 48.85it/s]\n" + "100%|██████████| 1/1 [00:00<00:00, 77.79it/s]\n" ] } ], "source": [ - "ith_psm = -1\n", + "from random import randint\n", + "ith_psm = -2\n", "peptide_info = plotter.predict_one_peptide(\n", " plotter.psm_df.iloc[ith_psm]\n", ")" @@ -353628,16 +353626,16 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 10, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "(553.2826115766334, 60.72169999999999)" + "(479.60754101309993, 48.903)" ] }, - 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0.2866666666666667 + 0.3057142857142857, + 0.38857142857142857 ], "range": [ -10, @@ -360940,22 +361295,13 @@ "anchor": "x3", "domain": [ 0, - 0.10833333333333332 - ] - }, - "yaxis4": { - "anchor": "x4", - "domain": [ - 0, - 0.10833333333333332 - ] - }, - "yaxis5": { - "anchor": "x5", - "domain": [ - 0, - 0.10833333333333332 - ] + 0.08285714285714285 + ], + "range": [ + -1.1, + 1.1 + ], + "visible": false } } } @@ -360965,6 +361311,7 @@ } ], "source": [ + "plotter.font_size_ladder_ion = 8\n", "fig = plotter.plot_mirror_ms2(\n", " peptide_info,\n", " mz_tol=10,\n", From d6812bde977e9a7fdb1fceb0247448f19ecb8683 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Fri, 16 Sep 2022 17:23:41 +0200 Subject: [PATCH 09/55] reader_utils --- alphaviz/contrib/msplot_utils.py | 5 + alphaviz/contrib/reader_utils.py | 160 +++++++++++++++++++++++++++++++ 2 files changed, 165 insertions(+) create mode 100644 alphaviz/contrib/msplot_utils.py create mode 100644 alphaviz/contrib/reader_utils.py diff --git a/alphaviz/contrib/msplot_utils.py b/alphaviz/contrib/msplot_utils.py new file mode 100644 index 0000000..0245719 --- /dev/null +++ b/alphaviz/contrib/msplot_utils.py @@ -0,0 +1,5 @@ +import os +from typing import Union, Tuple + +import plotly.graph_objects as go + diff --git a/alphaviz/contrib/reader_utils.py b/alphaviz/contrib/reader_utils.py new file mode 100644 index 0000000..16fe447 --- /dev/null +++ b/alphaviz/contrib/reader_utils.py @@ -0,0 +1,160 @@ +import os + +import pandas as pd + +from typing import Union, Tuple + +from alphabase.constants.modification import MOD_DF +from alphabase.psm_reader import psm_reader_provider, PSMReaderBase +from alphabase.peptide.fragment import ( + get_charged_frag_types, + create_fragment_mz_dataframe +) + +from alphatims.bruker import TimsTOF +from alpharaw.thermo import ThermoRawData +from alpharaw.sciex import SciexWiffData +from alpharaw.wrappers.alphatims_wrapper import AlphaTimsWrapper + +from peptdeep.psm_frag_reader.library_frag_reader import ( + SpectronautMSMSReader +) +from peptdeep.psm_frag_reader.maxquant_frag_reader import ( + MaxQuantMSMSReader +) +from peptdeep.pretrained_models import ModelManager + +def load_ms_data( + ms_file, dda=False +): + if not os.path.isfile(ms_file): + return None + elif ms_file.lower().endswith('.hdf'): + return TimsTOF(ms_file) + elif ms_file.lower().endswith('.d'): + return TimsTOF(ms_file) + elif ms_file.lower().endswith('.raw'): + raw_data = ThermoRawData(centroided=True) + raw_data.import_raw(ms_file) + return AlphaTimsWrapper(raw_data, dda=dda) + elif ( + ms_file.lower().endswith('.wiff') or + ms_file.lower().endswith('.wiff2') + ): + raw_data = SciexWiffData(centroided=False) + raw_data.import_raw(ms_file) + return AlphaTimsWrapper(raw_data, dda=dda) + else: + return None + +def load_psms( + psm_file:str, + psm_type:str, + get_fragments:bool = False, + model_mgr:ModelManager=None, + frag_types:list = ['b','y'], + max_frag_charge:int = 2, +)->Tuple[ + pd.DataFrame, pd.DataFrame, + pd.DataFrame +]: + """Load PSMs including DIA PSMs. + + If `get_fragments` is True, there are two ways to get fragments: + 1. if `model_mgr` is None + - if the `psm_file` contains fragment information, e.g.: + * MaxQuant msms.txt + * spectral library files (TSV) + fragment intensities will be loaded from the psm_file + - otherwise return empty fragment DFs + 2. otherwise fragments will be predicted by `model_mgr` + + Parameters + ---------- + psm_file : str + PSM file path + + psm_type : str + Could be 'alphapept', 'diann', 'maxquant', + 'swath', 'spectronaut', ... + Both 'swath' and 'spectronaut' use the spec lib (TSV) format. + + get_fragments : bool, optional + If True, self.fragment_mz_df and + self.fragment_intensity_df will also be loaded or predicted. + By default False + + model_mgr : ModelManager, optional + By default None + """ + if not get_fragments: + reader = psm_reader_provider.get_reader(psm_type) + _add_alphabase_mods(reader) + reader.import_file(psm_file) + return ( + reader.psm_df, pd.DataFrame(), pd.DataFrame() + ) + else: + reader = _get_psm_reader( + psm_file, psm_type, + frag_types, max_frag_charge, + model_mgr is None, + ) + reader.import_file(psm_file) + psm_df = reader.psm_df + if model_mgr is None: + frag_inten_df = reader.fragment_intensity_df + frag_mz_df = create_fragment_mz_dataframe( + psm_df, get_charged_frag_types( + frag_types, max_frag_charge + ), + reference_fragment_df=frag_inten_df, + ) + return ( + psm_df, frag_mz_df, + reader.frag_inten_df + ) + else: + ret = model_mgr.predict_all(reader.psm_df) + return ( + ret['precursor_df'], + ret['fragment_mz_df'], + ret['fragment_intensity_df'] + ) + +def _add_alphabase_mods( + psm_reader:PSMReaderBase +): + for mod in MOD_DF.mod_name.values: + if mod in psm_reader.modification_mapping: + psm_reader.modification_mapping[mod].append( + f'{mod[-1] if mod[-2]=="@" else ""}({mod})' + ) + else: + psm_reader.modification_mapping[mod] = [ + f'{mod[-1] if mod[-2]=="@" else ""}({mod})' + ] + psm_reader.set_modification_mapping( + psm_reader.modification_mapping + ) + +def _get_psm_reader( + psm_file, psm_type, + frag_types, max_frag_charge, + use_msms_reader +): + if use_msms_reader: + if os.path.basename(psm_file).lower()=='msms.txt': + reader = MaxQuantMSMSReader( + frag_types=frag_types, + max_frag_charge=max_frag_charge + ) + elif psm_type.lower() in ['swath','spectroanut']: + reader = SpectronautMSMSReader( + frag_types=frag_types, + max_frag_charge=max_frag_charge + ) + else: + reader = psm_reader_provider.get_reader(psm_type) + _add_alphabase_mods(reader) + return reader \ No newline at end of file From ed2eea45b4cbfd259e47da91e15f1d09636de95e Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sat, 17 Sep 2022 13:13:29 +0200 Subject: [PATCH 10/55] Feng contrib plots --- alphaviz/contrib/ms2_plot.py | 474 ++ alphaviz/contrib/ms_plot.py | 877 ---- alphaviz/contrib/ms_viz.py | 212 + alphaviz/contrib/msplot_utils.py | 31 +- alphaviz/contrib/peptdeep_utils.py | 263 + alphaviz/contrib/reader_utils.py | 7 + alphaviz/contrib/xic_plot.py | 67 + nbs/tutorial_DIANN_alphabase.ipynb | 7258 ++++++++++++++-------------- 8 files changed, 4641 insertions(+), 4548 deletions(-) create mode 100644 alphaviz/contrib/ms2_plot.py delete mode 100644 alphaviz/contrib/ms_plot.py create mode 100644 alphaviz/contrib/ms_viz.py create mode 100644 alphaviz/contrib/peptdeep_utils.py create mode 100644 alphaviz/contrib/xic_plot.py diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py new file mode 100644 index 0000000..90bfd5f --- /dev/null +++ b/alphaviz/contrib/ms2_plot.py @@ -0,0 +1,474 @@ +import os +import torch +import plotly + +import pandas as pd +import numpy as np + +import plotly.graph_objects as go + +from .msplot_utils import _plot_scatter + +color_map:dict = { + '-': 'lightgrey', # '-' means umnatched + 'b': 'blue', 'y': 'red', +} + +class MS2_Plot: + vertical_spacing = 0.05 + template = 'plotly_white' + plot_height = 600 + def __init__(self, + peak_plot_rows = 4, + mass_err_plot_rows = 1, + frag_coverage_plot_rows = 1, + frag_coverage_at_top = True + ): + specs = [] + if frag_coverage_at_top: + specs.append( + [{ + "rowspan": frag_coverage_plot_rows, + "colspan": 3 + }, None, None] + ) + specs.extend( + [[None, None, None]]* + (frag_coverage_plot_rows-1) + ) + specs.append( + [{ + "rowspan": peak_plot_rows, + "colspan": 3 + }, None, None] + ) + specs.extend( + [[None, None, None]]* + (peak_plot_rows-1) + ) + specs.append( + [{ + "rowspan": mass_err_plot_rows, + "colspan": 3 + }, None, None] + ) + specs.extend( + [[None, None, None]]* + (mass_err_plot_rows-1) + ) + if not frag_coverage_at_top: + specs.append( + [{ + "rowspan": frag_coverage_plot_rows, + "colspan": 3 + }, None, None] + ) + specs.extend( + [[None, None, None]]* + (frag_coverage_plot_rows-1) + ) + + if frag_coverage_at_top: + ( + frag_cov_row, + peak_row, + mass_err_row, + ) = np.cumsum([ + 1, frag_coverage_plot_rows, + peak_plot_rows, + ]) + else: + ( + peak_row, + mass_err_row, + frag_cov_row, + ) = np.cumsum([ + 1, peak_plot_rows, + mass_err_plot_rows + ]) + + self.specs = specs + self.peak_row = peak_row + self.mass_err_row = mass_err_row + self.frag_cov_row = frag_cov_row + self.rows = ( + peak_plot_rows+mass_err_plot_rows+ + frag_coverage_plot_rows + ) + + def plot(self, plot_df, sequence, title, + plot_unmatched_peaks=False + ): + self._init_plot(title) + + self.peak_plot.plot( + plot_df, + plot_unmatched_peaks=plot_unmatched_peaks + ) + self.mass_err_plot.plot( + plot_df, + ) + self.frag_cov_plot.plot( + plot_df, sequence + ) + return self.fig + + def _init_plot(self, title): + + self.fig = plotly.subplots.make_subplots( + rows=( + self.rows + ), cols=3, + shared_xaxes=True, + specs=self.specs, + vertical_spacing=self.vertical_spacing, + column_widths=[0.25, 0.5, 0.25] + ) + + self.peak_plot = PeakPlot( + self.fig, self.peak_row, + ) + self.mass_err_plot = MassErrPlot( + self.fig, self.mass_err_row, + ) + self.frag_cov_plot = FragCoveragePlot( + self.fig, self.frag_cov_row + ) + + self.fig.update_layout( + template=self.template, + title=dict( + text=title, + yanchor='bottom' + ), + hovermode='x', + height=self.plot_height, + ) + self.fig.update_xaxes(matches='x') + self.fig.update_yaxes( + title = 'intensity', + ) + +class MassErrPlot: + def __init__(self, fig_subplots, row): + """ + See `MS_Plot_Base` Parameters + """ + self.fig = fig_subplots + self.row = row + self.col = 1 + self.hovertemplate = ( + '%{hovertext}
' + 'm/z: %{x}
' + 'Mass err (ppm): %{y}' + ) + + def plot(self, plot_df): + self._plot_one_ion( + plot_df, 'b', color_map['b'] + ) + self._plot_one_ion( + plot_df, 'y', color_map['y'] + ) + self.fig.update_yaxes( + title_text='ppm', + row=self.row,col=self.col + ) + return self.fig + + def _plot_one_ion(self, + plot_df, ion_type, color + ): + df = plot_df[ + plot_df.ions.str.startswith(ion_type) + ].query("intensity_values > 0") + _plot_scatter( + self.fig, + df.mz_values, + df.mass_dev_ppm.round(4), + color=color, + marker_size=5, + hovertext=df.ions, + hovertemplate=self.hovertemplate, + name=f"{ion_type} ions", + row=self.row, + col=self.col + ) + +class PeakPlot: + def __init__(self, fig_subplots, row): + """ + See `MS_Plot_Base` Parameters + """ + self.fig = fig_subplots + self.row = row + self.col = 1 + self.hovertemplate = ( + '%{hovertext}
' + 'm/z: %{x}
' + 'intensity: %{y}' + ) + self.peak_line_width = 1.5 + + def plot(self, + plot_df, + plot_unmatched_peaks:bool=True, + )->go.Figure: + if plot_unmatched_peaks: + _df = plot_df[plot_df.ions=="-"] + _plot_scatter( + self.fig, + _df.mz_values, + _df.intensity_values, + color=color_map['-'], + marker_size=1, + hovertext=None, + hovertemplate=None, + name='', + row=self.row, + col=self.col, + ) + + self._plot_one_ion_type_scatter( + plot_df, 'b' + ) + self._plot_one_ion_type_scatter( + plot_df, 'y' + ) + + self._plot_frag_annotations( + plot_df.query('ions != "-"') + ) + + self._plot_peak_vlines( + plot_df, + ) + return self.fig + + def _plot_one_ion_type_scatter(self, + plot_df, ion_type + ): + df_all = plot_df[ + plot_df.ions.str.startswith(ion_type) + ] + _df = df_all.query('intensity_values>0') + _plot_scatter( + self.fig, + _df.mz_values, + _df.intensity_values, + color=color_map[ion_type], + marker_size=1, + hovertext=_df.ions, + hovertemplate=self.hovertemplate, + name='', + row=self.row, + col=self.col, + ) + _df = df_all.query('intensity_values<0') + _plot_scatter( + self.fig, + _df.mz_values, + _df.intensity_values, + color=color_map[ion_type], + marker_size=1, + hovertext=_df.ions, + hovertemplate=self.hovertemplate, + name='', + row=self.row, + col=self.col, + ) + + def _plot_frag_annotations(self, plot_df): + df = plot_df.query('intensity_values>0') + max_inten = df.intensity_values.max() + yshift=max_inten*0.02 + for mz, inten, ion in df[ + ['mz_values','intensity_values','ions'] + ].values: + self.fig.add_annotation( + x=mz, y=inten+yshift, + text=ion, + textangle=-90, + font_size=10, + row=self.row, + col=self.col, + ) + + neg_ay = max_inten*0.3 + pred_df = plot_df.query('intensity_values<0') + pred_df = pred_df[~pred_df.ions.isin(set(df.ions))] + for mz, inten, ion in pred_df[ + ['mz_values','intensity_values','ions'] + ].values: + self.fig.add_annotation( + x=mz, y=inten-yshift, + text=ion, + textangle=-90, + font_size=10, + ay=inten-yshift-neg_ay, + ayref=f'y{self.row}', + yref=f'y{self.row}', + row=self.row, + col=self.col, + ) + + def _plot_peak_vlines(self, + plot_df, + ): + for i in plot_df.index: + self.fig.add_shape(type='line', + x0=plot_df.loc[i, 'mz_values'], + x1=plot_df.loc[i, 'mz_values'], + y0=0, + y1=plot_df.loc[i, 'intensity_values'], + line_color = color_map[plot_df.loc[i, 'ions'][0]], + line_width = self.peak_line_width, + row=self.row, + col=self.col, + ) + +class FragCoveragePlot: + def __init__(self, fig_subplots, row): + """ + See `MS_Plot_Base` Parameters + """ + self.fig = fig_subplots + self.row = row + self.col = 1 + self.font_size_sequence = 14 + self.font_size_coverage = 8 + + def plot(self, + plot_df, + sequence, + ): + d = ( + plot_df.mz_values.max() - + plot_df.mz_values.min() + ) * 2/8 + aa_x_positions = np.linspace( + plot_df.mz_values.min()+d, + plot_df.mz_values.max()-d, + len(sequence)+1 + ) + + self._plot_sequence(sequence, aa_x_positions) + self._plot_coverage_one_frag_type( + plot_df, sequence, aa_x_positions, + 'b', color_map['b'], + ) + self._plot_coverage_one_frag_type( + plot_df, sequence, aa_x_positions, + 'y', color_map['y'], + ) + self.fig.update_yaxes( + visible=False, + range=(-1.1, 1.1), + row=self.row, + col=self.col, + ) + self.fig.update_xaxes( + visible=False, + row=self.row, + col=self.col, + ) + return self.fig + + def _plot_sequence(self, + sequence, aa_x_positions, + ): + for i, aa in enumerate(sequence): + self.fig.add_annotation( + dict( + text=aa, + x=aa_x_positions[i], + y=0, + showarrow=False, + font_size=self.font_size_sequence, + yshift=1, align='center' + ), + row=self.row, + col=self.col + ) + + def _plot_coverage_one_frag_type(self, + plot_df, sequence, + aa_x_positions, + ion_type, + color, + ): + nAA = len(sequence) + plot_df = plot_df[ + plot_df.ions.str.startswith(ion_type) + ].query("intensity_values>0") + + covs = np.zeros(nAA, dtype=np.int64) + if ion_type in 'abc': + covs[plot_df.fragment_indices] = 1 + else: + covs[plot_df.fragment_indices+1] = 1 + + def get_positions(ion_type, i): + if ion_type in 'abc': + return dict( + x=[ + aa_x_positions[i], + aa_x_positions[i] + ( + aa_x_positions[i+1] - aa_x_positions[i] + )/2, + aa_x_positions[i] + ( + aa_x_positions[i+1] - aa_x_positions[i] + )/2 + ], + y=[0.6,0.6,0.4], + tx=aa_x_positions[i] + ( + aa_x_positions[i+1] - aa_x_positions[i] + )/4, + ty=1.0, + s=i+1 + ) + else: + return dict( + x=[ + aa_x_positions[i], + aa_x_positions[i] - ( + aa_x_positions[i+1] - aa_x_positions[i] + )/2, + aa_x_positions[i] - ( + aa_x_positions[i+1] - aa_x_positions[i] + )/2 + ], + y=[-0.6, -0.6, -0.4], + tx=aa_x_positions[i] - ( + aa_x_positions[i+1] - aa_x_positions[i] + )/4, + ty=-1.0, + s=nAA-i + ) + for i, cov in enumerate(covs): + if cov: + pos = get_positions(ion_type, i) + self.fig.add_trace( + go.Scatter( + x=pos['x'], + y=pos['y'], + mode="lines", + showlegend=False, + marker_color=color, + line_width=1, + hoverinfo='skip' + ), + row=self.row, + col=self.col, + ) + self.fig.add_annotation( + dict( + text=f"{ion_type}{pos['s']}", + x=pos['tx'], + y=pos['ty'], + showarrow=False, + font_size=self.font_size_coverage + ), + row=self.row, + col=self.col, + ) diff --git a/alphaviz/contrib/ms_plot.py b/alphaviz/contrib/ms_plot.py deleted file mode 100644 index 3723525..0000000 --- a/alphaviz/contrib/ms_plot.py +++ /dev/null @@ -1,877 +0,0 @@ -import os -from typing import Union, Tuple - -import pandas as pd -import numpy as np -import plotly -import torch -import re - -import plotly.graph_objects as go - -from alphabase.constants.modification import MOD_DF -from alphabase.psm_reader import psm_reader_provider, PSMReaderBase -from alphabase.peptide.fragment import ( - get_charged_frag_types -) -from alphabase.peptide.fragment import ( - create_fragment_mz_dataframe -) - -from peptdeep.pretrained_models import ModelManager -from peptdeep.psm_frag_reader.library_frag_reader import ( - SpectronautMSMSReader -) -from peptdeep.psm_frag_reader.maxquant_frag_reader import ( - MaxQuantMSMSReader -) -from peptdeep.mass_spec.match import ( - match_centroid_mz, match_profile_mz -) - -from peptdeep.model.ms2 import ( - pearson_correlation, spearman_correlation -) - -from alphatims.bruker import TimsTOF -from alpharaw.thermo import ThermoRawData -from alpharaw.sciex import SciexWiffData -from alpharaw.wrappers.alphatims_wrapper import AlphaTimsWrapper - -from alphaviz.plotting import ( - plot_elution_profile, - plot_elution_profile_heatmap, -) -import alphaviz - -def get_mod_seq(sequence, mods, mod_sites, **kwargs): - seq = '_'+sequence+'_' - if len(mods) == 0: return seq - mods = mods.split(';') - mod_sites = [int(i) for i in mod_sites.split(';')] - mod_sites = [i if i>=0 else len(seq)-1 for i in mod_sites] - mods = list(zip(mod_sites, mods)) - mods.sort(reverse=True) - - for i, mod in mods: - seq = seq[:i+1]+'('+mod+')'+seq[i+1:] - return seq - -def get_sequence_coverage(sequence, ion_types): - seq_len = len(sequence) - covs = [0]*(seq_len) - for ion_type in ion_types: - i = re.search('\d', ion_type).start() - i = int(ion_type[i:].strip('+')) - - if ion_type[0] in 'abc': - covs[i-1] = 1 - elif ion_type[0] in 'xyz': - covs[-i] = 1 - return covs - -def add_alphabase_mods( - psm_reader:PSMReaderBase -): - for mod in MOD_DF.mod_name.values: - if mod in psm_reader.modification_mapping: - psm_reader.modification_mapping[mod].append( - f'{mod[-1] if mod[-2]=="@" else ""}({mod})' - ) - else: - psm_reader.modification_mapping[mod] = [ - f'{mod[-1] if mod[-2]=="@" else ""}({mod})' - ] - psm_reader.set_modification_mapping( - psm_reader.modification_mapping - ) - -class MS_Plotter: - def __init__(self, - model_mgr:ModelManager, - frag_types:list = ['b','y','b-modloss','y-modloss'], - ): - self.model_mgr = model_mgr - self.ms_data = None - self.psm_df = pd.DataFrame() - self.fragment_mz_df = pd.DataFrame() - self.fragment_intensity_df = pd.DataFrame() - - self._frag_types = frag_types - self._max_frag_charge = 2 # fixed - self.charged_frag_types = get_charged_frag_types( - self._frag_types, self._max_frag_charge - ) - self.colorscale_qualitative="Alphabet" - self.colorscale_sequential="Viridis" - self.plotly_template_color="plotly_white" - self.peak_line_width = 1.5 - self.plot_height = 550 - - # hovermode = "x" | "y" | "closest" | False | "x unified" | "y unified" - self.profile_plot_hovermode = 'closest' - self.ms2_plot_hovermode = 'x' - self.heatmap_background_color = 'black' - self.heatmap_colormap = 'fire' - self.n_heatmap_cols = 5 - self.font_size_ladder_seq = 14 - self.font_size_ladder_ion = 8 - - def load_ms_data(self, ms_file, dda=False): - if os.path.isfile(ms_file): - self.ms_data = None - if ms_file.lower().endswith('.hdf'): - self.ms_data = TimsTOF(ms_file) - elif ms_file.lower().endswith('.d'): - self.ms_data = TimsTOF(ms_file) - elif ms_file.lower().endswith('.raw'): - raw_data = ThermoRawData(centroided=True) - raw_data.import_raw(ms_file) - self.ms_data = AlphaTimsWrapper(raw_data, dda=dda) - elif ( - ms_file.lower().endswith('.wiff') or - ms_file.lower().endswith('.wiff2') - ): - raw_data = SciexWiffData(centroided=False) - raw_data.import_raw(ms_file) - self.ms_data = AlphaTimsWrapper(raw_data, dda=dda) - else: - self.ms_data = None - - def load_psms(self, - psm_file:str, - psm_type:str, - get_fragments:bool = False, - predict_fragments:bool = True, - )->dict: - """Load PSMs including DIA PSMs - - Parameters - ---------- - psm_file : str - PSM file path - - psm_type : str - Could be 'alphapept', 'diann', 'maxquant', - 'swath', 'spectronaut', ... - Both 'swath' and 'spectronaut' use the spec lib (TSV) format. - - get_fragments : bool, optional - If True, self.fragment_mz_df and - self.fragment_intensity_df will also be loaded or predicted. - By default False - - predict_fragments : bool, optional - If get_fragments is True, the fragments will be - loaded from psm_file or predicted. - If False and the psm_file is MaxQuant msms.txt - or spectral library files, it will load intensities from the psm_file. - Otherwise predict them. - By default True - """ - self.psm_df = pd.DataFrame() - self.fragment_mz_df = pd.DataFrame() - self.fragment_intensity_df = pd.DataFrame() - - if not get_fragments: - reader = psm_reader_provider.get_reader(psm_type) - add_alphabase_mods(reader) - reader.import_file(psm_file) - self.psm_df = reader.psm_df - return - - elif not predict_fragments: - if os.path.basename(psm_file).lower()=='msms.txt': - reader = MaxQuantMSMSReader( - frag_types=self._frag_types, - max_frag_charge=self._max_frag_charge - ) - elif psm_type.lower() in ['swath','spectroanut']: - reader = SpectronautMSMSReader( - frag_types=self._frag_types, - max_frag_charge=self._max_frag_charge - ) - else: - reader = None - - if reader is not None: - reader.import_file(psm_file) - psm_df = reader.psm_df - fragment_intensity_df = reader.fragment_intensity_df - fragment_mz_df = create_fragment_mz_dataframe( - psm_df, self.charged_frag_types, - reference_fragment_df=fragment_intensity_df, - ) - self.psm_df = psm_df - self.fragment_mz_df = fragment_mz_df - self.fragment_intensity_df = fragment_intensity_df - return - - reader = psm_reader_provider.get_reader(psm_type) - add_alphabase_mods(reader) - reader.import_file(psm_file) - psm_df = reader.psm_df - ret = self.model_mgr.predict_all( - psm_df - ) - self.psm_df = ret['precursor_df'] - self.fragment_mz_df = ret['fragment_mz_df'] - self.fragment_intensity_df = ret['fragment_intensity_df'] - - def transfer_learn(self): - """ - Transfer learning for RT and CCS models based on self.psm_df, - and if applicable, MS2 model based on self.fragment_intensity_df - """ - self.model_mgr.train_ccs_model(self.psm_df) - self.model_mgr.train_rt_model(self.psm_df) - if len(self.fragment_intensity_df) > 0: - self.model_mgr.train_ms2_model( - self.psm_df, self.fragment_intensity_df - ) - - def predict_one_peptide( - self, one_pept_df:pd.DataFrame - )->dict: - """Predict RT/Mobility/MS2 for one peptide (df) - - Parameters - ---------- - one_pept_df : pd.DataFrame - AlphaBase DF containing only one peptide (one row) - - Returns - ------- - dict - peptide_info in alphaviz format - """ - if len(one_pept_df) == 0: return dict() - if isinstance(one_pept_df, pd.Series): - df = pd.DataFrame( - one_pept_df.to_dict(), index=[0] - ) - else: - if len(one_pept_df) > 1: - df = one_pept_df.iloc[0:1].copy() - else: - df = one_pept_df.copy() - - predict_dict = self.model_mgr.predict_all( - df, predict_items=['mobility','rt','ms2'], - multiprocessing=False - ) - df = predict_dict["precursor_df"] - frag_mz_df = predict_dict['fragment_mz_df'] - frag_inten_df = predict_dict['fragment_intensity_df'] - - peptide_info = dict( - sequence = df.sequence.values[0], - mods = df.mods.values[0], - mod_sites = df.mod_sites.values[0], - charge = df.charge.values[0], - ) - - peptide_info['mod_seq'] = get_mod_seq(**peptide_info) - peptide_info['mod_seq_charge'] = ( - peptide_info['mod_seq'] + ',' + str(peptide_info['charge']) + '+' - ) - - peptide_info["mz"] = df.precursor_mz.values[0] - peptide_info["rt_pred"] = df.rt_pred.values[0] - peptide_info["mobility_pred"] = df.mobility_pred.values[0] - if 'rt' in df.columns: - peptide_info['rt_detected'] = df.rt.values[0] - peptide_info['rt'] = peptide_info['rt_detected']*60 - else: - peptide_info['rt'] = ( - peptide_info["rt_pred"]*self.ms_data.rt_max_value - ) - if 'mobility' in df.columns: - peptide_info['mobility_detected'] = df.mobility.values[0] - peptide_info['im'] = peptide_info['mobility_detected'] - else: - peptide_info['im'] = peptide_info['mobility_pred'] - - nAA = len(peptide_info["sequence"]) - def get_frag_type(column, idx, nAA): - if column[0] in "abc": - ion_num = idx+1 - else: - ion_num = nAA-idx-1 - charge = int(column[-1]) - return f"{column[0]}{ion_num}{column[1:-3]}{'+'*charge}", ion_num - frags = {} - intens = {} - frag_nums = {} - for column in frag_mz_df.columns.values: - for i,(mz,inten) in enumerate(zip( - frag_mz_df[column].values,frag_inten_df[column].values - )): - if mz < 10: continue - frag_type, ion_num = get_frag_type(column, i, nAA) - frags[frag_type] = mz - intens[frag_type] = inten - frag_nums[frag_type] = ion_num - peptide_info['fragment_mzs'] = frags - peptide_info['fragment_intensities'] = intens - peptide_info['fragment_numbers'] = frag_nums - peptide_info['fragments'] = peptide_info['fragment_mzs'] - return peptide_info - - def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: - im_slice = ( - slice(None) if peptide_info['im'] == 0 else - slice(peptide_info['im']-0.05,peptide_info['im']+0.05) - ) - rt_slice = slice(peptide_info['rt']-0.5,peptide_info['rt']+0.5) - - spec_df = self.ms_data[ - rt_slice, im_slice - ] - return spec_df[ - (spec_df.quad_low_mz_values <= peptide_info['mz']) - &(spec_df.quad_high_mz_values >= peptide_info['mz']) - ].reset_index() - - def get_frag_df_from_peptide_info(self, peptide_info)->pd.DataFrame: - return pd.concat([ - pd.DataFrame().from_dict( - peptide_info['fragment_intensities'], orient='index', - columns=['intensity_values'] - ), - pd.DataFrame().from_dict( - peptide_info['fragment_mzs'], orient='index', - columns=['mz_values'] - ), - pd.DataFrame().from_dict( - peptide_info['fragment_numbers'], orient='index', - columns=['fragment_numbers'] - ), - ], axis=1).reset_index().rename(columns={'index':'ions'}) - - def plot_elution_profile_heatmap(self, - peptide_info: dict, - mz_tol: float = 50, - rt_tol: float = 30, - im_tol: float = 0.05, - ): - raise NotImplementedError('TODO for timsTOF data') - return plot_elution_profile_heatmap( - self.ms_data, peptide_info, - mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, - title = peptide_info['mod_seq_charge'], - height=self.plot_height, - n_cols=self.n_heatmap_cols, - background_color=self.heatmap_background_color, - colormap=self.heatmap_colormap, - mass_dict={}, calculate_fragment_masses=False, - ) - - def plot_elution_profile(self, - peptide_info: dict, - mz_tol: float = 50, - rt_tol: float = 30, - im_tol: float = 0.05, - )->go.Figure: - """Based on `alphaviz.plotting.plot_elution_profile` - - Parameters - ---------- - peptide_info : dict - alphaviz peptide_info dict, - see `self.predict_one_peptide`. - - mz_tol : float, optional - in ppm, by default 50 - - rt_tol : float, optional - RT tol in seconds, by default 30 - - im_tol : float, optional - mobility tol, by default 0.05 - - height : int, optional - fig height, by default 400 - - Returns - ------- - go.Figure - plotly Figure object return by - `alphaviz.plotting.plot_elution_profile` - """ - return plot_elution_profile( - self.ms_data, peptide_info=peptide_info, - mass_dict={}, calculate_fragment_masses=False, - colorscale_qualitative=self.colorscale_qualitative, - colorscale_sequential=self.colorscale_sequential, - mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, - title=peptide_info['mod_seq_charge'], - height=self.plot_height, - hovermode=self.profile_plot_hovermode, - template_color=self.plotly_template_color - ) - - def plot_mirror_ms2(self, - frag_info:Union[pd.DataFrame, dict], - spec_df:pd.DataFrame=None, - title:str="", - mz_tol:float=50, - color_dict:dict = { - '-': 'lightgrey', # '-' means umnatched - 'b': 'blue', 'y': 'red', - }, - matching_mode:str="centroid", - plot_unmatched_peaks:bool=True, - )->go.Figure: - """Plot mirrored MS2 for PSMs. - Top: experimentally matched - - Parameters - ---------- - - frag_info : Union[pd.DataFrame, dict] - Could be: - - Fragment DataFrame, see `self.get_frag_df_from_peptide_info` - - peptide_info, see `self.predict_one_peptide` - If it is pd.DataFrame, spec_df must be provided. - Otherwise (i.e. peptide_info) this method will - slice self.ms_data based on peptide_info - (see `MS_Plotter.get_ms2_spec_df`) - - spec_df : pd.DataFrame, optional - AlphaTims sliced DataFrame for raw data, - by default None - - title : str, optional - figure title, by default "" - - mz_tol : float, optional - in ppm, by default 50 - - color_dict : _type_, optional - Colors for differet peaks, by default - { '-': 'lightgrey', # '-' means umnatched 'b': 'blue', 'y': 'red', } - - matching_mode : str, optional - peak matching mode, by default "centroid" - - plot_unmatched_peaks : bool, optional - by default True - - Returns - ------- - go.Figure - plotly Figure object - """ - if isinstance(frag_info, pd.DataFrame): - frag_df = frag_info - if spec_df is None: - raise ValueError('Arg spec_df must be provided when Arg frag_df is a DF') - else: - frag_df = self.get_frag_df_from_peptide_info(frag_info) - if spec_df is None: - spec_df = self.get_ms2_spec_df(frag_info) - if not title: - title = frag_info['mod_seq_charge'] - - plot_df, pcc, spc = self.match_ms2( - spec_df=spec_df, frag_df=frag_df, - mz_tol=mz_tol, - matching_mode=matching_mode, - include_unmatched_peak=plot_unmatched_peaks, - ) - - title += f" PCC={pcc:.3f}" - - fig = go.Figure() - - plot_df = plot_df.query('intensity_values!=0') - - if plot_unmatched_peaks: - self._add_fig_trace( - fig, plot_df[plot_df.ions=="-"], - color_dict['-'], hovertext=False, - ) - self._add_fig_trace( - fig, plot_df[plot_df.ions.str.startswith('y')], - color_dict['y'], hovertext=True, - ) - self._add_fig_trace( - fig, plot_df[plot_df.ions.str.startswith('b')], - color_dict['b'], hovertext=True, - ) - self._add_frag_annotations( - fig, plot_df.query('ions != "-"') - ) - - self._add_fig_vlines( - fig, plot_df, color_dict, - self.plotly_template_color, - self.peak_line_width, title, - self.plot_height - ) - - fig_comb = self._add_ms2_other_subplots(fig) - - self._add_mass_err_trace( - fig_comb, plot_df[ - plot_df.ions.str.startswith('b') - ].query("intensity_values > 0"), - color_dict['b'], - name='b ions' - ) - self._add_mass_err_trace( - fig_comb, plot_df[ - plot_df.ions.str.startswith('y') - ].query("intensity_values > 0"), - color_dict['y'], - name='y ions' - ) - fig_comb.update_yaxes( - title_text=r"ppm", row=5, col=1, - range=[-mz_tol, mz_tol] - ) - fig_comb.update_xaxes( - title_text='m/z', row=5, col=1 - ) - fig_comb.update_xaxes( - matches = 'x' - ) - if isinstance(frag_info, dict): - self._add_seq_ladder_plot( - fig_comb, plot_df, - sequence = frag_info['sequence'], - color_dict=color_dict, - ) - return fig_comb - - def match_ms2(self, - spec_df: pd.DataFrame, - frag_df: pd.DataFrame, - mz_tol=50, matching_mode="centroid", - include_unmatched_peak:bool=True, - )->Tuple[pd.DataFrame, float, float]: - """ - - Parameters - ---------- - spec_df : pd.DataFrame - AlphaTims DF object - - frag_df : pd.DataFrame - Fragment DF of peptides, similar to spec_df - - Returns - ------- - Tuple[pd.DataFrame, float, float] - pd.DataFrame: DF contains matched, predicted and unmatched peaks - float: Pearson correlation - float: Spearman correlation - """ - frag_df = frag_df.copy() - spec_df = spec_df.copy() - tols = spec_df.mz_values.values*mz_tol*1e-6 - if matching_mode == 'profile': - matched_idxes = match_profile_mz( - spec_df.mz_values.values, - frag_df.mz_values.values, - tols - ) - else: - matched_idxes = match_centroid_mz( - spec_df.mz_values.values, - frag_df.mz_values.values, - tols - ) - matched_intens = spec_df.intensity_values.values[matched_idxes] - matched_intens[matched_idxes==-1] = 0 - matched_mzs = spec_df.mz_values.values[matched_idxes] - mass_errs = ( - matched_mzs-frag_df.mz_values.values - )/frag_df.mz_values.values*1e6 - mass_errs[matched_idxes==-1] = 0 - matched_mzs[matched_idxes==-1] = 0 - - - pcc = pearson_correlation( - torch.tensor(matched_intens.reshape(1,-1)), - torch.tensor(frag_df.intensity_values.values.reshape(1,-1)) - ).item() - - spc = spearman_correlation( - torch.tensor(matched_intens.reshape(1,-1)), - torch.tensor(frag_df.intensity_values.values.reshape(1,-1)), - device=torch.device('cpu') - ).item() - - frag_df['intensity_matched'] = matched_intens - frag_df['intensity_values'] *= ( - -matched_intens.max()/frag_df.intensity_values.max() - ) - - matched_df = frag_df.copy() - matched_df['mz_values'] = matched_mzs - matched_df['intensity_values'] = matched_intens - matched_df['mass_dev_ppm'] = mass_errs - matched_df = matched_df[matched_idxes!=-1] - - df_list = [matched_df,frag_df] - if include_unmatched_peak: - spec_df['ions'] = "-" - df_list.append(spec_df) - plot_df = pd.concat( - df_list - ).reset_index(drop=True) - - return plot_df, pcc, spc - - def _add_ms2_other_subplots(self, - fig, - ): - return plotly.subplots.make_subplots( - rows=7, cols=3, shared_xaxes=True, - figure=fig, - specs=[ - [{"rowspan": 4, "colspan": 3}, None, None], - [None, None, None], - [None, None, None], - [None, None, None], - [{"colspan": 3}, None, None], - [None, None, None], - [{"colspan": 3}, None, None] - ], - vertical_spacing=0.07, - column_widths=[0.25, 0.5, 0.25] - ) - - def _add_seq_ladder_plot(self, - fig_comb, plot_df, - sequence, - color_dict, - ): - distance_from_side = (plot_df.mz_values.max() - plot_df.mz_values.min()) * 2/8 - distance = np.linspace( - plot_df.mz_values.min()+distance_from_side, - plot_df.mz_values.max()-distance_from_side, - len(sequence)+1 - ) - for i, aa in enumerate(sequence): - fig_comb.add_annotation( - dict( - text=aa, - x=distance[i], - y=0, - showarrow=False, - font_size=self.font_size_ladder_seq, - yshift=1, align='center' - ), - row=7, - col=1 - ) - self._add_ladder_one_ion_type( - fig_comb, plot_df, - sequence, color_dict, - 'b', distance - ) - self._add_ladder_one_ion_type( - fig_comb, plot_df, - sequence, color_dict, - 'y', distance - ) - fig_comb.update_yaxes( - visible=False, - range=(-1.1, 1.1), - row=7, - col=1 - ) - fig_comb.update_xaxes( - visible=False, - row=7, - col=1 - ) - - def _add_ladder_one_ion_type(self, - fig_comb, plot_df, - sequence, - color_dict, - ion_type, - distance, - ): - plot_df = plot_df[ - plot_df.ions.str.startswith(ion_type) - ].query("intensity_values>0") - color = color_dict[ion_type] - covs = get_sequence_coverage(sequence, plot_df.ions) - - sl = len(sequence) - def get_positions(ion_type, i): - if ion_type in 'abc': - return dict( - x=[ - distance[i], - distance[i] + (distance[i+1] - distance[i])/2, - distance[i] + (distance[i+1] - distance[i])/2 - ], - y=[0.7,0.7,0.3], - tx=distance[i] + (distance[i+1] - distance[i])/4, - ty=1.1, - s=i+1 - ) - else: - return dict( - x=[ - distance[i], - distance[i] - (distance[i+1] - distance[i])/2, - distance[i] - (distance[i+1] - distance[i])/2 - ], - y=[-0.7, -0.7, -0.3], - tx=distance[i] - (distance[i+1] - distance[i])/4, - ty=-1.1, - s=sl-i - ) - for i, cov in enumerate(covs): - if cov: - pos = get_positions(ion_type, i) - fig_comb.add_trace( - go.Scatter( - x=pos['x'], - y=pos['y'], - mode="lines", - showlegend=False, - marker_color=color, - line_width=self.peak_line_width, - hoverinfo='skip' - ), - row=7, - col=1 - ) - fig_comb.add_annotation( - dict( - text=f"{ion_type}{pos['s']}", - x=pos['tx'], - y=pos['ty'], - showarrow=False, - font_size=self.font_size_ladder_ion - ), - row=7, - col=1 - ) - - def _add_mass_err_trace(self, - subfig, df, color, name, - ): - subfig.add_trace( - go.Scatter( - x=df.mz_values, - y=df.mass_dev_ppm.round(4), - hovertext=df.ions, - hovertemplate='m/z: %{x};
Mass error(ppm): %{y};
Ion: %{hovertext}.', - mode='markers', - marker=dict( - color=color, - size=6 - ), - name=name - ), - row=5, col=1 - ) - - def _add_fig_vlines(self, - fig, plot_df, color_dict, template, - spectrum_line_width, title, height, - ): - fig.update_layout( - template=template, - shapes=[ - dict( - type='line', - xref='x', - yref='y', - x0=plot_df.loc[i, 'mz_values'], - y0=0, - x1=plot_df.loc[i, 'mz_values'], - y1=plot_df.loc[i, 'intensity_values'], - line=dict( - color=color_dict[plot_df.loc[i, 'ions'][0]], - width=spectrum_line_width - ) - ) for i in plot_df.index - ], - yaxis=dict( - title='intensity', - ), - legend=dict( - orientation="h", - x=1, - xanchor="right", - yanchor="bottom", - y=1.01 - ), - hovermode=self.ms2_plot_hovermode, - height=height, - title=dict( - text=title, - yanchor='bottom' - ) - ) - - def _add_fig_trace(self, - fig, df, color, hovertext=True - ): - pos_df = df.query('intensity_values>0') - fig.add_trace( - go.Scatter( - x=pos_df.mz_values, - y=pos_df.intensity_values, - mode='markers', - marker=dict(color=color, size=1), - hovertext=pos_df.ions if hovertext else None, - hovertemplate='%{hovertext}
m/z: %{x}
Intensity: %{y}', - name='', - showlegend=False, - ) - ) - neg_df = df.query('intensity_values<0') - fig.add_trace( - go.Scatter( - x=neg_df.mz_values, - y=neg_df.intensity_values, - mode='markers', - marker=dict(color=color, size=1), - hovertext=neg_df.ions if hovertext else None, - hovertemplate='%{hovertext}
m/z: %{x}
Intensity: %{y}', - name='', - showlegend=False, - ) - ) - - def _add_frag_annotations(self, fig, plot_df): - df = plot_df.query('intensity_values>0') - max_inten = df.intensity_values.max() - yshift=max_inten*0.02 - for mz, inten, ion in df[ - ['mz_values','intensity_values','ions'] - ].values: - fig.add_annotation( - x=mz, y=inten+yshift, - text=ion, - textangle=-90, - font_size=10, - ) - - neg_ay = max_inten*0.3 - pred_df = plot_df.query('intensity_values<0') - pred_df = pred_df[~pred_df.ions.isin(set(df.ions))] - for mz, inten, ion in pred_df[ - ['mz_values','intensity_values','ions'] - ].values: - fig.add_annotation( - x=mz, y=inten-yshift, - text=ion, - textangle=-90, - font_size=10, - ay=inten-yshift-neg_ay, - ayref='y' - ) - - diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py new file mode 100644 index 0000000..fe96080 --- /dev/null +++ b/alphaviz/contrib/ms_viz.py @@ -0,0 +1,212 @@ +import pandas as pd + +import plotly.graph_objects as go + +from alphabase.peptide.fragment import ( + get_charged_frag_types +) + +from peptdeep.pretrained_models import ModelManager + +from .ms2_plot import MS2_Plot +from .xic_plot import XIC_1D_Plot +from .reader_utils import load_ms_data, load_psms + +from .peptdeep_utils import ( + match_ms2, get_frag_df_from_peptide_info, + predict_one_peptide, get_peptide_info_from_dfs, +) + +class MS_Viz: + def __init__(self, + model_mgr:ModelManager, + frag_types:list = ['b','y','b-modloss','y-modloss'], + ): + self.model_mgr = model_mgr + self.ms_data = None + self.psm_df = pd.DataFrame() + self.fragment_mz_df = pd.DataFrame() + self.fragment_intensity_df = pd.DataFrame() + + self._frag_types = frag_types + self._max_frag_charge = 2 # fixed + self.charged_frag_types = get_charged_frag_types( + self._frag_types, self._max_frag_charge + ) + + self.ms2_plot = MS2_Plot() + self.xic_1d_plot = XIC_1D_Plot() + + def load_ms_data(self, ms_file, dda:bool): + self.ms_data = load_ms_data(ms_file, dda=dda) + + def load_psms(self, + psm_file, psm_type, + get_fragments=False, + ): + ( + self.psm_df, self.fragment_mz_df, + self.fragment_intensity_df + ) = load_psms( + psm_file, psm_type, + get_fragments=get_fragments, + model_mgr=self.model_mgr, + frag_types=self._frag_types, + max_frag_charge=self._max_frag_charge, + ) + + def predict_one_peptide_info(self, + one_pept_df:pd.DataFrame + )->dict: + return predict_one_peptide( + self.model_mgr, one_pept_df, + self.ms_data.rt_max_value + ) + + def extract_one_peptide_info(self, + one_pept_df:pd.DataFrame, + )->dict: + return get_peptide_info_from_dfs( + one_pept_df, + self.fragment_mz_df, + self.fragment_intensity_df, + self.ms_data.rt_max_value, + ) + + def transfer_learn(self): + """ + Transfer learning for RT and CCS models based on self.psm_df, + and if applicable, MS2 model based on self.fragment_intensity_df + """ + self.model_mgr.train_ccs_model(self.psm_df) + self.model_mgr.train_rt_model(self.psm_df) + if len(self.fragment_intensity_df) > 0: + self.model_mgr.train_ms2_model( + self.psm_df, self.fragment_intensity_df + ) + + def plot_elution_profile_heatmap(self, + peptide_info: dict, + mz_tol: float = 50, + rt_tol: float = 30, + im_tol: float = 0.05, + ): + raise NotImplementedError('TODO for timsTOF data') + + def plot_elution_profile(self, + peptide_info: dict, + mz_tol: float = 50, + rt_tol: float = 30, + im_tol: float = 0.05, + )->go.Figure: + """Based on `alphaviz.plotting.plot_elution_profile` + + Parameters + ---------- + peptide_info : dict + alphaviz peptide_info dict, + see `self.predict_one_peptide`. + + mz_tol : float, optional + in ppm, by default 50 + + rt_tol : float, optional + RT tol in seconds, by default 30 + + im_tol : float, optional + mobility tol, by default 0.05 + + height : int, optional + fig height, by default 400 + + Returns + ------- + go.Figure + plotly Figure object return by + `alphaviz.plotting.plot_elution_profile` + """ + return self.xic_1d_plot.plot( + self.ms_data, + peptide_info=peptide_info, + mz_tol=mz_tol, + rt_tol=rt_tol, + im_tol=im_tol, + ) + + def plot_mirror_ms2(self, + peptide_info:dict, + frag_df:pd.DataFrame=None, + spec_df:pd.DataFrame=None, + title:str="", + mz_tol:float=50, + matching_mode:str="centroid", + plot_unmatched_peaks:bool=False, + )->go.Figure: + """Plot mirrored MS2 for PSMs. + Top: experimentally matched + + Parameters + ---------- + + peptide_info : dict + peptide_info dict in alphaviz format + + frag_df : pd.DataFrame, optional + Fragment DF + + spec_df : pd.DataFrame, optional + AlphaTims sliced DataFrame for raw data, + by default None + + mz_tol : float, optional + in ppm, by default 50 + + matching_mode : str, optional + peak matching mode, by default "centroid" + + plot_unmatched_peaks : bool, optional + by default True + + Returns + ------- + go.Figure + plotly Figure object + """ + if frag_df is None: + frag_df = get_frag_df_from_peptide_info(peptide_info) + if spec_df is None: + spec_df = self.get_ms2_spec_df(peptide_info) + + plot_df, pcc, spc = match_ms2( + spec_df=spec_df, frag_df=frag_df, + mz_tol=mz_tol, + matching_mode=matching_mode, + include_unmatched_peak=plot_unmatched_peaks, + ) + + if not title: + title = f"{peptide_info['mod_seq_charge']} PCC={pcc:.3f}" + + plot_df = plot_df.query('intensity_values!=0') + + return self.ms2_plot.plot( + plot_df, + title=title, + sequence=peptide_info['sequence'], + ) + + def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: + im_slice = ( + slice(None) if peptide_info['im'] == 0 else + slice(peptide_info['im']-0.05,peptide_info['im']+0.05) + ) + rt_slice = slice(peptide_info['rt']-0.5,peptide_info['rt']+0.5) + + spec_df = self.ms_data[ + rt_slice, im_slice + ] + return spec_df[ + (spec_df.quad_low_mz_values <= peptide_info['mz']) + &(spec_df.quad_high_mz_values >= peptide_info['mz']) + ].reset_index(drop=True) + diff --git a/alphaviz/contrib/msplot_utils.py b/alphaviz/contrib/msplot_utils.py index 0245719..73a9c18 100644 --- a/alphaviz/contrib/msplot_utils.py +++ b/alphaviz/contrib/msplot_utils.py @@ -1,5 +1,34 @@ import os -from typing import Union, Tuple +import torch +import plotly + +import pandas as pd +import numpy as np import plotly.graph_objects as go +def _plot_scatter( + fig:go.Figure, + x_values, y_values, + color, marker_size, + hovertext, + hovertemplate, + name='', + row=None, col=None, +): + fig.add_trace( + go.Scatter( + x=x_values, + y=y_values, + hovertext=hovertext, + hovertemplate=hovertemplate, + mode='markers', + marker=dict( + color=color, + size=marker_size + ), + name=name, + showlegend=False + ), + row=row, col=col + ) diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py new file mode 100644 index 0000000..558f18a --- /dev/null +++ b/alphaviz/contrib/peptdeep_utils.py @@ -0,0 +1,263 @@ +import torch + +import pandas as pd + +from peptdeep.pretrained_models import ModelManager + +from typing import Union, Tuple + +from peptdeep.mass_spec.match import ( + match_centroid_mz, match_profile_mz +) + +from peptdeep.model.ms2 import ( + pearson_correlation, spearman_correlation +) + +def get_peptide_info_from_dfs( + one_pept_df: Union[pd.DataFrame, pd.Series], + fragment_mz_df: pd.DataFrame, + fragment_intensity_df:pd.DataFrame, + max_rt_in_seconds:float, +)->dict: + """ + + Returns + ------- + dict + peptide_info in alphaviz format + """ + df = parse_one_pept_df(one_pept_df) + frag_mz_df = fragment_mz_df.iloc[ + df.frag_start_idx.values[0]:df.frag_end_idx.values[0],: + ].reset_index(drop=True) + frag_inten_df = fragment_intensity_df.iloc[ + df.frag_start_idx.values[0]:df.frag_end_idx.values[0],: + ].reset_index(drop=True) + + peptide_info = dict( + sequence = one_pept_df.sequence.values[0], + mods = one_pept_df.mods.values[0], + mod_sites = one_pept_df.mod_sites.values[0], + charge = one_pept_df.charge.values[0], + ) + + peptide_info['mod_seq'] = get_mod_seq(**peptide_info) + peptide_info['mod_seq_charge'] = ( + peptide_info['mod_seq'] + ',' + + str(peptide_info['charge']) + '+' + ) + + peptide_info["mz"] = df.precursor_mz.values[0] + peptide_info["rt_pred"] = df.rt_pred.values[0]*max_rt_in_seconds + peptide_info["rt_norm_pred"] = df.rt_norm_pred.values[0] + peptide_info["mobility_pred"] = df.mobility_pred.values[0] + if 'rt' in df.columns: + peptide_info['rt_detected'] = df.rt.values[0]*60 + peptide_info['rt'] = peptide_info['rt_detected'] + else: + peptide_info['rt'] = peptide_info['rt_pred'] + + if 'mobility' in df.columns: + peptide_info['mobility_detected'] = df.mobility.values[0] + peptide_info['im'] = peptide_info['mobility_detected'] + else: + peptide_info['im'] = peptide_info['mobility_pred'] + + nAA = len(peptide_info["sequence"]) + frags = {} + intens = {} + frag_nums = {} + frag_indices = {} + for column in frag_mz_df.columns.values: + for i,(mz,inten) in enumerate(zip( + frag_mz_df[column].values,frag_inten_df[column].values + )): + if mz < 10: continue + frag_num = _get_frag_num(column, i, nAA) + frag_type, charge = column.split('_z') + frag_type = ( + frag_type[0] + str(frag_num) + + frag_type[1:] + '+'*int(charge) + ) + frags[frag_type] = mz + intens[frag_type] = inten + frag_nums[frag_type] = frag_num + frag_indices[frag_type] = i + peptide_info['fragment_mzs'] = frags + peptide_info['fragment_intensities'] = intens + peptide_info['fragment_numbers'] = frag_nums + peptide_info['fragment_indices'] = frag_indices + peptide_info['fragments'] = peptide_info['fragment_mzs'] + return peptide_info + +def predict_one_peptide( + model_mgr:ModelManager, + one_pept_df:Union[pd.DataFrame, pd.Series], + max_rt_in_seconds +)->dict: + """Predict RT/Mobility/MS2 for one peptide (df) + + Parameters + ---------- + one_pept_df : pd.DataFrame + AlphaBase DF containing only one peptide (one row) + + max_rt_in_seconds : float + use to convert 'rt_pred' predicted from peptdeep + to a real RT values (seconds). + + Returns + ------- + dict + peptide_info in alphaviz format + """ + df = parse_one_pept_df(one_pept_df) + + predict_dict = model_mgr.predict_all( + df, predict_items=['mobility','rt','ms2'], + multiprocessing=False + ) + + return get_peptide_info_from_dfs( + predict_dict["precursor_df"], + predict_dict['fragment_mz_df'], + predict_dict['fragment_intensity_df'], + max_rt_in_seconds + ) + +def parse_one_pept_df( + one_pept_df:Union[pd.Series,pd.DataFrame] +)->pd.DataFrame: + if len(one_pept_df) == 0: return dict() + if isinstance(one_pept_df, pd.Series): + df = pd.DataFrame( + one_pept_df.to_dict(), index=[0] + ) + else: + if len(one_pept_df) > 1: + df = one_pept_df.iloc[0:1].copy() + else: + df = one_pept_df.copy() + return df + +def _get_frag_num(frag_type, idx, nAA): + if frag_type[0] in "abc": + frag_num = idx+1 + else: + frag_num = nAA-idx-1 + return frag_num + +def get_mod_seq(sequence, mods, mod_sites, **kwargs): + seq = '_'+sequence+'_' + if len(mods) == 0: return seq + mods = mods.split(';') + mod_sites = [int(i) for i in mod_sites.split(';')] + mod_sites = [i if i>=0 else len(seq)-1 for i in mod_sites] + mods = list(zip(mod_sites, mods)) + mods.sort(reverse=True) + + for i, mod in mods: + seq = seq[:i+1]+'('+mod+')'+seq[i+1:] + return seq + +def get_frag_df_from_peptide_info( + peptide_info +)->pd.DataFrame: + return pd.concat([ + pd.DataFrame().from_dict( + peptide_info['fragment_intensities'], orient='index', + columns=['intensity_values'] + ), + pd.DataFrame().from_dict( + peptide_info['fragment_mzs'], orient='index', + columns=['mz_values'] + ), + pd.DataFrame().from_dict( + peptide_info['fragment_numbers'], orient='index', + columns=['fragment_numbers'] + ), + pd.DataFrame().from_dict( + peptide_info['fragment_indices'], orient='index', + columns=['fragment_indices'] + ), + ], axis=1).reset_index().rename(columns={'index':'ions'}) + +def match_ms2( + spec_df: pd.DataFrame, + frag_df: pd.DataFrame, + mz_tol=50, matching_mode="centroid", + include_unmatched_peak:bool=True, +)->Tuple[pd.DataFrame, float, float]: + """ + + Parameters + ---------- + spec_df : pd.DataFrame + AlphaTims DF object + + frag_df : pd.DataFrame + Fragment DF of peptides, similar to spec_df + + Returns + ------- + Tuple[pd.DataFrame, float, float] + pd.DataFrame: DF contains matched, predicted and unmatched peaks + float: Pearson correlation + float: Spearman correlation + """ + frag_df = frag_df.copy() + spec_df = spec_df.copy() + tols = spec_df.mz_values.values*mz_tol*1e-6 + if matching_mode == 'profile': + matched_idxes = match_profile_mz( + spec_df.mz_values.values, + frag_df.mz_values.values, + tols + ) + else: + matched_idxes = match_centroid_mz( + spec_df.mz_values.values, + frag_df.mz_values.values, + tols + ) + matched_intens = spec_df.intensity_values.values[matched_idxes] + matched_intens[matched_idxes==-1] = 0 + matched_mzs = spec_df.mz_values.values[matched_idxes] + mass_errs = ( + matched_mzs-frag_df.mz_values.values + )/frag_df.mz_values.values*1e6 + mass_errs[matched_idxes==-1] = 0 + matched_mzs[matched_idxes==-1] = 0 + + matched_df = frag_df.copy() + matched_df['mz_values'] = matched_mzs + matched_df['intensity_values'] = matched_intens + matched_df['mass_dev_ppm'] = mass_errs + matched_df = matched_df[matched_idxes!=-1] + + pcc = pearson_correlation( + torch.tensor(matched_intens.reshape(1,-1)), + torch.tensor(frag_df.intensity_values.values.reshape(1,-1)) + ).item() + + spc = spearman_correlation( + torch.tensor(matched_intens.reshape(1,-1)), + torch.tensor(frag_df.intensity_values.values.reshape(1,-1)), + device=torch.device('cpu') + ).item() + + frag_df['intensity_matched'] = matched_intens + frag_df['intensity_values'] *= ( + -matched_intens.max()/frag_df.intensity_values.max() + ) + + df_list = [matched_df,frag_df] + if include_unmatched_peak: + spec_df['ions'] = "-" + df_list.append(spec_df) + plot_df = pd.concat( + df_list + ).reset_index(drop=True) + + return plot_df, pcc, spc diff --git a/alphaviz/contrib/reader_utils.py b/alphaviz/contrib/reader_utils.py index 16fe447..38dd0df 100644 --- a/alphaviz/contrib/reader_utils.py +++ b/alphaviz/contrib/reader_utils.py @@ -86,6 +86,13 @@ def load_psms( model_mgr : ModelManager, optional By default None + + Returns + ------- + tuple + pd.DataFrame: psm_df + pd.DataFrame: fragment_mz_df + pd.DataFrame: fragment_intensity_df """ if not get_fragments: reader = psm_reader_provider.get_reader(psm_type) diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py new file mode 100644 index 0000000..d3b38ea --- /dev/null +++ b/alphaviz/contrib/xic_plot.py @@ -0,0 +1,67 @@ +import os +import torch +import plotly + +import pandas as pd +import numpy as np + +import plotly.graph_objects as go + +from alphatims.bruker import TimsTOF + +from alphaviz.plotting import ( + plot_elution_profile, + plot_elution_profile_heatmap, +) + +class XIC_1D_Plot(): + # hovermode = "x" | "y" | "closest" | False | "x unified" | "y unified" + hovermode = 'closest' + plot_height = 550 + colorscale_qualitative="Alphabet" + colorscale_sequential="Viridis" + template_color='plotly_white' + + def plot(self, + ms_data:TimsTOF, + peptide_info: dict, + mz_tol: float = 50, + rt_tol: float = 30, + im_tol: float = 0.05, + )->go.Figure: + """Based on `alphaviz.plotting.plot_elution_profile` + + Parameters + ---------- + peptide_info : dict + alphaviz peptide_info dict + + mz_tol : float, optional + in ppm, by default 50 + + rt_tol : float, optional + RT tol in seconds, by default 30 + + im_tol : float, optional + mobility tol, by default 0.05 + + height : int, optional + fig height, by default 400 + + Returns + ------- + go.Figure + plotly Figure object return by + `alphaviz.plotting.plot_elution_profile` + """ + return plot_elution_profile( + ms_data, peptide_info=peptide_info, + mass_dict={}, calculate_fragment_masses=False, + colorscale_qualitative=self.colorscale_qualitative, + colorscale_sequential=self.colorscale_sequential, + mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, + title=peptide_info['mod_seq_charge'], + height=self.plot_height, + hovermode=self.hovermode, + template_color=self.template_color + ) diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index 5a4c331..40af7d0 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -29,9 +29,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-15 23:54:01> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap__6yxlzm1. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 828279951360\n", - "2022-09-15 23:54:01> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", - "2022-09-15 23:54:01> \n" + "2022-09-17 13:12:15> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_llmd7py1. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 827495485440\n", + "2022-09-17 13:12:15> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", + "2022-09-17 13:12:15> \n" ] }, { @@ -45,7 +45,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-15 23:54:02> Use method 'warning' via param namespace \n" + "2022-09-17 13:12:15> Use method 'warning' via param namespace \n" ] }, { @@ -59,18 +59,18 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-15 23:54:02> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" + "2022-09-17 13:12:15> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" ] } ], "source": [ - "from alphaviz.contrib.ms_plot import MS_Plotter\n", + "from alphaviz.contrib.ms_viz import MS_Viz\n", "\n", "from peptdeep.pretrained_models import ModelManager\n", "\n", "model_mgr = ModelManager(mask_modloss=True)\n", "\n", - "plotter = MS_Plotter(model_mgr)" + "ms_viz = MS_Viz(model_mgr)" ] }, { @@ -95,19 +95,19 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-15 23:54:05> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-15 23:54:05> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-15 23:54:06> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" + "2022-09-17 13:12:18> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-17 13:12:18> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-17 13:12:19> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" ] } ], "source": [ "import os\n", "if os.path.isfile(hdf):\n", - " plotter.load_ms_data(hdf, dda=False)\n", + " ms_viz.load_ms_data(hdf, dda=False)\n", "else:\n", - " plotter.load_ms_data(raw_file, dda=False)\n", - " plotter.ms_data.save_as_hdf(\n", + " ms_viz.load_ms_data(raw_file, dda=False)\n", + " ms_viz.ms_data.save_as_hdf(\n", " os.path.dirname(hdf), os.path.basename(hdf)\n", " )" ] @@ -353224,10 +353224,10 @@ ], "source": [ "import alphaviz.plotting\n", - "chromatograms_plot = alphaviz.plotting.plot_chrom(\n", - " plotter.ms_data, colorscale_qualitative='Pastel'\n", + "chromatograms_viz = alphaviz.plotting.plot_chrom(\n", + " ms_viz.ms_data, colorscale_qualitative='Pastel'\n", ")\n", - "chromatograms_plot" + "chromatograms_viz" ] }, { @@ -353550,9 +353550,9 @@ } ], "source": [ - "plotter.load_psms(diann_tsv, 'diann')\n", - "plotter.psm_df = plotter.psm_df[plotter.psm_df.raw_name.str.endswith('RA957_DIL5x_R02')]\n", - "plotter.psm_df" + "ms_viz.load_psms(diann_tsv, 'diann')\n", + "ms_viz.psm_df = ms_viz.psm_df[ms_viz.psm_df.raw_name.str.endswith('RA957_DIL5x_R02')]\n", + "ms_viz.psm_df" ] }, { @@ -353563,7 +353563,7 @@ "source": [ "import torch\n", "if torch.cuda.is_available(): # cpu is not too slow in fact\n", - " plotter.transfer_learn()" + " ms_viz.transfer_learn()" ] }, { @@ -353575,21 +353575,21 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-15 23:54:21> Predicting RT ...\n" + "2022-09-17 13:12:33> Predicting RT ...\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 1/1 [00:00<00:00, 58.62it/s]" + "100%|██████████| 1/1 [00:00<00:00, 74.17it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-15 23:54:21> Predicting mobility ...\n" + "2022-09-17 13:12:33> Predicting mobility ...\n" ] }, { @@ -353597,14 +353597,14 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 117.87it/s]" + "100%|██████████| 1/1 [00:00<00:00, 93.24it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-15 23:54:21> Predicting MS2 ...\n" + "2022-09-17 13:12:33> Predicting MS2 ...\n" ] }, { @@ -353612,15 +353612,14 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 77.79it/s]\n" + "100%|██████████| 1/1 [00:00<00:00, 92.32it/s]\n" ] } ], "source": [ - "from random import randint\n", - "ith_psm = -2\n", - "peptide_info = plotter.predict_one_peptide(\n", - " plotter.psm_df.iloc[ith_psm]\n", + "ith_psm = -1\n", + "peptide_info = ms_viz.predict_one_peptide_info(\n", + " ms_viz.psm_df.iloc[ith_psm]\n", ")" ] }, @@ -353632,7 +353631,7 @@ { "data": { "text/plain": [ - "(479.60754101309993, 48.903)" + "(553.2826115766334, 60.72169999999999)" ] }, "execution_count": 10, @@ -353673,42 +353672,6 @@ "RT, min", "RT, min", "RT, min", - "RT, min" - ], - "type": "scatter", - "x": [ - 47.107713, - 48.518089, - 48.831669, - 48.863008, - 48.89433999999999, - 48.925667, - 48.957002, - 48.988342, - 49.239071, - 50.116664 - ], - "y": [ - 114293.171875, - 245128.90625, - 232312.578125, - 1891447.875, - 2959212.25, - 2556346.25, - 1028134.125, - 448126.8125, - 126514.4375, - 193646.90625 - ] - }, - { - "hovertemplate": "%{text}: %{x};
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"y1": -51824.15234375, - "yref": "y" + "y1": -77979.1640625, + "yref": "y2" } ], "template": { @@ -361236,7 +361158,7 @@ } }, "title": { - "text": "_TTVNIHVGGGGRLR_,3+ PCC=0.930", + "text": "_YAYGFEKPSAIQQR_,3+ PCC=0.978", "yanchor": "bottom" }, "xaxis": { @@ -361245,7 +361167,8 @@ 0, 1 ], - "matches": "x" + "matches": "x", + "visible": false }, "xaxis2": { "anchor": "y2", @@ -361253,10 +361176,7 @@ 0, 1 ], - "matches": "x", - "title": { - "text": "m/z" - } + "matches": "x" }, "xaxis3": { "anchor": "y3", @@ -361264,44 +361184,42 @@ 0, 1 ], - "matches": "x", - "visible": false + "matches": "x" }, "yaxis": { "anchor": "x", "domain": [ - 0.4585714285714286, + 0.875, 1 ], + "range": [ + -1.1, + 1.1 + ], "title": { "text": "intensity" - } + }, + "visible": false }, "yaxis2": { "anchor": "x2", "domain": [ - 0.3057142857142857, - 0.38857142857142857 - ], - "range": [ - -10, - 10 + 0.175, + 0.825 ], "title": { - "text": "ppm" + "text": "intensity" } }, "yaxis3": { "anchor": "x3", "domain": [ 0, - 0.08285714285714285 - ], - "range": [ - -1.1, - 1.1 + 0.125 ], - "visible": false + "title": { + "text": "ppm" + } } } } @@ -361311,8 +361229,8 @@ } ], "source": [ - "plotter.font_size_ladder_ion = 8\n", - "fig = plotter.plot_mirror_ms2(\n", + "ms_viz.font_size_ladder_ion = 8\n", + "fig = ms_viz.plot_mirror_ms2(\n", " peptide_info,\n", " mz_tol=10,\n", " plot_unmatched_peaks=False,\n", From 8c455d8be2ba7efe4e80f8694826e7a7497e8d20 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sat, 17 Sep 2022 15:20:07 +0200 Subject: [PATCH 11/55] rm alphatims version limit --- requirements/requirements.txt | 2 +- requirements/requirements_development.txt | 2 +- requirements/requirements_gui.txt | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/requirements/requirements.txt b/requirements/requirements.txt index f32b614..ec6f738 100644 --- a/requirements/requirements.txt +++ b/requirements/requirements.txt @@ -1,3 +1,3 @@ -alphatims==0.3.0 +alphatims peptdeep alphabase diff --git a/requirements/requirements_development.txt b/requirements/requirements_development.txt index 8c23cc1..1da51dc 100644 --- a/requirements/requirements_development.txt +++ b/requirements/requirements_development.txt @@ -11,6 +11,6 @@ tqdm==4.61.1 psutil==5.8.0 pytest==6.2.5 -alphatims==0.3.0 +alphatims peptdeep alphabase diff --git a/requirements/requirements_gui.txt b/requirements/requirements_gui.txt index c808aeb..fe091de 100644 --- a/requirements/requirements_gui.txt +++ b/requirements/requirements_gui.txt @@ -11,6 +11,6 @@ requests==2.27.1 #chromedriver-binary jinja2==3.0.2 -alphatims==0.3.0 +alphatims peptdeep alphabase From ec8f2b99ba69c840e2629d8de557f7874c8d68c7 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sun, 18 Sep 2022 17:12:52 +0200 Subject: [PATCH 12/55] add_shape->update_layout --- alphaviz/contrib/ms2_plot.py | 47 ++++++++++++++++++++---------- alphaviz/contrib/ms_viz.py | 1 + alphaviz/contrib/peptdeep_utils.py | 7 +++-- nbs/tutorial_DIANN_alphabase.ipynb | 30 +++++++++---------- 4 files changed, 53 insertions(+), 32 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index 90bfd5f..cbecbf3 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -236,13 +236,13 @@ def plot(self, plot_df, 'y' ) - self._plot_frag_annotations( - plot_df.query('ions != "-"') - ) - self._plot_peak_vlines( plot_df, ) + + self._plot_frag_annotations( + plot_df.query('ions != "-"') + ) return self.fig def _plot_one_ion_type_scatter(self, @@ -315,17 +315,34 @@ def _plot_frag_annotations(self, plot_df): def _plot_peak_vlines(self, plot_df, ): - for i in plot_df.index: - self.fig.add_shape(type='line', - x0=plot_df.loc[i, 'mz_values'], - x1=plot_df.loc[i, 'mz_values'], - y0=0, - y1=plot_df.loc[i, 'intensity_values'], - line_color = color_map[plot_df.loc[i, 'ions'][0]], - line_width = self.peak_line_width, - row=self.row, - col=self.col, - ) + self.fig.update_layout( + shapes=[ + dict( + type='line', + xref=f'x{self.row}', + yref=f'y{self.row}', + x0=plot_df.loc[i, 'mz_values'], + y0=0, + x1=plot_df.loc[i, 'mz_values'], + y1=plot_df.loc[i, 'intensity_values'], + line=dict( + color=color_map[plot_df.loc[i,'ions'][0]], + width=self.peak_line_width, + ) + ) for i in plot_df.index + ] + ) + # for i in plot_df.index: + # self.fig.add_shape(type='line', + # x0=plot_df.loc[i, 'mz_values'], + # x1=plot_df.loc[i, 'mz_values'], + # y0=0, + # y1=plot_df.loc[i, 'intensity_values'], + # line_color = color_map[plot_df.loc[i, 'ions'][0]], + # line_width = self.peak_line_width, + # row=self.row, + # col=self.col, + # ) class FragCoveragePlot: def __init__(self, fig_subplots, row): diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index fe96080..621f6c2 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -193,6 +193,7 @@ def plot_mirror_ms2(self, plot_df, title=title, sequence=peptide_info['sequence'], + plot_unmatched_peaks=plot_unmatched_peaks, ) def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 558f18a..83a3b42 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -252,10 +252,13 @@ def match_ms2( -matched_intens.max()/frag_df.intensity_values.max() ) - df_list = [matched_df,frag_df] if include_unmatched_peak: spec_df['ions'] = "-" - df_list.append(spec_df) + spec_df['fragment_indices'] = -1 + df_list = [spec_df] + else: + df_list = [] + df_list.extend([matched_df,frag_df]) plot_df = pd.concat( df_list ).reset_index(drop=True) diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index 40af7d0..66eb6ba 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -29,9 +29,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-17 13:12:15> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_llmd7py1. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 827495485440\n", - "2022-09-17 13:12:15> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", - "2022-09-17 13:12:15> \n" + "2022-09-18 16:28:07> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_kwuvt9ey. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 825972174848\n", + "2022-09-18 16:28:07> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", + "2022-09-18 16:28:07> \n" ] }, { @@ -45,7 +45,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-17 13:12:15> Use method 'warning' via param namespace \n" + "2022-09-18 16:28:08> Use method 'warning' via param namespace \n" ] }, { @@ -59,7 +59,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-17 13:12:15> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" + "2022-09-18 16:28:08> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" ] } ], @@ -95,9 +95,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-17 13:12:18> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-17 13:12:18> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-17 13:12:19> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" + "2022-09-18 16:28:12> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-18 16:28:12> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-18 16:28:12> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" ] } ], @@ -353575,21 +353575,21 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-17 13:12:33> Predicting RT ...\n" + "2022-09-18 16:28:28> Predicting RT ...\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 1/1 [00:00<00:00, 74.17it/s]" + "100%|██████████| 1/1 [00:00<00:00, 69.92it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-17 13:12:33> Predicting mobility ...\n" + "2022-09-18 16:28:28> Predicting mobility ...\n" ] }, { @@ -353597,14 +353597,14 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 93.24it/s]" + "100%|██████████| 1/1 [00:00<00:00, 121.85it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-17 13:12:33> Predicting MS2 ...\n" + "2022-09-18 16:28:28> Predicting MS2 ...\n" ] }, { @@ -353612,7 +353612,7 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 92.32it/s]\n" + "100%|██████████| 1/1 [00:00<00:00, 95.09it/s]\n" ] } ], @@ -358768,7 +358768,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 31, "metadata": {}, "outputs": [ { From e132a9eaecbda650e9cfbc2a97051d0233d2a86c Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sun, 18 Sep 2022 20:07:14 +0200 Subject: [PATCH 13/55] include_precursor in xic plot --- alphaviz/contrib/ms_viz.py | 2 + alphaviz/contrib/xic_plot.py | 6 +- alphaviz/plotting.py | 26 +- nbs/tutorial_DIANN_alphabase.ipynb | 7855 +--------------------------- 4 files changed, 280 insertions(+), 7609 deletions(-) diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index 621f6c2..d0b8471 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -98,6 +98,7 @@ def plot_elution_profile(self, mz_tol: float = 50, rt_tol: float = 30, im_tol: float = 0.05, + include_precursor:bool=True, )->go.Figure: """Based on `alphaviz.plotting.plot_elution_profile` @@ -131,6 +132,7 @@ def plot_elution_profile(self, mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, + include_precursor=include_precursor ) def plot_mirror_ms2(self, diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index d3b38ea..2f9188d 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -20,7 +20,7 @@ class XIC_1D_Plot(): plot_height = 550 colorscale_qualitative="Alphabet" colorscale_sequential="Viridis" - template_color='plotly_white' + theme_template='plotly_white' def plot(self, ms_data:TimsTOF, @@ -28,6 +28,7 @@ def plot(self, mz_tol: float = 50, rt_tol: float = 30, im_tol: float = 0.05, + include_precursor:bool=True, )->go.Figure: """Based on `alphaviz.plotting.plot_elution_profile` @@ -63,5 +64,6 @@ def plot(self, title=peptide_info['mod_seq_charge'], height=self.plot_height, hovermode=self.hovermode, - template_color=self.template_color + theme_template=self.theme_template, + include_precursor=include_precursor, ) diff --git a/alphaviz/plotting.py b/alphaviz/plotting.py index ce86233..fe3919b 100644 --- a/alphaviz/plotting.py +++ b/alphaviz/plotting.py @@ -1220,7 +1220,7 @@ def plot_elution_profile_heatmap( ) try: return common_plot.cols(n_cols) - except AttibuteError: + except AttributeError: return common_plot @@ -1305,7 +1305,8 @@ def plot_elution_profile( # width: int = 900, height: int = 400, hovermode:str = 'x unified', - template_color:str = 'plotly_white', + theme_template:str = 'plotly_white', + include_precursor:bool = True, ): """Plot an elution profile plot for the specified precursor and all his identified fragments. @@ -1375,16 +1376,17 @@ def plot_elution_profile( 'raw' ] fig = go.Figure() - fig.add_trace( - plot_elution_line( - raw_data, - precursor_indices, - remove_zeros=True, - # label=f"precursor ({round(peptide_info['mz'], 3)})", - label='precursor', - marker_color=dict(color=colors_set[0]) + if include_precursor: + fig.add_trace( + plot_elution_line( + raw_data, + precursor_indices, + remove_zeros=True, + # label=f"precursor ({round(peptide_info['mz'], 3)})", + label='precursor', + marker_color=dict(color=colors_set[0]) + ) ) - ) # create elution profiles for all fragments for ind, (frag, frag_mz) in enumerate(peptide_info['fragments'].items()): fragment_data_indices = raw_data[ @@ -1436,7 +1438,7 @@ def plot_elution_profile( color='black' ), ), - template=template_color, + template=theme_template, # width=width, height=height, hovermode=hovermode, diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index 66eb6ba..557faa5 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -29,9 +29,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 16:28:07> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_kwuvt9ey. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 825972174848\n", - "2022-09-18 16:28:07> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", - "2022-09-18 16:28:07> \n" + "2022-09-18 20:05:44> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_jgzn0tuf. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 825821802496\n", + "2022-09-18 20:05:44> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", + "2022-09-18 20:05:44> \n" ] }, { @@ -45,7 +45,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 16:28:08> Use method 'warning' via param namespace \n" + "2022-09-18 20:05:45> Use method 'warning' via param namespace \n" ] }, { @@ -59,7 +59,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 16:28:08> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" + "2022-09-18 20:05:45> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" ] } ], @@ -95,9 +95,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 16:28:12> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-18 16:28:12> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-18 16:28:12> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" + "2022-09-18 20:05:48> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-18 20:05:48> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-18 20:05:49> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" ] } ], @@ -353575,21 +353575,21 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 16:28:28> Predicting RT ...\n" + "2022-09-18 20:06:04> Predicting RT ...\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 1/1 [00:00<00:00, 69.92it/s]" + "100%|██████████| 1/1 [00:00<00:00, 65.84it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 16:28:28> Predicting mobility ...\n" + "2022-09-18 20:06:04> Predicting mobility ...\n" ] }, { @@ -353597,14 +353597,14 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 121.85it/s]" + "100%|██████████| 1/1 [00:00<00:00, 107.81it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 16:28:28> Predicting MS2 ...\n" + "2022-09-18 20:06:04> Predicting MS2 ...\n" ] }, { @@ -353612,7 +353612,7 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 95.09it/s]\n" + "100%|██████████| 1/1 [00:00<00:00, 85.33it/s]\n" ] } ], @@ -353650,7579 +353650,251 @@ "outputs": [ { "data": { - "application/vnd.plotly.v1+json": { - "config": { - "plotlyServerURL": "https://plot.ly" - }, - "data": [ - { - "hovertemplate": "%{text}: %{x};
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" + ] }, "metadata": {}, "output_type": "display_data" @@ -361235,15 +353907,8 @@ " mz_tol=10,\n", " plot_unmatched_peaks=False,\n", ")\n", - "fig.show()" + "fig.show('notebook')" ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] } ], "metadata": { From 3530d8a91228e376bb994ed725fa77767b3c3691 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sun, 18 Sep 2022 20:10:58 +0200 Subject: [PATCH 14/55] fig.show('svg') --- nbs/tutorial_DIANN_alphabase.ipynb | 272 +++-------------------------- 1 file changed, 27 insertions(+), 245 deletions(-) diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index 557faa5..7b937b9 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -29,9 +29,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:05:44> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_jgzn0tuf. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 825821802496\n", - "2022-09-18 20:05:44> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", - "2022-09-18 20:05:44> \n" + "2022-09-18 20:10:02> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_ot24k8fv. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 825802022912\n", + "2022-09-18 20:10:02> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", + "2022-09-18 20:10:02> \n" ] }, { @@ -45,7 +45,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:05:45> Use method 'warning' via param namespace \n" + "2022-09-18 20:10:02> Use method 'warning' via param namespace \n" ] }, { @@ -59,7 +59,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:05:45> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" + "2022-09-18 20:10:02> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" ] } ], @@ -80,10 +80,15 @@ "outputs": [], "source": [ "# path to the .raw folder or .hdf file\n", - "raw_file = '/Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.raw'\n", + "import os\n", + "raw_file = os.path.expanduser(\n", + " '~/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.raw'\n", + ")\n", "hdf = raw_file[:-3]+'tims.hdf'\n", "# path to the DIA-NN output folder\n", - "diann_tsv = '/Users/zengwenfeng/Workspace/Data/HLA_DIA/Umpire_tuned_RA957_A6801_all.tsv'" + "diann_tsv = os.path.expanduser(\n", + " '~/Workspace/Data/HLA_DIA/Umpire_tuned_RA957_A6801_all.tsv'\n", + ")" ] }, { @@ -95,9 +100,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:05:48> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-18 20:05:48> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-18 20:05:49> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" + "2022-09-18 20:10:06> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-18 20:10:06> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", + "2022-09-18 20:10:06> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" ] } ], @@ -353575,21 +353580,21 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:06:04> Predicting RT ...\n" + "2022-09-18 20:10:22> Predicting RT ...\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 1/1 [00:00<00:00, 65.84it/s]" + "100%|██████████| 1/1 [00:00<00:00, 68.26it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:06:04> Predicting mobility ...\n" + "2022-09-18 20:10:22> Predicting mobility ...\n" ] }, { @@ -353597,14 +353602,14 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 107.81it/s]" + "100%|██████████| 1/1 [00:00<00:00, 108.80it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:06:04> Predicting MS2 ...\n" + "2022-09-18 20:10:22> Predicting MS2 ...\n" ] }, { @@ -353612,7 +353617,7 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 85.33it/s]\n" + "100%|██████████| 1/1 [00:00<00:00, 63.49it/s]\n" ] } ], @@ -353650,129 +353655,18 @@ "outputs": [ { "data": { - "text/html": [ - " \n", - " " - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "
" - ] + "image/svg+xml": "60.460.660.86100.5M1M1.5Mb2+ (235.108)b3+ (398.171)b4+ (455.193)b5+ (602.261)b7+ (859.398)b8+ (956.451)b4++ (228.1)b7++ (430.203)b9++ (522.245)b10++ (557.764)b13++ (742.364)y9+ (1056.58)y8+ (927.537)y7+ (799.442)y6+ (702.389)y5+ (615.357)y4+ (544.32)y2+ (303.178)y13++ (747.889)y12++ (712.37)y11++ (630.838)y10++ (602.328)y8++ (464.272)y7++ (400.225)y3++ (216.122)_YAYGFEKPSAIQQR_,3+rtintensity" }, "metadata": {}, "output_type": "display_data" } ], "source": [ - "ms_viz.plot_elution_profile(\n", + "fig = ms_viz.plot_elution_profile(\n", " peptide_info, mz_tol=20, rt_tol=30,\n", " include_precursor=False,\n", - ").show('notebook')" + ")\n", + "fig.show('svg') # 'notebook' for interaction" ] }, { @@ -353782,119 +353676,7 @@ "outputs": [ { "data": { - "text/html": [ - " \n", - " " - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "
" - ] + "image/svg+xml": "2004006008001000−1M−0.5M00.5M1M1.5M2004006008001000−505_YAYGFEKPSAIQQR_,3+ PCC=0.978intensityppmb2+b3+b7+b9++y9+y8+y7+y6+y4+y2+y13++y12++y11++y8++y7++y5+y3+y1+y10++y9++YAYGFEKPSAIQQRb2b3b7b9y13y12y11y9y8y7y6y4y2" }, "metadata": {}, "output_type": "display_data" @@ -353907,7 +353689,7 @@ " mz_tol=10,\n", " plot_unmatched_peaks=False,\n", ")\n", - "fig.show('notebook')" + "fig.show('svg') # 'notebook' for interaction" ] } ], From 7a8297b8a6e386d6405ccc8407eb7e44e48e8a58 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sun, 18 Sep 2022 20:58:52 +0200 Subject: [PATCH 15/55] refine PCC calc --- alphaviz/contrib/ms_viz.py | 2 ++ alphaviz/contrib/peptdeep_utils.py | 1 + 2 files changed, 3 insertions(+) diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index d0b8471..902509e 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -179,6 +179,8 @@ def plot_mirror_ms2(self, if spec_df is None: spec_df = self.get_ms2_spec_df(peptide_info) + frag_df = frag_df[frag_df.mz_values>=spec_df.mz_values.min()-0.1] + plot_df, pcc, spc = match_ms2( spec_df=spec_df, frag_df=frag_df, mz_tol=mz_tol, diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 83a3b42..4495d3d 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -208,6 +208,7 @@ def match_ms2( """ frag_df = frag_df.copy() spec_df = spec_df.copy() + spec_df.sort_values('mz_values', inplace=True) tols = spec_df.mz_values.values*mz_tol*1e-6 if matching_mode == 'profile': matched_idxes = match_profile_mz( From cb10e3854f9c154a0775d7ab14f7642092f707bd Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Wed, 21 Sep 2022 10:36:47 +0200 Subject: [PATCH 16/55] minor changes --- alphaviz/contrib/ms_viz.py | 18 ++++++++++++++++-- alphaviz/contrib/peptdeep_utils.py | 29 +++++++++++++++++++---------- alphaviz/contrib/xic_plot.py | 7 ++++++- 3 files changed, 41 insertions(+), 13 deletions(-) diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index 902509e..3b8861a 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -18,6 +18,7 @@ ) class MS_Viz: + min_frag_mz:float = 200.0 def __init__(self, model_mgr:ModelManager, frag_types:list = ['b','y','b-modloss','y-modloss'], @@ -135,6 +136,11 @@ def plot_elution_profile(self, include_precursor=include_precursor ) + def _add_unmatched_df(self, plot_df, spec_df): + spec_df['ions'] = "-" + spec_df['fragment_indices'] = -1 + return pd.concat([spec_df, plot_df], ignore_index=True) + def plot_mirror_ms2(self, peptide_info:dict, frag_df:pd.DataFrame=None, @@ -179,15 +185,23 @@ def plot_mirror_ms2(self, if spec_df is None: spec_df = self.get_ms2_spec_df(peptide_info) - frag_df = frag_df[frag_df.mz_values>=spec_df.mz_values.min()-0.1] + frag_df = frag_df[ + frag_df.mz_values>=max( + spec_df.mz_values.min()-0.1, self.min_frag_mz + ) + ] plot_df, pcc, spc = match_ms2( spec_df=spec_df, frag_df=frag_df, mz_tol=mz_tol, matching_mode=matching_mode, - include_unmatched_peak=plot_unmatched_peaks, ) + if plot_unmatched_peaks: + plot_df = self._add_unmatched_df( + plot_df, spec_df + ) + if not title: title = f"{peptide_info['mod_seq_charge']} PCC={pcc:.3f}" diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 4495d3d..b9bb8ff 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -1,6 +1,7 @@ import torch import pandas as pd +import numpy as np from peptdeep.pretrained_models import ModelManager @@ -14,6 +15,8 @@ pearson_correlation, spearman_correlation ) +from alphatims.bruker import TimsTOF + def get_peptide_info_from_dfs( one_pept_df: Union[pd.DataFrame, pd.Series], fragment_mz_df: pd.DataFrame, @@ -183,11 +186,24 @@ def get_frag_df_from_peptide_info( ), ], axis=1).reset_index().rename(columns={'index':'ions'}) +def match_tims_ms2_for_tuning( + ms_data: TimsTOF, + psm_df: pd.DataFrame, + frag_mz_df: pd.DataFrame, + mz_tol: float=20.0, +): + frag_inten_df = pd.DataFrame( + np.zeros_like(frag_mz_df.values), + columns=frag_mz_df.columns + ) + + + def match_ms2( spec_df: pd.DataFrame, frag_df: pd.DataFrame, - mz_tol=50, matching_mode="centroid", - include_unmatched_peak:bool=True, + mz_tol=50, + matching_mode="centroid", )->Tuple[pd.DataFrame, float, float]: """ @@ -207,7 +223,6 @@ def match_ms2( float: Spearman correlation """ frag_df = frag_df.copy() - spec_df = spec_df.copy() spec_df.sort_values('mz_values', inplace=True) tols = spec_df.mz_values.values*mz_tol*1e-6 if matching_mode == 'profile': @@ -253,13 +268,7 @@ def match_ms2( -matched_intens.max()/frag_df.intensity_values.max() ) - if include_unmatched_peak: - spec_df['ions'] = "-" - spec_df['fragment_indices'] = -1 - df_list = [spec_df] - else: - df_list = [] - df_list.extend([matched_df,frag_df]) + df_list = [matched_df,frag_df] plot_df = pd.concat( df_list ).reset_index(drop=True) diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 2f9188d..24aced5 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -55,7 +55,7 @@ def plot(self, plotly Figure object return by `alphaviz.plotting.plot_elution_profile` """ - return plot_elution_profile( + fig = plot_elution_profile( ms_data, peptide_info=peptide_info, mass_dict={}, calculate_fragment_masses=False, colorscale_qualitative=self.colorscale_qualitative, @@ -67,3 +67,8 @@ def plot(self, theme_template=self.theme_template, include_precursor=include_precursor, ) + fig.add_vline( + peptide_info['rt']/60, line_dash="dash", + line_color="grey" + ) + return fig From 30414b28f978238c926516f84db3edbf2895521c Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sun, 25 Sep 2022 07:52:04 +0200 Subject: [PATCH 17/55] mDIa --- alphaviz/contrib/ms2_plot.py | 7 +- alphaviz/contrib/ms_viz.py | 58 +++++--- alphaviz/contrib/msplot_utils.py | 71 +++++++++- alphaviz/contrib/peptdeep_utils.py | 132 +++++++++--------- alphaviz/contrib/reader_utils.py | 5 + alphaviz/contrib/xic_plot.py | 214 ++++++++++++++++++++++++++--- alphaviz/plotting.py | 8 +- 7 files changed, 386 insertions(+), 109 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index cbecbf3..7feb8c0 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -116,9 +116,8 @@ def plot(self, plot_df, sequence, title, def _init_plot(self, title): self.fig = plotly.subplots.make_subplots( - rows=( - self.rows - ), cols=3, + rows=self.rows, + cols=3, shared_xaxes=True, specs=self.specs, vertical_spacing=self.vertical_spacing, @@ -362,7 +361,7 @@ def plot(self, d = ( plot_df.mz_values.max() - plot_df.mz_values.min() - ) * 2/8 + ) * 2/len(sequence) aa_x_positions = np.linspace( plot_df.mz_values.min()+d, plot_df.mz_values.max()-d, diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index 3b8861a..7923dde 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -18,7 +18,7 @@ ) class MS_Viz: - min_frag_mz:float = 200.0 + _min_frag_mz:float = 200.0 def __init__(self, model_mgr:ModelManager, frag_types:list = ['b','y','b-modloss','y-modloss'], @@ -38,12 +38,22 @@ def __init__(self, self.ms2_plot = MS2_Plot() self.xic_1d_plot = XIC_1D_Plot() + @property + def min_frag_mz(self): + return self._min_frag_mz + + @min_frag_mz.setter + def min_frag_mz(self, val): + self._min_frag_mz = val + self.xic_1d_plot.min_frag_mz = val + def load_ms_data(self, ms_file, dda:bool): self.ms_data = load_ms_data(ms_file, dda=dda) def load_psms(self, - psm_file, psm_type, - get_fragments=False, + psm_file:str, psm_type:str, + get_fragments:bool=False, + add_modification_mapping:dict=None, ): ( self.psm_df, self.fragment_mz_df, @@ -54,6 +64,7 @@ def load_psms(self, model_mgr=self.model_mgr, frag_types=self._frag_types, max_frag_charge=self._max_frag_charge, + add_modification_mapping=add_modification_mapping, ) def predict_one_peptide_info(self, @@ -87,7 +98,7 @@ def transfer_learn(self): ) def plot_elution_profile_heatmap(self, - peptide_info: dict, + peptide_info: pd.DataFrame, mz_tol: float = 50, rt_tol: float = 30, im_tol: float = 0.05, @@ -95,18 +106,19 @@ def plot_elution_profile_heatmap(self, raise NotImplementedError('TODO for timsTOF data') def plot_elution_profile(self, - peptide_info: dict, + peptide_info: pd.DataFrame, mz_tol: float = 50, rt_tol: float = 30, im_tol: float = 0.05, include_precursor:bool=True, + include_ms1:bool=True, )->go.Figure: """Based on `alphaviz.plotting.plot_elution_profile` Parameters ---------- - peptide_info : dict - alphaviz peptide_info dict, + peptide_info : pd.DataFrame + alphaviz peptide_info, see `self.predict_one_peptide`. mz_tol : float, optional @@ -133,7 +145,8 @@ def plot_elution_profile(self, mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, - include_precursor=include_precursor + include_precursor=include_precursor, + include_ms1=include_ms1, ) def _add_unmatched_df(self, plot_df, spec_df): @@ -142,7 +155,7 @@ def _add_unmatched_df(self, plot_df, spec_df): return pd.concat([spec_df, plot_df], ignore_index=True) def plot_mirror_ms2(self, - peptide_info:dict, + peptide_info:pd.DataFrame, frag_df:pd.DataFrame=None, spec_df:pd.DataFrame=None, title:str="", @@ -156,8 +169,8 @@ def plot_mirror_ms2(self, Parameters ---------- - peptide_info : dict - peptide_info dict in alphaviz format + peptide_info : pd.DataFrame + peptide_info in alphaviz format frag_df : pd.DataFrame, optional Fragment DF @@ -187,45 +200,50 @@ def plot_mirror_ms2(self, frag_df = frag_df[ frag_df.mz_values>=max( - spec_df.mz_values.min()-0.1, self.min_frag_mz + spec_df.mz_values.min()-0.1, self._min_frag_mz ) ] - plot_df, pcc, spc = match_ms2( spec_df=spec_df, frag_df=frag_df, mz_tol=mz_tol, matching_mode=matching_mode, ) + self.mirror_ms2_pcc = pcc + self.mirror_ms2_spc = spc + if plot_unmatched_peaks: plot_df = self._add_unmatched_df( plot_df, spec_df ) if not title: - title = f"{peptide_info['mod_seq_charge']} PCC={pcc:.3f}" + title = f"{peptide_info['mod_seq_charge'].values[0]} PCC={pcc:.3f}" plot_df = plot_df.query('intensity_values!=0') return self.ms2_plot.plot( plot_df, title=title, - sequence=peptide_info['sequence'], + sequence=peptide_info['sequence'].values[0], plot_unmatched_peaks=plot_unmatched_peaks, ) def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: im_slice = ( - slice(None) if peptide_info['im'] == 0 else - slice(peptide_info['im']-0.05,peptide_info['im']+0.05) + slice(None) if peptide_info['im'].values[0] == 0 else + slice(peptide_info['im'].values[0]-0.05,peptide_info['im']+0.05) + ) + rt_slice = slice( + peptide_info['rt'].values[0]-0.5, + peptide_info['rt'].values[0]+0.5 ) - rt_slice = slice(peptide_info['rt']-0.5,peptide_info['rt']+0.5) spec_df = self.ms_data[ rt_slice, im_slice ] return spec_df[ - (spec_df.quad_low_mz_values <= peptide_info['mz']) - &(spec_df.quad_high_mz_values >= peptide_info['mz']) + (spec_df.quad_low_mz_values <= peptide_info['precursor_mz'].values[0]) + &(spec_df.quad_high_mz_values >= peptide_info['precursor_mz'].values[0]) ].reset_index(drop=True) diff --git a/alphaviz/contrib/msplot_utils.py b/alphaviz/contrib/msplot_utils.py index 73a9c18..ee4151b 100644 --- a/alphaviz/contrib/msplot_utils.py +++ b/alphaviz/contrib/msplot_utils.py @@ -1,11 +1,11 @@ import os -import torch import plotly import pandas as pd import numpy as np import plotly.graph_objects as go +import plotly.express as px def _plot_scatter( fig:go.Figure, @@ -32,3 +32,72 @@ def _plot_scatter( ), row=row, col=col ) + + +def _plot_line( + raw_data, + selected_indices: np.ndarray, + label: str, + marker_color: str, + remove_zeros: bool = False, + trim: bool = True, +): + """Plot an XIC as a lineplot. + + Parameters + ---------- + timstof_data : alphatims.bruker.TimsTOF + An alphatims.bruker.TimsTOF data object. + selected_indices : np.ndarray + The raw indices of raw_data that are selected for this plot. + label : str + The label for the line plot. + remove_zeros : bool + If True, zeros are removed. Default: False. + trim : bool + If True, zeros on the left and right are trimmed. Default: True. + + Returns + ------- + go.Figure + the XIC line plot. + """ + axis_dict = { + "rt": "RT (min)", + "intensity": "Intensity", + } + x_axis_label = axis_dict["rt"] + # y_axis_label = axis_dict["intensity"] + labels = { + 'RT (min)': "rt_values", + } + x_dimension = labels[x_axis_label] + intensities = raw_data.bin_intensities(selected_indices, [x_dimension]) + x_ticks = raw_data.rt_values / 60 + + non_zeros = np.flatnonzero(intensities) + if len(non_zeros) == 0: + x_ticks = np.empty(0, dtype=x_ticks.dtype) + intensities = np.empty(0, dtype=intensities.dtype) + else: + if remove_zeros: + x_ticks = x_ticks[non_zeros] + intensities = intensities[non_zeros] + elif trim: + start = max(0, non_zeros[0] - 1) + end = non_zeros[-1] + 2 + x_ticks = x_ticks[start: end] + intensities = intensities[start: end] + + trace = go.Scatter( + x=x_ticks, + y=intensities, + mode='lines', + text=[f'{x_axis_label}'.format(i + 1) for i in range(len(x_ticks))], + hovertemplate='%{text}: %{x};
Intensity: %{y}', + name=label, + marker=marker_color, + legendgroup=label.split(' ')[0], + ) + return trace + diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index b9bb8ff..ceb3815 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -5,6 +5,9 @@ from peptdeep.pretrained_models import ModelManager +from alphabase.constants.modification import MOD_MASS +from alphabase.peptide.precursor import calc_precursor_mz + from typing import Union, Tuple from peptdeep.mass_spec.match import ( @@ -22,15 +25,16 @@ def get_peptide_info_from_dfs( fragment_mz_df: pd.DataFrame, fragment_intensity_df:pd.DataFrame, max_rt_in_seconds:float, -)->dict: +)->pd.DataFrame: """ Returns ------- - dict - peptide_info in alphaviz format + pd.DataFrame + peptide_info df in alphaviz format """ df = parse_one_pept_df(one_pept_df) + df = calc_precursor_mz(df) frag_mz_df = fragment_mz_df.iloc[ df.frag_start_idx.values[0]:df.frag_end_idx.values[0],: ].reset_index(drop=True) @@ -38,40 +42,34 @@ def get_peptide_info_from_dfs( df.frag_start_idx.values[0]:df.frag_end_idx.values[0],: ].reset_index(drop=True) - peptide_info = dict( - sequence = one_pept_df.sequence.values[0], - mods = one_pept_df.mods.values[0], - mod_sites = one_pept_df.mod_sites.values[0], - charge = one_pept_df.charge.values[0], - ) - - peptide_info['mod_seq'] = get_mod_seq(**peptide_info) - peptide_info['mod_seq_charge'] = ( - peptide_info['mod_seq'] + ',' + - str(peptide_info['charge']) + '+' - ) + df['mod_seq'] = [get_mod_seq( + df['sequence'].values[0], + df['mods'].values[0], + df['mod_sites'].values[0], + )] + df['mod_seq_charge'] = df['mod_seq'].str.cat(','+df['charge'].astype('U')) - peptide_info["mz"] = df.precursor_mz.values[0] - peptide_info["rt_pred"] = df.rt_pred.values[0]*max_rt_in_seconds - peptide_info["rt_norm_pred"] = df.rt_norm_pred.values[0] - peptide_info["mobility_pred"] = df.mobility_pred.values[0] + df["rt_pred"] *= max_rt_in_seconds if 'rt' in df.columns: - peptide_info['rt_detected'] = df.rt.values[0]*60 - peptide_info['rt'] = peptide_info['rt_detected'] + df['rt_detected'] = df.rt*60 + df['rt'] = df['rt_detected'] else: - peptide_info['rt'] = peptide_info['rt_pred'] + df['rt'] = df['rt_pred'] if 'mobility' in df.columns: - peptide_info['mobility_detected'] = df.mobility.values[0] - peptide_info['im'] = peptide_info['mobility_detected'] + df['mobility_detected'] = df.mobility + df['im'] = df['mobility_detected'] else: - peptide_info['im'] = peptide_info['mobility_pred'] - - nAA = len(peptide_info["sequence"]) - frags = {} - intens = {} - frag_nums = {} - frag_indices = {} + df['im'] = df['mobility_pred'] + + nAA = df["nAA"].values[0] + charged_frag_types = [] + frag_types = [] + frag_charges = [] + frags = [] + intens = [] + frag_nums = [] + frag_indices = [] for column in frag_mz_df.columns.values: for i,(mz,inten) in enumerate(zip( frag_mz_df[column].values,frag_inten_df[column].values @@ -79,26 +77,32 @@ def get_peptide_info_from_dfs( if mz < 10: continue frag_num = _get_frag_num(column, i, nAA) frag_type, charge = column.split('_z') - frag_type = ( + charged_frag_type = ( frag_type[0] + str(frag_num) + frag_type[1:] + '+'*int(charge) ) - frags[frag_type] = mz - intens[frag_type] = inten - frag_nums[frag_type] = frag_num - frag_indices[frag_type] = i - peptide_info['fragment_mzs'] = frags - peptide_info['fragment_intensities'] = intens - peptide_info['fragment_numbers'] = frag_nums - peptide_info['fragment_indices'] = frag_indices - peptide_info['fragments'] = peptide_info['fragment_mzs'] - return peptide_info + charged_frag_types.append(charged_frag_type) + frag_types.append(frag_type) + frag_charges.append(charge) + frags.append(mz) + intens.append(inten) + frag_nums.append(frag_num) + frag_indices.append(i) + df = pd.concat([df]*len(frag_types),ignore_index=True) + df['frag_type'] = frag_types + df['frag_charge'] = frag_charges + df['ion'] = charged_frag_types + df['frag_mz'] = frags + df['frag_intensity'] = intens + df['frag_number'] = frag_nums + df['frag_index'] = frag_indices + return df def predict_one_peptide( model_mgr:ModelManager, one_pept_df:Union[pd.DataFrame, pd.Series], max_rt_in_seconds -)->dict: +)->pd.DataFrame: """Predict RT/Mobility/MS2 for one peptide (df) Parameters @@ -112,11 +116,10 @@ def predict_one_peptide( Returns ------- - dict + pd.DataFrame peptide_info in alphaviz format """ df = parse_one_pept_df(one_pept_df) - predict_dict = model_mgr.predict_all( df, predict_items=['mobility','rt','ms2'], multiprocessing=False @@ -151,10 +154,16 @@ def _get_frag_num(frag_type, idx, nAA): frag_num = nAA-idx-1 return frag_num -def get_mod_seq(sequence, mods, mod_sites, **kwargs): +def get_mod_seq(sequence, mods, mod_sites, mod_as_mass=True, **kwargs): seq = '_'+sequence+'_' if len(mods) == 0: return seq mods = mods.split(';') + if mod_as_mass: + mods = [int(MOD_MASS[mod]) for mod in mods] + mods = [ + '+'+str(mod) if mod > 0 else str(mod) + for mod in mods + ] mod_sites = [int(i) for i in mod_sites.split(';')] mod_sites = [i if i>=0 else len(seq)-1 for i in mod_sites] mods = list(zip(mod_sites, mods)) @@ -165,26 +174,19 @@ def get_mod_seq(sequence, mods, mod_sites, **kwargs): return seq def get_frag_df_from_peptide_info( - peptide_info + peptide_info:pd.DataFrame )->pd.DataFrame: - return pd.concat([ - pd.DataFrame().from_dict( - peptide_info['fragment_intensities'], orient='index', - columns=['intensity_values'] - ), - pd.DataFrame().from_dict( - peptide_info['fragment_mzs'], orient='index', - columns=['mz_values'] - ), - pd.DataFrame().from_dict( - peptide_info['fragment_numbers'], orient='index', - columns=['fragment_numbers'] - ), - pd.DataFrame().from_dict( - peptide_info['fragment_indices'], orient='index', - columns=['fragment_indices'] - ), - ], axis=1).reset_index().rename(columns={'index':'ions'}) + return peptide_info[ + ['frag_intensity', 'frag_mz', + 'frag_number', 'frag_index', + 'ion'] + ].rename(columns={ + 'frag_intensity':'intensity_values', + 'frag_mz':'mz_values', + 'frag_number':'fragment_numbers', + 'frag_index':'fragment_indices', + 'ion':'ions', + }) def match_tims_ms2_for_tuning( ms_data: TimsTOF, diff --git a/alphaviz/contrib/reader_utils.py b/alphaviz/contrib/reader_utils.py index 38dd0df..2f1c051 100644 --- a/alphaviz/contrib/reader_utils.py +++ b/alphaviz/contrib/reader_utils.py @@ -54,6 +54,7 @@ def load_psms( model_mgr:ModelManager=None, frag_types:list = ['b','y'], max_frag_charge:int = 2, + add_modification_mapping:dict=None, )->Tuple[ pd.DataFrame, pd.DataFrame, pd.DataFrame @@ -97,6 +98,10 @@ def load_psms( if not get_fragments: reader = psm_reader_provider.get_reader(psm_type) _add_alphabase_mods(reader) + if reader.add_modification_mapping: + reader.add_modification_mapping( + add_modification_mapping + ) reader.import_file(psm_file) return ( reader.psm_df, pd.DataFrame(), pd.DataFrame() diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 24aced5..7227edb 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -6,12 +6,12 @@ import numpy as np import plotly.graph_objects as go +import plotly.express as px from alphatims.bruker import TimsTOF -from alphaviz.plotting import ( - plot_elution_profile, - plot_elution_profile_heatmap, +from alphaviz.contrib.msplot_utils import ( + _plot_line ) class XIC_1D_Plot(): @@ -21,21 +21,24 @@ class XIC_1D_Plot(): colorscale_qualitative="Alphabet" colorscale_sequential="Viridis" theme_template='plotly_white' + min_frag_mz = 200 + remove_zeros = True def plot(self, ms_data:TimsTOF, - peptide_info: dict, + peptide_info: pd.DataFrame, mz_tol: float = 50, rt_tol: float = 30, im_tol: float = 0.05, include_precursor:bool=True, + include_ms1:bool=True, )->go.Figure: """Based on `alphaviz.plotting.plot_elution_profile` Parameters ---------- - peptide_info : dict - alphaviz peptide_info dict + peptide_info : pd.DataFrame + alphaviz peptide_info df mz_tol : float, optional in ppm, by default 50 @@ -55,20 +58,197 @@ def plot(self, plotly Figure object return by `alphaviz.plotting.plot_elution_profile` """ - fig = plot_elution_profile( - ms_data, peptide_info=peptide_info, - mass_dict={}, calculate_fragment_masses=False, - colorscale_qualitative=self.colorscale_qualitative, - colorscale_sequential=self.colorscale_sequential, + return self.plot_elution_profiles( + ms_data, peptide_info_list=peptide_info, mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, - title=peptide_info['mod_seq_charge'], - height=self.plot_height, - hovermode=self.hovermode, - theme_template=self.theme_template, include_precursor=include_precursor, + include_ms1=include_ms1, ) + + def _add_elution_profile(self, + fig:go.Figure, + row:int, col:int, + raw_data, + peptide_info: pd.DataFrame, + mz_tol: float = 50, + rt_tol: float = 30, + im_tol: float = 0.05, + include_precursor:bool = True, + include_ms1:bool = True, + ): + """Plot an elution profile plot for the specified precursor and all + his identified fragments. + + Parameters + ---------- + raw_data : alphatims.bruker.TimsTOF + An alphatims.bruker.TimsTOF data object. + + peptide_info : pd.DataFrame + Peptide information including sequence, fragment patterns, rt, + and im values. + + mz_tol: float + The mz tolerance value. Default: 50 ppm. + + rt_tol: float + The rt tolerance value. Default: 30 ppm. + + im_tol: float + The im tolerance value. Default: 0.05 ppm. + + Returns + ------- + a Plotly line plot + The elution profile plot in retention time dimension for the specified peptide and all his fragments. + """ + + # slice the data using the rt_tol, im_tol and mz_tol values + rt_slice = slice( + peptide_info['rt'].values[0] - rt_tol, + peptide_info['rt'].values[0] + rt_tol + ) + im_slice = slice( + peptide_info['im'].values[0] - im_tol, + peptide_info['im'].values[0] + im_tol + ) + prec_mz_slice = slice( + peptide_info['precursor_mz'].values[0] / (1 + mz_tol / 10**6), + peptide_info['precursor_mz'].values[0] * (1 + mz_tol / 10**6) + ) + + if len(peptide_info) + 2 <= len( + getattr(px.colors.qualitative, self.colorscale_qualitative) + ): + colors_set = getattr( + px.colors.qualitative, self.colorscale_qualitative + ) + else: + colors_set = px.colors.sample_colorscale( + self.colorscale_sequential, + samplepoints=len(peptide_info) + 2 + ) + + def _add_trace( + indices, label, marker_color + ): + if len(indices) == 0: return + fig.add_trace( + _plot_line( + raw_data, + indices, + remove_zeros=self.remove_zeros, + # label=f"precursor ({round(peptide_info['mz'], 3)})", + label=label, + marker_color=marker_color, + ), + row=row, col=col, + ) + # create an elution profile for the precursor in ms1 + if include_ms1 and include_precursor: + precursor_indices = raw_data[ + rt_slice, + im_slice, + 0, + prec_mz_slice, + 'raw' + ] + _add_trace( + precursor_indices, + label=f'MS1 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', + marker_color=dict(color=colors_set[0]) + ) + # create elution profiles for all fragments + if include_precursor: + m0_indices = raw_data[ + rt_slice, + im_slice, + prec_mz_slice, + prec_mz_slice, + 'raw' + ] + _add_trace( + m0_indices, + label=f'MS2 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', + marker_color=dict(color=colors_set[1]) + ) + for ind, (frag, frag_mz) in enumerate( + peptide_info[['ion','frag_mz']].values + ): + frag_mz = float(frag_mz) + if frag_mz < self.min_frag_mz: continue + fragment_data_indices = raw_data[ + rt_slice, + im_slice, + prec_mz_slice, + slice(frag_mz / (1 + mz_tol / 10**6), frag_mz * (1 + mz_tol / 10**6)), + 'raw' + ] + _add_trace( + fragment_data_indices, + label=f"{frag} ({frag_mz:.3f})", + marker_color=dict(color=colors_set[ind+2]) + ) + fig.add_vline( - peptide_info['rt']/60, line_dash="dash", - line_color="grey" + peptide_info['rt'].values[0]/60, line_dash="dash", + line_color="grey", row=row, col=col, ) return fig + + def plot_elution_profiles(self, + raw_data, + peptide_info_list: pd.DataFrame, + mz_tol: float = 50, + rt_tol: float = 30, + im_tol: float = 0.05, + include_precursor:bool = True, + include_ms1:bool = True, + ): + if isinstance(peptide_info_list, pd.DataFrame): + peptide_info_list = [peptide_info_list] + + fig = plotly.subplots.make_subplots( + rows=len(peptide_info_list), + cols=1, + shared_xaxes=True, + x_title='RT (min)', + y_title='Intensity', + vertical_spacing=0.2/len(peptide_info_list), + subplot_titles=[ + _['mod_seq_charge'].values[0] for _ in peptide_info_list + ] + ) + + for i,peptide_info in enumerate(peptide_info_list): + self._add_elution_profile( + fig, row=i+1,col=1, + raw_data=raw_data, + peptide_info=peptide_info, + mz_tol=mz_tol, rt_tol=rt_tol, + im_tol=im_tol, + include_precursor=include_precursor, + include_ms1=include_ms1, + ) + + fig.update_layout( + # legend=dict( + # orientation='h', + # yanchor='top', + # y=-0.2, + # xanchor='right', + # x=0.95, + # font=dict( + # # family="Courier", + # size=11, + # color='black' + # ), + # ), + template=self.theme_template, + # width=width, + height=self.plot_height, + hovermode=self.hovermode, + showlegend=True, + ) + return fig + diff --git a/alphaviz/plotting.py b/alphaviz/plotting.py index fe3919b..6f478a6 100644 --- a/alphaviz/plotting.py +++ b/alphaviz/plotting.py @@ -1307,6 +1307,8 @@ def plot_elution_profile( hovermode:str = 'x unified', theme_template:str = 'plotly_white', include_precursor:bool = True, + include_ms1:bool = True, + row:int=None, col:int=None, ): """Plot an elution profile plot for the specified precursor and all his identified fragments. @@ -1385,7 +1387,8 @@ def plot_elution_profile( # label=f"precursor ({round(peptide_info['mz'], 3)})", label='precursor', marker_color=dict(color=colors_set[0]) - ) + ), + row=row, col=col ) # create elution profiles for all fragments for ind, (frag, frag_mz) in enumerate(peptide_info['fragments'].items()): @@ -1404,7 +1407,8 @@ def plot_elution_profile( remove_zeros=True, label=f"{frag} ({round(frag_mz, 3)})", marker_color=dict(color=colors_set[ind+1]) - ) + ), + row=row, col=col ) fig.update_layout( From c7d111da9cf3ca6d2f2a05b8e8e082abb3b5c1a7 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Mon, 26 Sep 2022 22:04:19 +0200 Subject: [PATCH 18/55] integrated alpharaw --- alphaviz/contrib/ms2_plot.py | 5 ++-- alphaviz/contrib/ms_viz.py | 45 +++++++++++++++++++++--------- alphaviz/contrib/peptdeep_utils.py | 29 ++++++++++--------- alphaviz/contrib/reader_utils.py | 33 ++++------------------ 4 files changed, 57 insertions(+), 55 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index 7feb8c0..c49da7d 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -284,6 +284,7 @@ def _plot_frag_annotations(self, plot_df): for mz, inten, ion in df[ ['mz_values','intensity_values','ions'] ].values: + ion = ion.replace('_modloss','-mod') self.fig.add_annotation( x=mz, y=inten+yshift, text=ion, @@ -293,18 +294,18 @@ def _plot_frag_annotations(self, plot_df): col=self.col, ) - neg_ay = max_inten*0.3 pred_df = plot_df.query('intensity_values<0') pred_df = pred_df[~pred_df.ions.isin(set(df.ions))] for mz, inten, ion in pred_df[ ['mz_values','intensity_values','ions'] ].values: + ion = ion.replace('_modloss','-mod') self.fig.add_annotation( x=mz, y=inten-yshift, text=ion, textangle=-90, font_size=10, - ay=inten-yshift-neg_ay, + ay=inten-yshift-max_inten*(0.28+len(ion)/60), ayref=f'y{self.row}', yref=f'y{self.row}', row=self.row, diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index 7923dde..fd6b525 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -8,9 +8,11 @@ from peptdeep.pretrained_models import ModelManager +from alpharaw.match.psm_match_alphatims import PepSpecMatch_AlphaTims + from .ms2_plot import MS2_Plot from .xic_plot import XIC_1D_Plot -from .reader_utils import load_ms_data, load_psms +from .reader_utils import load_psms from .peptdeep_utils import ( match_ms2, get_frag_df_from_peptide_info, @@ -24,7 +26,9 @@ def __init__(self, frag_types:list = ['b','y','b-modloss','y-modloss'], ): self.model_mgr = model_mgr - self.ms_data = None + self.tims_data = None + self.pep_spec_match = None + self.psm_df = pd.DataFrame() self.fragment_mz_df = pd.DataFrame() self.fragment_intensity_df = pd.DataFrame() @@ -35,6 +39,8 @@ def __init__(self, self._frag_types, self._max_frag_charge ) + self.prediction_mode=False + self.ms2_plot = MS2_Plot() self.xic_1d_plot = XIC_1D_Plot() @@ -47,8 +53,17 @@ def min_frag_mz(self, val): self._min_frag_mz = val self.xic_1d_plot.min_frag_mz = val - def load_ms_data(self, ms_file, dda:bool): - self.ms_data = load_ms_data(ms_file, dda=dda) + def load_ms_data(self, ms_file, ms_file_type, dda:bool): + self.tims_match = PepSpecMatch_AlphaTims( + self.charged_frag_types, centroid_mode=True, + ) + self.tims_match.load_ms_data(ms_file, ms_file_type, dda) + self.tims_data = self.tims_match.tims_data + + def add_rt_im_columns_to_psm_df_if_missing(self): + self.psm_df = self.tims_match._add_missing_columns_to_psm_df( + self.psm_df + ) def load_psms(self, psm_file:str, psm_type:str, @@ -69,20 +84,21 @@ def load_psms(self, def predict_one_peptide_info(self, one_pept_df:pd.DataFrame - )->dict: + )->pd.DataFrame: return predict_one_peptide( self.model_mgr, one_pept_df, - self.ms_data.rt_max_value + self.tims_data.rt_max_value, + self.prediction_mode, ) def extract_one_peptide_info(self, one_pept_df:pd.DataFrame, - )->dict: + )->pd.DataFrame: return get_peptide_info_from_dfs( one_pept_df, self.fragment_mz_df, self.fragment_intensity_df, - self.ms_data.rt_max_value, + self.tims_data.rt_max_value, ) def transfer_learn(self): @@ -140,7 +156,7 @@ def plot_elution_profile(self, `alphaviz.plotting.plot_elution_profile` """ return self.xic_1d_plot.plot( - self.ms_data, + self.tims_data, peptide_info=peptide_info, mz_tol=mz_tol, rt_tol=rt_tol, @@ -232,14 +248,17 @@ def plot_mirror_ms2(self, def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: im_slice = ( slice(None) if peptide_info['im'].values[0] == 0 else - slice(peptide_info['im'].values[0]-0.05,peptide_info['im']+0.05) + slice( + peptide_info['im'].values[0]-0.05, + peptide_info['im'].values[0]+0.05 + ) ) rt_slice = slice( - peptide_info['rt'].values[0]-0.5, - peptide_info['rt'].values[0]+0.5 + peptide_info['rt_sec'].values[0]-0.5, + peptide_info['rt_sec'].values[0]+0.5 ) - spec_df = self.ms_data[ + spec_df = self.tims_data[ rt_slice, im_slice ] return spec_df[ diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index ceb3815..c822ef9 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -25,6 +25,7 @@ def get_peptide_info_from_dfs( fragment_mz_df: pd.DataFrame, fragment_intensity_df:pd.DataFrame, max_rt_in_seconds:float, + use_predicted_values:bool=False, )->pd.DataFrame: """ @@ -50,17 +51,17 @@ def get_peptide_info_from_dfs( df['mod_seq_charge'] = df['mod_seq'].str.cat(','+df['charge'].astype('U')) df["rt_pred"] *= max_rt_in_seconds - if 'rt' in df.columns: - df['rt_detected'] = df.rt*60 - df['rt'] = df['rt_detected'] - else: - df['rt'] = df['rt_pred'] - - if 'mobility' in df.columns: - df['mobility_detected'] = df.mobility - df['im'] = df['mobility_detected'] - else: + + if use_predicted_values: + df['rt_sec'] = df['rt_pred'] df['im'] = df['mobility_pred'] + else: + df['rt_sec'] = df.rt*60 + if 'mobility' in df.columns: + df['im'] = df.mobility + else: + df['im'] = 0 + nAA = df["nAA"].values[0] charged_frag_types = [] @@ -101,7 +102,8 @@ def get_peptide_info_from_dfs( def predict_one_peptide( model_mgr:ModelManager, one_pept_df:Union[pd.DataFrame, pd.Series], - max_rt_in_seconds + max_rt_in_seconds, + use_predicted_values:bool=False, )->pd.DataFrame: """Predict RT/Mobility/MS2 for one peptide (df) @@ -129,7 +131,8 @@ def predict_one_peptide( predict_dict["precursor_df"], predict_dict['fragment_mz_df'], predict_dict['fragment_intensity_df'], - max_rt_in_seconds + max_rt_in_seconds, + use_predicted_values ) def parse_one_pept_df( @@ -159,7 +162,7 @@ def get_mod_seq(sequence, mods, mod_sites, mod_as_mass=True, **kwargs): if len(mods) == 0: return seq mods = mods.split(';') if mod_as_mass: - mods = [int(MOD_MASS[mod]) for mod in mods] + mods = [round(MOD_MASS[mod]) for mod in mods] mods = [ '+'+str(mod) if mod > 0 else str(mod) for mod in mods diff --git a/alphaviz/contrib/reader_utils.py b/alphaviz/contrib/reader_utils.py index 2f1c051..0ac553f 100644 --- a/alphaviz/contrib/reader_utils.py +++ b/alphaviz/contrib/reader_utils.py @@ -11,10 +11,12 @@ create_fragment_mz_dataframe ) -from alphatims.bruker import TimsTOF -from alpharaw.thermo import ThermoRawData -from alpharaw.sciex import SciexWiffData -from alpharaw.wrappers.alphatims_wrapper import AlphaTimsWrapper +import alpharaw.thermo +import alpharaw.sciex +import alpharaw.wrappers.alphatims_wrapper +import alpharaw.legacy_msdata.mgf + +from alpharaw.ms_data_base import ms_reader_provider from peptdeep.psm_frag_reader.library_frag_reader import ( SpectronautMSMSReader @@ -24,29 +26,6 @@ ) from peptdeep.pretrained_models import ModelManager -def load_ms_data( - ms_file, dda=False -): - if not os.path.isfile(ms_file): - return None - elif ms_file.lower().endswith('.hdf'): - return TimsTOF(ms_file) - elif ms_file.lower().endswith('.d'): - return TimsTOF(ms_file) - elif ms_file.lower().endswith('.raw'): - raw_data = ThermoRawData(centroided=True) - raw_data.import_raw(ms_file) - return AlphaTimsWrapper(raw_data, dda=dda) - elif ( - ms_file.lower().endswith('.wiff') or - ms_file.lower().endswith('.wiff2') - ): - raw_data = SciexWiffData(centroided=False) - raw_data.import_raw(ms_file) - return AlphaTimsWrapper(raw_data, dda=dda) - else: - return None - def load_psms( psm_file:str, psm_type:str, From 1fea08efa07e03f6bb7f0b0e7dc17e0f0ead7881 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Wed, 28 Sep 2022 19:59:43 +0200 Subject: [PATCH 19/55] mDIA support --- alphaviz/contrib/ms2_plot.py | 4 +-- alphaviz/contrib/ms_viz.py | 3 ++ alphaviz/contrib/msplot_utils.py | 10 +++--- alphaviz/contrib/peptdeep_utils.py | 55 ++++++++++++++++++++++++++++-- alphaviz/contrib/xic_plot.py | 6 ++-- 5 files changed, 65 insertions(+), 13 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index c49da7d..67e45fb 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -284,7 +284,7 @@ def _plot_frag_annotations(self, plot_df): for mz, inten, ion in df[ ['mz_values','intensity_values','ions'] ].values: - ion = ion.replace('_modloss','-mod') + ion = ion.replace('modloss','ModNL') self.fig.add_annotation( x=mz, y=inten+yshift, text=ion, @@ -299,7 +299,7 @@ def _plot_frag_annotations(self, plot_df): for mz, inten, ion in pred_df[ ['mz_values','intensity_values','ions'] ].values: - ion = ion.replace('_modloss','-mod') + ion = ion.replace('modloss','ModNL') self.fig.add_annotation( x=mz, y=inten-yshift, text=ion, diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index fd6b525..a9ef38a 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -21,6 +21,8 @@ class MS_Viz: _min_frag_mz:float = 200.0 + _labeled_sites = ['K','N-term'] + remove_unlabeled_fragments = False def __init__(self, model_mgr:ModelManager, frag_types:list = ['b','y','b-modloss','y-modloss'], @@ -89,6 +91,7 @@ def predict_one_peptide_info(self, self.model_mgr, one_pept_df, self.tims_data.rt_max_value, self.prediction_mode, + self._labeled_sites if self.remove_unlabeled_fragments else None ) def extract_one_peptide_info(self, diff --git a/alphaviz/contrib/msplot_utils.py b/alphaviz/contrib/msplot_utils.py index ee4151b..8d2a683 100644 --- a/alphaviz/contrib/msplot_utils.py +++ b/alphaviz/contrib/msplot_utils.py @@ -35,7 +35,7 @@ def _plot_scatter( def _plot_line( - raw_data, + tims_data, selected_indices: np.ndarray, label: str, marker_color: str, @@ -46,10 +46,10 @@ def _plot_line( Parameters ---------- - timstof_data : alphatims.bruker.TimsTOF + tims_data : alphatims.bruker.TimsTOF An alphatims.bruker.TimsTOF data object. selected_indices : np.ndarray - The raw indices of raw_data that are selected for this plot. + The raw indices of tims_data that are selected for this plot. label : str The label for the line plot. remove_zeros : bool @@ -72,8 +72,8 @@ def _plot_line( 'RT (min)': "rt_values", } x_dimension = labels[x_axis_label] - intensities = raw_data.bin_intensities(selected_indices, [x_dimension]) - x_ticks = raw_data.rt_values / 60 + intensities = tims_data.bin_intensities(selected_indices, [x_dimension]) + x_ticks = tims_data.rt_values / 60 non_zeros = np.flatnonzero(intensities) if len(non_zeros) == 0: diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index c822ef9..97eadd0 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -20,6 +20,41 @@ from alphatims.bruker import TimsTOF +def _get_abc_ion_mask(sequence, labeled_sites): + mask = np.zeros(len(sequence)-1) + for i,aa in enumerate(sequence[:-1]): + if aa in labeled_sites: break + mask[i] = 0 + return mask + +def _get_xyz_ion_mask(sequence, labeled_sites): + mask = np.zeros(len(sequence)-1) + for i,aa in enumerate(sequence[:0:-1]): + if aa in labeled_sites: break + mask[len(sequence)-i-2] = 0 + return mask + +def get_unlabeled_fragment_mask( + sequence:str, + fragment_df:pd.DataFrame, + labeled_sites:list, +): + masks = np.ones_like(fragment_df.values) + if 'N-term' in labeled_sites: pass + else: + abc_mask = _get_abc_ion_mask(sequence, labeled_sites) + for i,ion_type in enumerate(fragment_df.columns): + if ion_type[0] in 'abc': + masks[:,i] = abc_mask + if 'C-term' in labeled_sites: pass + else: + xyz_mask = _get_xyz_ion_mask(sequence, labeled_sites) + for i,ion_type in enumerate(fragment_df.columns): + if ion_type[0] in 'xyz': + masks[:,i] = xyz_mask + return masks + + def get_peptide_info_from_dfs( one_pept_df: Union[pd.DataFrame, pd.Series], fragment_mz_df: pd.DataFrame, @@ -104,6 +139,7 @@ def predict_one_peptide( one_pept_df:Union[pd.DataFrame, pd.Series], max_rt_in_seconds, use_predicted_values:bool=False, + labeled_sites:list = None, )->pd.DataFrame: """Predict RT/Mobility/MS2 for one peptide (df) @@ -127,10 +163,23 @@ def predict_one_peptide( multiprocessing=False ) + precursor_df = predict_dict["precursor_df"] + frag_mz_df = predict_dict['fragment_mz_df'] + frag_inten_df = predict_dict['fragment_intensity_df'] + + if labeled_sites: + masks = get_unlabeled_fragment_mask( + precursor_df.sequence.values[0], + frag_mz_df, labeled_sites + ) + + frag_mz_df.values[:] = frag_mz_df.values*masks + frag_inten_df.values[:] = frag_inten_df.values*masks + return get_peptide_info_from_dfs( - predict_dict["precursor_df"], - predict_dict['fragment_mz_df'], - predict_dict['fragment_intensity_df'], + precursor_df, + frag_mz_df, + frag_inten_df, max_rt_in_seconds, use_predicted_values ) diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 7227edb..d38d1de 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -105,8 +105,8 @@ def _add_elution_profile(self, # slice the data using the rt_tol, im_tol and mz_tol values rt_slice = slice( - peptide_info['rt'].values[0] - rt_tol, - peptide_info['rt'].values[0] + rt_tol + peptide_info['rt_sec'].values[0] - rt_tol, + peptide_info['rt_sec'].values[0] + rt_tol ) im_slice = slice( peptide_info['im'].values[0] - im_tol, @@ -191,7 +191,7 @@ def _add_trace( ) fig.add_vline( - peptide_info['rt'].values[0]/60, line_dash="dash", + peptide_info['rt_sec'].values[0]/60, line_dash="dash", line_color="grey", row=row, col=col, ) return fig From 9fdc56450927903ab1339d92dbe15cdbbe373372 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Wed, 28 Sep 2022 22:58:10 +0200 Subject: [PATCH 20/55] pcc --- alphaviz/contrib/ms_viz.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index a9ef38a..b0c1b00 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -228,8 +228,8 @@ def plot_mirror_ms2(self, matching_mode=matching_mode, ) - self.mirror_ms2_pcc = pcc - self.mirror_ms2_spc = spc + peptide_info['pcc'] = pcc + peptide_info['spc'] = spc if plot_unmatched_peaks: plot_df = self._add_unmatched_df( From eb528bcdda0a8e5d47ca89752487bc7e919fda99 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Fri, 30 Sep 2022 21:59:18 +0200 Subject: [PATCH 21/55] minor update --- alphaviz/contrib/ms2_plot.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index 67e45fb..8398439 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -284,7 +284,7 @@ def _plot_frag_annotations(self, plot_df): for mz, inten, ion in df[ ['mz_values','intensity_values','ions'] ].values: - ion = ion.replace('modloss','ModNL') + ion = ion.lower().replace('modloss','modnl') self.fig.add_annotation( x=mz, y=inten+yshift, text=ion, @@ -299,7 +299,7 @@ def _plot_frag_annotations(self, plot_df): for mz, inten, ion in pred_df[ ['mz_values','intensity_values','ions'] ].values: - ion = ion.replace('modloss','ModNL') + ion = ion.lower().replace('modloss','modnl') self.fig.add_annotation( x=mz, y=inten-yshift, text=ion, From 74b6798ca3eae45bb9afd439a8093c5dea5562e6 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Fri, 30 Sep 2022 22:33:17 +0200 Subject: [PATCH 22/55] view_dim=rt or im --- alphaviz/contrib/msplot_utils.py | 17 +++++++++++------ alphaviz/contrib/xic_plot.py | 2 ++ 2 files changed, 13 insertions(+), 6 deletions(-) diff --git a/alphaviz/contrib/msplot_utils.py b/alphaviz/contrib/msplot_utils.py index 8d2a683..5d74e15 100644 --- a/alphaviz/contrib/msplot_utils.py +++ b/alphaviz/contrib/msplot_utils.py @@ -7,6 +7,8 @@ import plotly.graph_objects as go import plotly.express as px +from alphatims.bruker import TimsTOF + def _plot_scatter( fig:go.Figure, x_values, y_values, @@ -35,12 +37,13 @@ def _plot_scatter( def _plot_line( - tims_data, + tims_data:TimsTOF, selected_indices: np.ndarray, label: str, marker_color: str, remove_zeros: bool = False, trim: bool = True, + view_dim: str='rt' # or 'im' ): """Plot an XIC as a lineplot. @@ -64,14 +67,16 @@ def _plot_line( """ axis_dict = { "rt": "RT (min)", - "intensity": "Intensity", + "im": "Ion Mobility", } - x_axis_label = axis_dict["rt"] - # y_axis_label = axis_dict["intensity"] labels = { - 'RT (min)': "rt_values", + 'rt': "rt_values", + 'im': "mobility_values" } - x_dimension = labels[x_axis_label] + + x_axis_label = axis_dict[view_dim] + x_dimension = labels[view_dim] + intensities = tims_data.bin_intensities(selected_indices, [x_dimension]) x_ticks = tims_data.rt_values / 60 diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index d38d1de..1283343 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -23,6 +23,7 @@ class XIC_1D_Plot(): theme_template='plotly_white' min_frag_mz = 200 remove_zeros = True + view_dim = 'rt' # or 'im' def plot(self, ms_data:TimsTOF, @@ -141,6 +142,7 @@ def _add_trace( # label=f"precursor ({round(peptide_info['mz'], 3)})", label=label, marker_color=marker_color, + view_dim=self.view_dim, ), row=row, col=col, ) From c441c1f750fc6e702db6743bf9040849c842b19d Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sat, 1 Oct 2022 11:23:34 +0200 Subject: [PATCH 23/55] add zeros --- alphaviz/contrib/msplot_utils.py | 82 ++++++++++++++++++++++--- alphaviz/contrib/xic_plot.py | 102 ++++++++++++++++++++----------- 2 files changed, 140 insertions(+), 44 deletions(-) diff --git a/alphaviz/contrib/msplot_utils.py b/alphaviz/contrib/msplot_utils.py index 5d74e15..9a9a8b9 100644 --- a/alphaviz/contrib/msplot_utils.py +++ b/alphaviz/contrib/msplot_utils.py @@ -35,8 +35,7 @@ def _plot_scatter( row=row, col=col ) - -def _plot_line( +def _plot_line_indices( tims_data:TimsTOF, selected_indices: np.ndarray, label: str, @@ -65,20 +64,18 @@ def _plot_line( go.Figure the XIC line plot. """ - axis_dict = { - "rt": "RT (min)", - "im": "Ion Mobility", - } labels = { 'rt': "rt_values", 'im': "mobility_values" } - x_axis_label = axis_dict[view_dim] x_dimension = labels[view_dim] intensities = tims_data.bin_intensities(selected_indices, [x_dimension]) - x_ticks = tims_data.rt_values / 60 + if view_dim == 'rt': + x_ticks = tims_data.rt_values / 60 + else: + x_ticks = tims_data.mobility_values non_zeros = np.flatnonzero(intensities) if len(non_zeros) == 0: @@ -98,11 +95,76 @@ def _plot_line( x=x_ticks, y=intensities, mode='lines', - text=[f'{x_axis_label}'.format(i + 1) for i in range(len(x_ticks))], - hovertemplate='%{text}: %{x};
Intensity: %{y}', + text=[ + f'RT: {_x*60:.3f}s' for _x in x_ticks] if view_dim == 'rt' + else [f'IM: {_x:.3f}' for _x in x_ticks], + hovertemplate='%{text}
Intensity: %{y}', name=label, marker=marker_color, legendgroup=label.split(' ')[0], ) return trace +def _plot_line( + tims_sliced_df:pd.DataFrame, + frame_df:pd.DataFrame, + label: str, + marker_color: str, + view_dim: str='rt' # or 'im' +): + """Plot an XIC as a lineplot. + + Parameters + ---------- + tims_sliced_df : pd.DataFrame + TimsTOF[...] df + label : str + The label for the line plot. + trim : bool + If True, zeros on the left and right are trimmed. Default: True. + + Returns + ------- + go.Figure + the XIC line plot. + """ + + if view_dim == 'rt': + tims_sliced_df = tims_sliced_df.groupby( + 'frame_indices', as_index=False + ).agg( + { + 'rt_values':'mean', + 'intensity_values':'sum', + } + ) + tims_sliced_df['rt_values'] /= 60 + tims_sliced_df.sort_values('rt_values', inplace=True) + tims_sliced_df = frame_df.merge(tims_sliced_df, on=['frame_indices','rt_values'], how='left') + tims_sliced_df.loc[tims_sliced_df.intensity_values.isna(),'intensity_values'] = 0 + x_ticks = tims_sliced_df.rt_values.values + else: + tims_sliced_df = tims_sliced_df.groupby( + 'scan_indices', as_index=False + ).agg( + { + 'mobility_values':'mean', + 'intensity_values':'sum', + } + ) + tims_sliced_df.sort_values('mobility_values', inplace=True) + x_ticks = tims_sliced_df.mobility_values.values + + trace = go.Scatter( + x=x_ticks, + y=tims_sliced_df.intensity_values.values, + mode='lines', + text=[ + f'RT: {_x*60:.3f}s' for _x in x_ticks] if view_dim == 'rt' + else [f'IM: {_x:.3f}' for _x in x_ticks], + hovertemplate='%{text}
Intensity: %{y}', + name=label, + marker=marker_color, + legendgroup=label.split(' ')[0], + ) + return trace \ No newline at end of file diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 1283343..025f997 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -8,7 +8,10 @@ import plotly.graph_objects as go import plotly.express as px -from alphatims.bruker import TimsTOF +from alphatims.bruker import ( + TimsTOF, + convert_slice_key_to_int_array +) from alphaviz.contrib.msplot_utils import ( _plot_line @@ -22,7 +25,6 @@ class XIC_1D_Plot(): colorscale_sequential="Viridis" theme_template='plotly_white' min_frag_mz = 200 - remove_zeros = True view_dim = 'rt' # or 'im' def plot(self, @@ -69,7 +71,7 @@ def plot(self, def _add_elution_profile(self, fig:go.Figure, row:int, col:int, - raw_data, + tims_data: TimsTOF, peptide_info: pd.DataFrame, mz_tol: float = 50, rt_tol: float = 30, @@ -114,8 +116,50 @@ def _add_elution_profile(self, peptide_info['im'].values[0] + im_tol ) prec_mz_slice = slice( - peptide_info['precursor_mz'].values[0] / (1 + mz_tol / 10**6), - peptide_info['precursor_mz'].values[0] * (1 + mz_tol / 10**6) + peptide_info['precursor_mz'].values[0] + * (1 - mz_tol / 10**6), + peptide_info['precursor_mz'].values[0] + * (1 + mz_tol / 10**6) + ) + + ms1_raw_indices = tims_data[ + rt_slice, + im_slice, + 0, + :, + 'raw' + ] + sliced_ms1_frames = np.sort(np.array(list(set( + tims_data.convert_from_indices( + ms1_raw_indices, + return_frame_indices=True + )['frame_indices'])), dtype=np.int64)) + sliced_ms1_rt_values = tims_data.rt_values[sliced_ms1_frames] + ms1_frame_df = pd.DataFrame( + dict( + frame_indices=sliced_ms1_frames, + rt_values=sliced_ms1_rt_values/60, + ) + ) + + ms2_raw_indices = tims_data[ + rt_slice, + im_slice, + prec_mz_slice, + :, + 'raw' + ] + sliced_ms2_frames = np.sort(np.array(list(set( + tims_data.convert_from_indices( + ms2_raw_indices, + return_frame_indices=True + )['frame_indices'])), dtype=np.int64)) + sliced_ms2_rt_values = tims_data.rt_values[sliced_ms2_frames] + ms2_frame_df = pd.DataFrame( + dict( + frame_indices=sliced_ms2_frames, + rt_values=sliced_ms2_rt_values/60, + ) ) if len(peptide_info) + 2 <= len( @@ -131,14 +175,13 @@ def _add_elution_profile(self, ) def _add_trace( - indices, label, marker_color + df, frame_df, label, marker_color ): - if len(indices) == 0: return + if len(df) == 0: return fig.add_trace( _plot_line( - raw_data, - indices, - remove_zeros=self.remove_zeros, + df, + frame_df, # label=f"precursor ({round(peptide_info['mz'], 3)})", label=label, marker_color=marker_color, @@ -148,29 +191,29 @@ def _add_trace( ) # create an elution profile for the precursor in ms1 if include_ms1 and include_precursor: - precursor_indices = raw_data[ + ms1_m0_df = tims_data[ rt_slice, im_slice, 0, prec_mz_slice, - 'raw' ] _add_trace( - precursor_indices, + ms1_m0_df, + ms1_frame_df, label=f'MS1 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', marker_color=dict(color=colors_set[0]) ) # create elution profiles for all fragments if include_precursor: - m0_indices = raw_data[ + ms2_m0_df = tims_data[ rt_slice, im_slice, prec_mz_slice, prec_mz_slice, - 'raw' ] _add_trace( - m0_indices, + ms2_m0_df, + ms2_frame_df, label=f'MS2 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', marker_color=dict(color=colors_set[1]) ) @@ -179,15 +222,18 @@ def _add_trace( ): frag_mz = float(frag_mz) if frag_mz < self.min_frag_mz: continue - fragment_data_indices = raw_data[ + frag_df = tims_data[ rt_slice, im_slice, prec_mz_slice, - slice(frag_mz / (1 + mz_tol / 10**6), frag_mz * (1 + mz_tol / 10**6)), - 'raw' + slice( + frag_mz * (1 - mz_tol / 10**6), + frag_mz * (1 + mz_tol / 10**6) + ), ] _add_trace( - fragment_data_indices, + frag_df, + ms2_frame_df, label=f"{frag} ({frag_mz:.3f})", marker_color=dict(color=colors_set[ind+2]) ) @@ -199,7 +245,7 @@ def _add_trace( return fig def plot_elution_profiles(self, - raw_data, + tims_data:TimsTOF, peptide_info_list: pd.DataFrame, mz_tol: float = 50, rt_tol: float = 30, @@ -225,7 +271,7 @@ def plot_elution_profiles(self, for i,peptide_info in enumerate(peptide_info_list): self._add_elution_profile( fig, row=i+1,col=1, - raw_data=raw_data, + tims_data=tims_data, peptide_info=peptide_info, mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, @@ -234,18 +280,6 @@ def plot_elution_profiles(self, ) fig.update_layout( - # legend=dict( - # orientation='h', - # yanchor='top', - # y=-0.2, - # xanchor='right', - # x=0.95, - # font=dict( - # # family="Courier", - # size=11, - # color='black' - # ), - # ), template=self.theme_template, # width=width, height=self.plot_height, From de9661f39e3889d1383d150837260d137d8c8946 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Tue, 4 Oct 2022 14:06:19 +0200 Subject: [PATCH 24/55] minor updates --- alphaviz/contrib/msplot_utils.py | 32 +++-- alphaviz/contrib/xic_plot.py | 205 +++++++++++++++++++++---------- 2 files changed, 154 insertions(+), 83 deletions(-) diff --git a/alphaviz/contrib/msplot_utils.py b/alphaviz/contrib/msplot_utils.py index 9a9a8b9..471238b 100644 --- a/alphaviz/contrib/msplot_utils.py +++ b/alphaviz/contrib/msplot_utils.py @@ -35,9 +35,10 @@ def _plot_scatter( row=row, col=col ) -def _plot_line_indices( +def _plot_line_fast( tims_data:TimsTOF, selected_indices: np.ndarray, + view_indices: np.array, label: str, marker_color: str, remove_zeros: bool = False, @@ -74,22 +75,11 @@ def _plot_line_indices( intensities = tims_data.bin_intensities(selected_indices, [x_dimension]) if view_dim == 'rt': x_ticks = tims_data.rt_values / 60 + x_ticks = x_ticks[view_indices] + intensities = intensities[view_indices] else: - x_ticks = tims_data.mobility_values - - non_zeros = np.flatnonzero(intensities) - if len(non_zeros) == 0: - x_ticks = np.empty(0, dtype=x_ticks.dtype) - intensities = np.empty(0, dtype=intensities.dtype) - else: - if remove_zeros: - x_ticks = x_ticks[non_zeros] - intensities = intensities[non_zeros] - elif trim: - start = max(0, non_zeros[0] - 1) - end = non_zeros[-1] + 2 - x_ticks = x_ticks[start: end] - intensities = intensities[start: end] + x_ticks = tims_data.mobility_values[view_indices] + intensities = intensities[view_indices] trace = go.Scatter( x=x_ticks, @@ -107,7 +97,7 @@ def _plot_line_indices( def _plot_line( tims_sliced_df:pd.DataFrame, - frame_df:pd.DataFrame, + view_indices_df:pd.DataFrame, label: str, marker_color: str, view_dim: str='rt' # or 'im' @@ -140,7 +130,9 @@ def _plot_line( ) tims_sliced_df['rt_values'] /= 60 tims_sliced_df.sort_values('rt_values', inplace=True) - tims_sliced_df = frame_df.merge(tims_sliced_df, on=['frame_indices','rt_values'], how='left') + tims_sliced_df = view_indices_df.merge( + tims_sliced_df, on=['frame_indices','rt_values'], how='left' + ) tims_sliced_df.loc[tims_sliced_df.intensity_values.isna(),'intensity_values'] = 0 x_ticks = tims_sliced_df.rt_values.values else: @@ -153,6 +145,10 @@ def _plot_line( } ) tims_sliced_df.sort_values('mobility_values', inplace=True) + tims_sliced_df = view_indices_df.merge( + tims_sliced_df, on=['scan_indices','mobility_values'], how='left' + ) + tims_sliced_df.loc[tims_sliced_df.intensity_values.isna(),'intensity_values'] = 0 x_ticks = tims_sliced_df.mobility_values.values trace = go.Scatter( diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 025f997..777f5c6 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -10,11 +10,10 @@ from alphatims.bruker import ( TimsTOF, - convert_slice_key_to_int_array ) from alphaviz.contrib.msplot_utils import ( - _plot_line + _plot_line, _plot_line_fast ) class XIC_1D_Plot(): @@ -28,7 +27,7 @@ class XIC_1D_Plot(): view_dim = 'rt' # or 'im' def plot(self, - ms_data:TimsTOF, + tims_data:TimsTOF, peptide_info: pd.DataFrame, mz_tol: float = 50, rt_tol: float = 30, @@ -62,12 +61,74 @@ def plot(self, `alphaviz.plotting.plot_elution_profile` """ return self.plot_elution_profiles( - ms_data, peptide_info_list=peptide_info, + tims_data, peptide_info_list=peptide_info, mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, include_precursor=include_precursor, include_ms1=include_ms1, ) + def _add_trace_df(self, + fig, row, col, df, view_indices_df, label, marker_color + ): + if len(df) == 0: return + fig.add_trace( + _plot_line( + df, + view_indices_df, + label=label, + marker_color=marker_color, + view_dim=self.view_dim, + ), + row=row, col=col, + ) + + def _add_trace_fast(self, + fig, row, col, tims_data, selected_indices, view_indices, + label, marker_color + ): + if len(selected_indices) == 0: return + fig.add_trace( + _plot_line_fast( + tims_data, selected_indices, + view_indices, + label=label, + marker_color=marker_color, + view_dim=self.view_dim, + ), + row=row, col=col, + ) + + def _add_trace(self, + fig, row, col, + tims_data, selected_indices, view_indices, + df, view_indices_df, + label, marker_color, + ): + return self._add_trace_fast( + fig, row, col, + tims_data, selected_indices, view_indices, + label, marker_color, + ) + return self._add_trace_df( + fig, row, col, + df, view_indices_df, + label, marker_color, + ) + + def _get_view_df_from_indices(self, tims_data, view_indices): + if self.view_dim == 'rt': + sliced_view_values = tims_data.rt_values[view_indices] + return pd.DataFrame({ + 'frame_indices': view_indices, + 'rt_values': sliced_view_values/60, + }) + else: + sliced_view_values = tims_data.mobility_values[view_indices] + return pd.DataFrame({ + 'scan_indices': view_indices, + 'mobility_values': sliced_view_values/60, + }) + def _add_elution_profile(self, fig:go.Figure, row:int, col:int, @@ -122,6 +183,18 @@ def _add_elution_profile(self, * (1 + mz_tol / 10**6) ) + if len(peptide_info) + 2 <= len( + getattr(px.colors.qualitative, self.colorscale_qualitative) + ): + colors_set = getattr( + px.colors.qualitative, self.colorscale_qualitative + ) + else: + colors_set = px.colors.sample_colorscale( + self.colorscale_sequential, + samplepoints=len(peptide_info) + 2 + ) + ms1_raw_indices = tims_data[ rt_slice, im_slice, @@ -129,18 +202,6 @@ def _add_elution_profile(self, :, 'raw' ] - sliced_ms1_frames = np.sort(np.array(list(set( - tims_data.convert_from_indices( - ms1_raw_indices, - return_frame_indices=True - )['frame_indices'])), dtype=np.int64)) - sliced_ms1_rt_values = tims_data.rt_values[sliced_ms1_frames] - ms1_frame_df = pd.DataFrame( - dict( - frame_indices=sliced_ms1_frames, - rt_values=sliced_ms1_rt_values/60, - ) - ) ms2_raw_indices = tims_data[ rt_slice, @@ -149,80 +210,87 @@ def _add_elution_profile(self, :, 'raw' ] - sliced_ms2_frames = np.sort(np.array(list(set( - tims_data.convert_from_indices( - ms2_raw_indices, - return_frame_indices=True - )['frame_indices'])), dtype=np.int64)) - sliced_ms2_rt_values = tims_data.rt_values[sliced_ms2_frames] - ms2_frame_df = pd.DataFrame( - dict( - frame_indices=sliced_ms2_frames, - rt_values=sliced_ms2_rt_values/60, - ) - ) + + if self.view_dim == 'rt': + ms1_view_indices = np.sort(np.array(list(set( + tims_data.convert_from_indices( + ms1_raw_indices, + return_frame_indices=True + )['frame_indices'])), dtype=np.int64)) - if len(peptide_info) + 2 <= len( - getattr(px.colors.qualitative, self.colorscale_qualitative) - ): - colors_set = getattr( - px.colors.qualitative, self.colorscale_qualitative - ) + ms2_view_indices = np.sort(np.array(list(set( + tims_data.convert_from_indices( + ms2_raw_indices, + return_frame_indices=True + )['frame_indices'])), dtype=np.int64)) else: - colors_set = px.colors.sample_colorscale( - self.colorscale_sequential, - samplepoints=len(peptide_info) + 2 - ) + ms1_view_indices = np.sort(np.array(list(set( + tims_data.convert_from_indices( + ms1_raw_indices, + return_scan_indices=True + )['scan_indices'])), dtype=np.int64)) + + ms2_view_indices = np.sort(np.array(list(set( + tims_data.convert_from_indices( + ms2_raw_indices, + return_scan_indices=True + )['scan_indices'])), dtype=np.int64)) + + ms1_view_df = self._get_view_df_from_indices( + tims_data, ms1_view_indices + ) + ms2_view_df = self._get_view_df_from_indices( + tims_data, ms2_view_indices + ) - def _add_trace( - df, frame_df, label, marker_color - ): - if len(df) == 0: return - fig.add_trace( - _plot_line( - df, - frame_df, - # label=f"precursor ({round(peptide_info['mz'], 3)})", - label=label, - marker_color=marker_color, - view_dim=self.view_dim, - ), - row=row, col=col, - ) # create an elution profile for the precursor in ms1 if include_ms1 and include_precursor: - ms1_m0_df = tims_data[ + ms1_m0_indices = tims_data[ rt_slice, im_slice, 0, prec_mz_slice, + 'raw' ] - _add_trace( - ms1_m0_df, - ms1_frame_df, + self._add_trace_fast( + fig, row, col, + tims_data, ms1_m0_indices, ms1_view_indices, label=f'MS1 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', marker_color=dict(color=colors_set[0]) ) + # self._add_trace_df( + # fig, row, col, + # tims_data.as_dataframe(ms1_m0_indices), ms1_view_df, + # label=f'MS1 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', + # marker_color=dict(color=colors_set[0]) + # ) # create elution profiles for all fragments if include_precursor: - ms2_m0_df = tims_data[ + ms2_m0_indices = tims_data[ rt_slice, im_slice, prec_mz_slice, prec_mz_slice, + 'raw' ] - _add_trace( - ms2_m0_df, - ms2_frame_df, + self._add_trace_fast( + fig, row, col, + tims_data, ms2_m0_indices, ms2_view_indices, label=f'MS2 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', marker_color=dict(color=colors_set[1]) ) + # self._add_trace_df( + # fig, row, col, + # tims_data.as_dataframe(ms2_m0_indices), ms2_view_df, + # label=f'MS2 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', + # marker_color=dict(color=colors_set[1]) + # ) for ind, (frag, frag_mz) in enumerate( peptide_info[['ion','frag_mz']].values ): frag_mz = float(frag_mz) if frag_mz < self.min_frag_mz: continue - frag_df = tims_data[ + frag_indices = tims_data[ rt_slice, im_slice, prec_mz_slice, @@ -230,13 +298,20 @@ def _add_trace( frag_mz * (1 - mz_tol / 10**6), frag_mz * (1 + mz_tol / 10**6) ), + 'raw' ] - _add_trace( - frag_df, - ms2_frame_df, + self._add_trace_fast( + fig, row, col, + tims_data, frag_indices, ms2_view_indices, label=f"{frag} ({frag_mz:.3f})", marker_color=dict(color=colors_set[ind+2]) ) + # self._add_trace_df( + # fig, row, col, + # tims_data.as_dataframe(frag_indices), ms2_view_df, + # label=f"{frag} ({frag_mz:.3f})", + # marker_color=dict(color=colors_set[ind+2]) + # ) fig.add_vline( peptide_info['rt_sec'].values[0]/60, line_dash="dash", From a7facf6aa580af0ddbb2901c55b8f748bcfcaed4 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Wed, 5 Oct 2022 10:54:37 +0200 Subject: [PATCH 25/55] tims uint16 to float --- alphaviz/contrib/ms_viz.py | 1 + alphaviz/contrib/xic_plot.py | 7 +++++-- requirements/requirements.txt | 5 +++++ 3 files changed, 11 insertions(+), 2 deletions(-) diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index b0c1b00..a6d3f5c 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -222,6 +222,7 @@ def plot_mirror_ms2(self, spec_df.mz_values.min()-0.1, self._min_frag_mz ) ] + spec_df['intensity_values'] = spec_df.intensity_values.astype(float) plot_df, pcc, spc = match_ms2( spec_df=spec_df, frag_df=frag_df, mz_tol=mz_tol, diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 777f5c6..caca48d 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -314,7 +314,10 @@ def _add_elution_profile(self, # ) fig.add_vline( - peptide_info['rt_sec'].values[0]/60, line_dash="dash", + peptide_info['rt_sec'].values[0]/60 if + self.view_dim == 'rt' else + peptide_info['im'].values[0], + line_dash="dash", line_color="grey", row=row, col=col, ) return fig @@ -335,7 +338,7 @@ def plot_elution_profiles(self, rows=len(peptide_info_list), cols=1, shared_xaxes=True, - x_title='RT (min)', + x_title='RT (min)' if self.view_dim == 'rt' else 'Mobility', y_title='Intensity', vertical_spacing=0.2/len(peptide_info_list), subplot_titles=[ diff --git a/requirements/requirements.txt b/requirements/requirements.txt index ec6f738..da08799 100644 --- a/requirements/requirements.txt +++ b/requirements/requirements.txt @@ -1,3 +1,8 @@ alphatims peptdeep alphabase + +holoviews +xarray +dask +multipledispatch From fcbc6db74d48bff91ef74597b224640406b06dfd Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Fri, 7 Oct 2022 19:09:15 +0200 Subject: [PATCH 26/55] FIX make_subplots import --- alphaviz/contrib/xic_plot.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index caca48d..b35dc09 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -1,5 +1,3 @@ -import os -import torch import plotly import pandas as pd @@ -7,6 +5,7 @@ import plotly.graph_objects as go import plotly.express as px +from plotly.subplots import make_subplots from alphatims.bruker import ( TimsTOF, @@ -334,7 +333,7 @@ def plot_elution_profiles(self, if isinstance(peptide_info_list, pd.DataFrame): peptide_info_list = [peptide_info_list] - fig = plotly.subplots.make_subplots( + fig = make_subplots( rows=len(peptide_info_list), cols=1, shared_xaxes=True, From bd845d2fc5d816908f0ef5a51ed74eb4ad93773d Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Fri, 7 Oct 2022 20:15:13 +0200 Subject: [PATCH 27/55] legend_group --- alphaviz/contrib/msplot_utils.py | 8 +++---- alphaviz/contrib/xic_plot.py | 36 ++++++++++++++++++++++++++------ 2 files changed, 34 insertions(+), 10 deletions(-) diff --git a/alphaviz/contrib/msplot_utils.py b/alphaviz/contrib/msplot_utils.py index 471238b..a949841 100644 --- a/alphaviz/contrib/msplot_utils.py +++ b/alphaviz/contrib/msplot_utils.py @@ -40,9 +40,8 @@ def _plot_line_fast( selected_indices: np.ndarray, view_indices: np.array, label: str, + legend_group:str, marker_color: str, - remove_zeros: bool = False, - trim: bool = True, view_dim: str='rt' # or 'im' ): """Plot an XIC as a lineplot. @@ -91,7 +90,7 @@ def _plot_line_fast( hovertemplate='%{text}
Intensity: %{y}', name=label, marker=marker_color, - legendgroup=label.split(' ')[0], + legendgroup=legend_group, ) return trace @@ -99,6 +98,7 @@ def _plot_line( tims_sliced_df:pd.DataFrame, view_indices_df:pd.DataFrame, label: str, + legend_group:str, marker_color: str, view_dim: str='rt' # or 'im' ): @@ -161,6 +161,6 @@ def _plot_line( hovertemplate='%{text}
Intensity: %{y}', name=label, marker=marker_color, - legendgroup=label.split(' ')[0], + legendgroup=legend_group, ) return trace \ No newline at end of file diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index b35dc09..8ddd721 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -24,6 +24,8 @@ class XIC_1D_Plot(): theme_template='plotly_white' min_frag_mz = 200 view_dim = 'rt' # or 'im' + label_format = '{ion} {mz:.3f}' + legend_group = '{ion}' # {ion}, {mz} or None def plot(self, tims_data:TimsTOF, @@ -83,7 +85,7 @@ def _add_trace_df(self, def _add_trace_fast(self, fig, row, col, tims_data, selected_indices, view_indices, - label, marker_color + label, legend_group, marker_color ): if len(selected_indices) == 0: return fig.add_trace( @@ -91,6 +93,7 @@ def _add_trace_fast(self, tims_data, selected_indices, view_indices, label=label, + legend_group=legend_group, marker_color=marker_color, view_dim=self.view_dim, ), @@ -101,12 +104,12 @@ def _add_trace(self, fig, row, col, tims_data, selected_indices, view_indices, df, view_indices_df, - label, marker_color, + label, legend_group, marker_color, ): return self._add_trace_fast( fig, row, col, tims_data, selected_indices, view_indices, - label, marker_color, + label, legend_group, marker_color, ) return self._add_trace_df( fig, row, col, @@ -254,7 +257,14 @@ def _add_elution_profile(self, self._add_trace_fast( fig, row, col, tims_data, ms1_m0_indices, ms1_view_indices, - label=f'MS1 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', + label=self.label_format.format( + ion='MS1_M0', + mz=peptide_info["precursor_mz"].values[0] + ), + legend_group = self.legend_group.format( + ion='MS1_M0', + mz=peptide_info["precursor_mz"].values[0] + ) if self.legend_group else None, marker_color=dict(color=colors_set[0]) ) # self._add_trace_df( @@ -275,7 +285,14 @@ def _add_elution_profile(self, self._add_trace_fast( fig, row, col, tims_data, ms2_m0_indices, ms2_view_indices, - label=f'MS2 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', + label=self.label_format.format( + ion='MS2_M0', + mz=peptide_info["precursor_mz"].values[0] + ), + legend_group = self.legend_group.format( + ion='MS2_M0', + mz=peptide_info["precursor_mz"].values[0] + ) if self.legend_group else None, marker_color=dict(color=colors_set[1]) ) # self._add_trace_df( @@ -302,7 +319,14 @@ def _add_elution_profile(self, self._add_trace_fast( fig, row, col, tims_data, frag_indices, ms2_view_indices, - label=f"{frag} ({frag_mz:.3f})", + label=self.label_format.format( + ion=frag, + mz=frag_mz + ), + legend_group = self.legend_group.format( + ion=frag, + mz=frag_mz + ) if self.legend_group else None, marker_color=dict(color=colors_set[ind+2]) ) # self._add_trace_df( From 965c09919f3e8bf6a30e0e11a0cc153a43b9ff96 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Fri, 7 Oct 2022 20:34:40 +0200 Subject: [PATCH 28/55] legend_group M0 seperated --- alphaviz/contrib/xic_plot.py | 10 ++-------- 1 file changed, 2 insertions(+), 8 deletions(-) diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 8ddd721..a3f8e38 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -261,10 +261,7 @@ def _add_elution_profile(self, ion='MS1_M0', mz=peptide_info["precursor_mz"].values[0] ), - legend_group = self.legend_group.format( - ion='MS1_M0', - mz=peptide_info["precursor_mz"].values[0] - ) if self.legend_group else None, + legend_group = 'MS1_M0', marker_color=dict(color=colors_set[0]) ) # self._add_trace_df( @@ -289,10 +286,7 @@ def _add_elution_profile(self, ion='MS2_M0', mz=peptide_info["precursor_mz"].values[0] ), - legend_group = self.legend_group.format( - ion='MS2_M0', - mz=peptide_info["precursor_mz"].values[0] - ) if self.legend_group else None, + legend_group = 'MS2_M0', marker_color=dict(color=colors_set[1]) ) # self._add_trace_df( From 2f7a0442106a05ff7a0e385d0c4efc5a452f03fc Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sat, 8 Oct 2022 09:50:51 +0200 Subject: [PATCH 29/55] int(charge) --- alphaviz/contrib/peptdeep_utils.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 97eadd0..15437eb 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -113,9 +113,10 @@ def get_peptide_info_from_dfs( if mz < 10: continue frag_num = _get_frag_num(column, i, nAA) frag_type, charge = column.split('_z') + charge = int(charge) charged_frag_type = ( frag_type[0] + str(frag_num) + - frag_type[1:] + '+'*int(charge) + frag_type[1:] + '+'*charge ) charged_frag_types.append(charged_frag_type) frag_types.append(frag_type) From 5655f76969ce25f3bf6258512f4c4679a556ca2e Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sat, 8 Oct 2022 17:25:33 +0200 Subject: [PATCH 30/55] FIX no peaks matched MS2 --- alphaviz/contrib/peptdeep_utils.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 15437eb..52b6fd0 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -307,6 +307,9 @@ def match_ms2( matched_df['mass_dev_ppm'] = mass_errs matched_df = matched_df[matched_idxes!=-1] + if len(matched_df) == 0: + return pd.DataFrame, 0, 0 + pcc = pearson_correlation( torch.tensor(matched_intens.reshape(1,-1)), torch.tensor(frag_df.intensity_values.values.reshape(1,-1)) From 4dffb59e0b3dc90039345e6e00f48d3e96d0a663 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sat, 8 Oct 2022 17:36:36 +0200 Subject: [PATCH 31/55] FIX no peaks matched MS2 --- alphaviz/contrib/peptdeep_utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 52b6fd0..6d8221e 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -308,7 +308,7 @@ def match_ms2( matched_df = matched_df[matched_idxes!=-1] if len(matched_df) == 0: - return pd.DataFrame, 0, 0 + return matched_df, 0, 0 pcc = pearson_correlation( torch.tensor(matched_intens.reshape(1,-1)), From b58e8695bb96981ac68eb258ec78ca51428598e0 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sat, 8 Oct 2022 18:03:28 +0200 Subject: [PATCH 32/55] FIX no peaks matched MS2 --- alphaviz/contrib/peptdeep_utils.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 6d8221e..15437eb 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -307,9 +307,6 @@ def match_ms2( matched_df['mass_dev_ppm'] = mass_errs matched_df = matched_df[matched_idxes!=-1] - if len(matched_df) == 0: - return matched_df, 0, 0 - pcc = pearson_correlation( torch.tensor(matched_intens.reshape(1,-1)), torch.tensor(frag_df.intensity_values.values.reshape(1,-1)) From a83874cba0230cfaccad9cd94e93ef86da0e5a79 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Sat, 8 Oct 2022 18:10:07 +0200 Subject: [PATCH 33/55] FIX no peaks matched MS2 --- alphaviz/contrib/peptdeep_utils.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 15437eb..6d8221e 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -307,6 +307,9 @@ def match_ms2( matched_df['mass_dev_ppm'] = mass_errs matched_df = matched_df[matched_idxes!=-1] + if len(matched_df) == 0: + return matched_df, 0, 0 + pcc = pearson_correlation( torch.tensor(matched_intens.reshape(1,-1)), torch.tensor(frag_df.intensity_values.values.reshape(1,-1)) From b22c1f9db12c7bc70331d7ca35cf8e2f7306db0b Mon Sep 17 00:00:00 2001 From: jalew188 Date: Sun, 9 Oct 2022 03:36:08 +0300 Subject: [PATCH 34/55] FIX empty matching --- alphaviz/contrib/ms_viz.py | 46 +++++++++++---------- alphaviz/contrib/peptdeep_utils.py | 4 +- alphaviz/contrib/xic_plot.py | 66 +++++++++++------------------- 3 files changed, 51 insertions(+), 65 deletions(-) diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index a6d3f5c..ba0c120 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -23,6 +23,11 @@ class MS_Viz: _min_frag_mz:float = 200.0 _labeled_sites = ['K','N-term'] remove_unlabeled_fragments = False + ms2_ppm_tol=20.0 + ms1_ppm_tol=20.0 + rt_sec_tol_to_slice_spectrum = 3.0 + im_tol_to_slice_spectrum = 0.05 + find_closest_ms2_by_rt_sec = True def __init__(self, model_mgr:ModelManager, frag_types:list = ['b','y','b-modloss','y-modloss'], @@ -118,17 +123,11 @@ def transfer_learn(self): def plot_elution_profile_heatmap(self, peptide_info: pd.DataFrame, - mz_tol: float = 50, - rt_tol: float = 30, - im_tol: float = 0.05, ): raise NotImplementedError('TODO for timsTOF data') def plot_elution_profile(self, peptide_info: pd.DataFrame, - mz_tol: float = 50, - rt_tol: float = 30, - im_tol: float = 0.05, include_precursor:bool=True, include_ms1:bool=True, )->go.Figure: @@ -140,9 +139,6 @@ def plot_elution_profile(self, alphaviz peptide_info, see `self.predict_one_peptide`. - mz_tol : float, optional - in ppm, by default 50 - rt_tol : float, optional RT tol in seconds, by default 30 @@ -158,12 +154,11 @@ def plot_elution_profile(self, plotly Figure object return by `alphaviz.plotting.plot_elution_profile` """ + self.xic_1d_plot.ms1_ppm_tol = self.ms1_ppm_tol + self.xic_1d_plot.ms2_ppm_tol = self.ms2_ppm_tol return self.xic_1d_plot.plot( self.tims_data, peptide_info=peptide_info, - mz_tol=mz_tol, - rt_tol=rt_tol, - im_tol=im_tol, include_precursor=include_precursor, include_ms1=include_ms1, ) @@ -178,7 +173,6 @@ def plot_mirror_ms2(self, frag_df:pd.DataFrame=None, spec_df:pd.DataFrame=None, title:str="", - mz_tol:float=50, matching_mode:str="centroid", plot_unmatched_peaks:bool=False, )->go.Figure: @@ -198,9 +192,6 @@ def plot_mirror_ms2(self, AlphaTims sliced DataFrame for raw data, by default None - mz_tol : float, optional - in ppm, by default 50 - matching_mode : str, optional peak matching mode, by default "centroid" @@ -225,7 +216,7 @@ def plot_mirror_ms2(self, spec_df['intensity_values'] = spec_df.intensity_values.astype(float) plot_df, pcc, spc = match_ms2( spec_df=spec_df, frag_df=frag_df, - mz_tol=mz_tol, + mz_tol=self.ms2_ppm_tol, matching_mode=matching_mode, ) @@ -253,20 +244,31 @@ def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: im_slice = ( slice(None) if peptide_info['im'].values[0] == 0 else slice( - peptide_info['im'].values[0]-0.05, - peptide_info['im'].values[0]+0.05 + peptide_info['im'].values[0]-self.im_tol_to_slice_spectrum, + peptide_info['im'].values[0]+self.im_tol_to_slice_spectrum ) ) + query_rt = peptide_info['rt_sec'].values[0] rt_slice = slice( - peptide_info['rt_sec'].values[0]-0.5, - peptide_info['rt_sec'].values[0]+0.5 + query_rt-self.rt_sec_tol_to_slice_spectrum, + query_rt+self.rt_sec_tol_to_slice_spectrum ) spec_df = self.tims_data[ rt_slice, im_slice ] - return spec_df[ + spec_df = spec_df[ (spec_df.quad_low_mz_values <= peptide_info['precursor_mz'].values[0]) &(spec_df.quad_high_mz_values >= peptide_info['precursor_mz'].values[0]) ].reset_index(drop=True) + _df = spec_df + + if self.find_closest_ms2_by_rt_sec: + min_rt_dist = 1000000 + for _, df in spec_df.groupby('frame_indices'): + if abs(df.rt_values.values[0]-query_rt) < min_rt_dist: + _df = df + min_rt_dist = abs(df.rt_values.values[0]-query_rt) + return _df + diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 6d8221e..1cf4e3e 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -257,7 +257,7 @@ def match_tims_ms2_for_tuning( def match_ms2( spec_df: pd.DataFrame, frag_df: pd.DataFrame, - mz_tol=50, + mz_tol=20, matching_mode="centroid", )->Tuple[pd.DataFrame, float, float]: """ @@ -305,7 +305,7 @@ def match_ms2( matched_df['mz_values'] = matched_mzs matched_df['intensity_values'] = matched_intens matched_df['mass_dev_ppm'] = mass_errs - matched_df = matched_df[matched_idxes!=-1] + matched_df = matched_df[matched_intens>0] if len(matched_df) == 0: return matched_df, 0, 0 diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index a3f8e38..ee52149 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -23,6 +23,10 @@ class XIC_1D_Plot(): colorscale_sequential="Viridis" theme_template='plotly_white' min_frag_mz = 200 + ms1_ppm_tol = 20.0 + ms2_ppm_tol = 20.0 + rt_sec_tol = 30.0 + im_tol = 0.05 view_dim = 'rt' # or 'im' label_format = '{ion} {mz:.3f}' legend_group = '{ion}' # {ion}, {mz} or None @@ -30,9 +34,6 @@ class XIC_1D_Plot(): def plot(self, tims_data:TimsTOF, peptide_info: pd.DataFrame, - mz_tol: float = 50, - rt_tol: float = 30, - im_tol: float = 0.05, include_precursor:bool=True, include_ms1:bool=True, )->go.Figure: @@ -43,15 +44,6 @@ def plot(self, peptide_info : pd.DataFrame alphaviz peptide_info df - mz_tol : float, optional - in ppm, by default 50 - - rt_tol : float, optional - RT tol in seconds, by default 30 - - im_tol : float, optional - mobility tol, by default 0.05 - height : int, optional fig height, by default 400 @@ -63,7 +55,6 @@ def plot(self, """ return self.plot_elution_profiles( tims_data, peptide_info_list=peptide_info, - mz_tol=mz_tol, rt_tol=rt_tol, im_tol=im_tol, include_precursor=include_precursor, include_ms1=include_ms1, ) @@ -136,9 +127,6 @@ def _add_elution_profile(self, row:int, col:int, tims_data: TimsTOF, peptide_info: pd.DataFrame, - mz_tol: float = 50, - rt_tol: float = 30, - im_tol: float = 0.05, include_precursor:bool = True, include_ms1:bool = True, ): @@ -154,9 +142,6 @@ def _add_elution_profile(self, Peptide information including sequence, fragment patterns, rt, and im values. - mz_tol: float - The mz tolerance value. Default: 50 ppm. - rt_tol: float The rt tolerance value. Default: 30 ppm. @@ -168,21 +153,25 @@ def _add_elution_profile(self, a Plotly line plot The elution profile plot in retention time dimension for the specified peptide and all his fragments. """ - - # slice the data using the rt_tol, im_tol and mz_tol values rt_slice = slice( - peptide_info['rt_sec'].values[0] - rt_tol, - peptide_info['rt_sec'].values[0] + rt_tol + peptide_info['rt_sec'].values[0] - self.rt_sec_tol, + peptide_info['rt_sec'].values[0] + self.rt_sec_tol ) im_slice = slice( - peptide_info['im'].values[0] - im_tol, - peptide_info['im'].values[0] + im_tol + peptide_info['im'].values[0] - self.im_tol, + peptide_info['im'].values[0] + self.im_tol + ) + ms1_prec_mz_slice = slice( + peptide_info['precursor_mz'].values[0] + * (1 - self.ms1_ppm_tol / 10**6), + peptide_info['precursor_mz'].values[0] + * (1 + self.ms1_ppm_tol / 10**6) ) - prec_mz_slice = slice( + ms2_prec_mz_slice = slice( peptide_info['precursor_mz'].values[0] - * (1 - mz_tol / 10**6), + * (1 - self.ms2_ppm_tol / 10**6), peptide_info['precursor_mz'].values[0] - * (1 + mz_tol / 10**6) + * (1 + self.ms2_ppm_tol / 10**6) ) if len(peptide_info) + 2 <= len( @@ -208,7 +197,7 @@ def _add_elution_profile(self, ms2_raw_indices = tims_data[ rt_slice, im_slice, - prec_mz_slice, + ms2_prec_mz_slice, :, 'raw' ] @@ -251,7 +240,7 @@ def _add_elution_profile(self, rt_slice, im_slice, 0, - prec_mz_slice, + ms1_prec_mz_slice, 'raw' ] self._add_trace_fast( @@ -275,8 +264,8 @@ def _add_elution_profile(self, ms2_m0_indices = tims_data[ rt_slice, im_slice, - prec_mz_slice, - prec_mz_slice, + ms2_prec_mz_slice, + ms2_prec_mz_slice, 'raw' ] self._add_trace_fast( @@ -303,10 +292,10 @@ def _add_elution_profile(self, frag_indices = tims_data[ rt_slice, im_slice, - prec_mz_slice, + ms2_prec_mz_slice, slice( - frag_mz * (1 - mz_tol / 10**6), - frag_mz * (1 + mz_tol / 10**6) + frag_mz * (1 - self.ms2_ppm_tol / 10**6), + frag_mz * (1 + self.ms2_ppm_tol / 10**6) ), 'raw' ] @@ -342,9 +331,6 @@ def _add_elution_profile(self, def plot_elution_profiles(self, tims_data:TimsTOF, peptide_info_list: pd.DataFrame, - mz_tol: float = 50, - rt_tol: float = 30, - im_tol: float = 0.05, include_precursor:bool = True, include_ms1:bool = True, ): @@ -367,9 +353,7 @@ def plot_elution_profiles(self, self._add_elution_profile( fig, row=i+1,col=1, tims_data=tims_data, - peptide_info=peptide_info, - mz_tol=mz_tol, rt_tol=rt_tol, - im_tol=im_tol, + peptide_info=peptide_info, include_precursor=include_precursor, include_ms1=include_ms1, ) From 8ef20fee1334ef2dfe80d02740891ac417e453dd Mon Sep 17 00:00:00 2001 From: jalew188 Date: Sun, 9 Oct 2022 09:23:21 +0300 Subject: [PATCH 35/55] rt_tol->rt_win --- alphaviz/contrib/xic_plot.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index ee52149..5636d42 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -25,8 +25,8 @@ class XIC_1D_Plot(): min_frag_mz = 200 ms1_ppm_tol = 20.0 ms2_ppm_tol = 20.0 - rt_sec_tol = 30.0 - im_tol = 0.05 + rt_sec_win = 30.0 + im_win = 0.05 view_dim = 'rt' # or 'im' label_format = '{ion} {mz:.3f}' legend_group = '{ion}' # {ion}, {mz} or None @@ -154,12 +154,12 @@ def _add_elution_profile(self, The elution profile plot in retention time dimension for the specified peptide and all his fragments. """ rt_slice = slice( - peptide_info['rt_sec'].values[0] - self.rt_sec_tol, - peptide_info['rt_sec'].values[0] + self.rt_sec_tol + peptide_info['rt_sec'].values[0] - self.rt_sec_win/2, + peptide_info['rt_sec'].values[0] + self.rt_sec_win/2 ) im_slice = slice( - peptide_info['im'].values[0] - self.im_tol, - peptide_info['im'].values[0] + self.im_tol + peptide_info['im'].values[0] - self.im_win/2, + peptide_info['im'].values[0] + self.im_win/2 ) ms1_prec_mz_slice = slice( peptide_info['precursor_mz'].values[0] From 602c94e73688be7dd65631a994bbdbb263cc19ec Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Thu, 13 Oct 2022 00:40:22 +0200 Subject: [PATCH 36/55] minor --- alphaviz/contrib/xic_plot.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 5636d42..3e5bdd3 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -142,9 +142,6 @@ def _add_elution_profile(self, Peptide information including sequence, fragment patterns, rt, and im values. - rt_tol: float - The rt tolerance value. Default: 30 ppm. - im_tol: float The im tolerance value. Default: 0.05 ppm. From 85ed0dc09cd570e57335b9446298d46432e58719 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Thu, 27 Oct 2022 14:17:27 +0200 Subject: [PATCH 37/55] ready for PR --- alphaviz/contrib/reader_utils.py | 7 +- alphaviz/contrib/xic_plot.py | 24 ++++ nbs/tutorial_DIANN_alphabase.ipynb | 147 ++++++++++------------ requirements/requirements.txt | 1 + requirements/requirements_development.txt | 2 + setup.py | 5 +- 6 files changed, 97 insertions(+), 89 deletions(-) diff --git a/alphaviz/contrib/reader_utils.py b/alphaviz/contrib/reader_utils.py index 0ac553f..05e05d1 100644 --- a/alphaviz/contrib/reader_utils.py +++ b/alphaviz/contrib/reader_utils.py @@ -77,10 +77,9 @@ def load_psms( if not get_fragments: reader = psm_reader_provider.get_reader(psm_type) _add_alphabase_mods(reader) - if reader.add_modification_mapping: - reader.add_modification_mapping( - add_modification_mapping - ) + reader.add_modification_mapping( + add_modification_mapping + ) reader.import_file(psm_file) return ( reader.psm_df, pd.DataFrame(), pd.DataFrame() diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 3e5bdd3..0def6ff 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -250,6 +250,30 @@ def _add_elution_profile(self, legend_group = 'MS1_M0', marker_color=dict(color=colors_set[0]) ) + + ms1_prec_m1_slice = slice( + (peptide_info['precursor_mz'].values[0]+1.0033/peptide_info['charge'].values[0]) + * (1 - self.ms1_ppm_tol / 10**6), + (peptide_info['precursor_mz'].values[0]+1.0033/peptide_info['charge'].values[0]) + * (1 + self.ms1_ppm_tol / 10**6) + ) + ms1_m1_indices = tims_data[ + rt_slice, + im_slice, + 0, + ms1_prec_m1_slice, + 'raw' + ] + self._add_trace_fast( + fig, row, col, + tims_data, ms1_m1_indices, ms1_view_indices, + label=self.label_format.format( + ion='MS1_M1', + mz=peptide_info["precursor_mz"].values[0] + ), + legend_group = 'MS1_M1', + marker_color=dict(color=colors_set[0]) + ) # self._add_trace_df( # fig, row, col, # tims_data.as_dataframe(ms1_m0_indices), ms1_view_df, diff --git a/nbs/tutorial_DIANN_alphabase.ipynb b/nbs/tutorial_DIANN_alphabase.ipynb index 7b937b9..966b9df 100644 --- a/nbs/tutorial_DIANN_alphabase.ipynb +++ b/nbs/tutorial_DIANN_alphabase.ipynb @@ -29,37 +29,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:10:02> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_ot24k8fv. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 825802022912\n", - "2022-09-18 20:10:02> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", - "2022-09-18 20:10:02> \n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "WARNING:param.Parameterized: Use method 'warning' via param namespace \n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "2022-09-18 20:10:02> Use method 'warning' via param namespace \n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "WARNING:param.main: pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "2022-09-18 20:10:02> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" + "2022-10-27 14:13:58> WARNING: Temp mmap arrays are written to /var/folders/hn/0f5pbk7j55sd4r5bxjp25_rm0000gn/T/temp_mmap_2tkjqs7_. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 658,068,070,400\n", + "2022-10-27 14:13:58> WARNING: No Bruker libraries are available for this operating system. Mobility and m/z values need to be estimated. While this estimation often returns acceptable results with errors < 0.02 Th, huge errors (e.g. offsets of 6 Th) have already been observed for some samples!\n", + "2022-10-27 14:13:58> \n" ] } ], @@ -82,12 +54,12 @@ "# path to the .raw folder or .hdf file\n", "import os\n", "raw_file = os.path.expanduser(\n", - " '~/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.raw'\n", + " '~/Workspace/Data/AlphaViz_Test/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.raw'\n", ")\n", - "hdf = raw_file[:-3]+'tims.hdf'\n", + "hdf = raw_file[:-3]+'raw.hdf'\n", "# path to the DIA-NN output folder\n", "diann_tsv = os.path.expanduser(\n", - " '~/Workspace/Data/HLA_DIA/Umpire_tuned_RA957_A6801_all.tsv'\n", + " '~/Workspace/Data/AlphaViz_Test/HLA_DIA/Umpire_tuned_RA957_A6801_all.tsv'\n", ")" ] }, @@ -95,26 +67,14 @@ "cell_type": "code", "execution_count": 5, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "2022-09-18 20:10:06> Importing data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-18 20:10:06> Using HDF import for /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n", - "2022-09-18 20:10:06> Successfully imported data from /Users/zengwenfeng/Workspace/Data/HLA_DIA/20200317_QE_HFX2_LC3_DIA_RA957_DIL5x_R02.tims.hdf\n" - ] - } - ], + "outputs": [], "source": [ "import os\n", "if os.path.isfile(hdf):\n", - " ms_viz.load_ms_data(hdf, dda=False)\n", + " ms_viz.load_ms_data(hdf, ms_file_type='alpharaw_hdf', dda=False)\n", "else:\n", - " ms_viz.load_ms_data(raw_file, dda=False)\n", - " ms_viz.ms_data.save_as_hdf(\n", - " os.path.dirname(hdf), os.path.basename(hdf)\n", - " )" + " ms_viz.load_ms_data(raw_file, 'thermo_raw', dda=False)\n", + " ms_viz.tims_match.raw_data.save_hdf(hdf)" ] }, { @@ -122,6 +82,34 @@ "execution_count": 6, "metadata": {}, "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "WARNING:param.Parameterized: Use method 'warning' via param namespace \n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2022-10-27 14:14:08> Use method 'warning' via param namespace \n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "WARNING:param.main: pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2022-10-27 14:14:08> pandas could not register all extension types imports failed with the following error: cannot import name 'ABCIndexClass' from 'pandas.core.dtypes.generic' (/Users/zengwenfeng/opt/anaconda3/lib/python3.8/site-packages/pandas/core/dtypes/generic.py)\n" + ] + }, { "data": { "application/vnd.plotly.v1+json": { @@ -353230,7 +353218,7 @@ "source": [ "import alphaviz.plotting\n", "chromatograms_viz = alphaviz.plotting.plot_chrom(\n", - " ms_viz.ms_data, colorscale_qualitative='Pastel'\n", + " ms_viz.tims_data, colorscale_qualitative='Pastel'\n", ")\n", "chromatograms_viz" ] @@ -353580,21 +353568,21 @@ "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:10:22> Predicting RT ...\n" + "2022-10-27 14:14:29> Predicting RT ...\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 1/1 [00:00<00:00, 68.26it/s]" + "100%|██████████| 1/1 [00:00<00:00, 50.53it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:10:22> Predicting mobility ...\n" + "2022-10-27 14:14:29> Predicting mobility ...\n" ] }, { @@ -353602,14 +353590,14 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 108.80it/s]" + "100%|██████████| 1/1 [00:00<00:00, 82.90it/s]" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "2022-09-18 20:10:22> Predicting MS2 ...\n" + "2022-10-27 14:14:29> Predicting MS2 ...\n" ] }, { @@ -353617,7 +353605,7 @@ "output_type": "stream", "text": [ "\n", - "100%|██████████| 1/1 [00:00<00:00, 63.49it/s]\n" + "100%|██████████| 1/1 [00:00<00:00, 58.63it/s]\n" ] } ], @@ -353630,53 +353618,38 @@ }, { "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "(553.2826115766334, 60.72169999999999)" - ] - }, - "execution_count": 10, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "peptide_info['mz'], peptide_info['rt']/60" - ] - }, - { - "cell_type": "code", - "execution_count": 11, + "execution_count": 12, "metadata": {}, "outputs": [ { "data": { - "image/svg+xml": "60.460.660.86100.5M1M1.5Mb2+ (235.108)b3+ (398.171)b4+ (455.193)b5+ (602.261)b7+ (859.398)b8+ (956.451)b4++ (228.1)b7++ (430.203)b9++ (522.245)b10++ (557.764)b13++ (742.364)y9+ (1056.58)y8+ (927.537)y7+ (799.442)y6+ (702.389)y5+ (615.357)y4+ (544.32)y2+ (303.178)y13++ (747.889)y12++ (712.37)y11++ (630.838)y10++ (602.328)y8++ (464.272)y7++ (400.225)y3++ (216.122)_YAYGFEKPSAIQQR_,3+rtintensity" + "image/svg+xml": "5960616200.2M0.4M0.6M0.8M1M1.2Mb2+ 235.108b3+ 398.171b4+ 455.193b5+ 602.261b6+ 731.304b7+ 859.398b8+ 956.451b4++ 228.100b6++ 366.155b7++ 430.203b8++ 478.729b9++ 522.245b11++ 614.306b12++ 678.335b13++ 742.364y9+ 1056.580y8+ 927.537y7+ 799.442y6+ 702.389y5+ 615.357y4+ 544.320y3+ 431.236y2+ 303.178y13++ 747.889y12++ 712.370y11++ 630.838y10++ 602.328y8++ 464.272y7++ 400.225y3++ 216.122_YAYGFEKPSAIQQR_,3RT (min)Intensity" }, "metadata": {}, "output_type": "display_data" } ], "source": [ + "ms_viz.ms1_ppm_tol = 5\n", + "ms_viz.ms2_ppm_tol = 10\n", + "ms_viz.min_frag_mz = 200\n", + "ms_viz.xic_1d_plot.rt_sec_win = 240\n", + "ms_viz.xic_1d_plot.view_dim = 'rt' # rt or im\n", "fig = ms_viz.plot_elution_profile(\n", - " peptide_info, mz_tol=20, rt_tol=30,\n", - " include_precursor=False,\n", + " peptide_info,\n", + " include_precursor=False, include_ms1=False\n", ")\n", "fig.show('svg') # 'notebook' for interaction" ] }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 13, "metadata": {}, "outputs": [ { "data": { - "image/svg+xml": "2004006008001000−1M−0.5M00.5M1M1.5M2004006008001000−505_YAYGFEKPSAIQQR_,3+ PCC=0.978intensityppmb2+b3+b7+b9++y9+y8+y7+y6+y4+y2+y13++y12++y11++y8++y7++y5+y3+y1+y10++y9++YAYGFEKPSAIQQRb2b3b7b9y13y12y11y9y8y7y6y4y2" + "image/svg+xml": "2004006008001000−1M−0.5M00.5M1M1.5M2004006008001000−505_YAYGFEKPSAIQQR_,3 PCC=0.978intensityppmb2+b3+b7+b9++y9+y8+y7+y6+y4+y2+y13++y12++y11++y8++y7++y5+y3+y10++y9++YAYGFEKPSAIQQRb2b3b7b9y13y12y11y9y8y7y6y4y2" }, "metadata": {}, "output_type": "display_data" @@ -353686,11 +353659,17 @@ "ms_viz.font_size_ladder_ion = 8\n", "fig = ms_viz.plot_mirror_ms2(\n", " peptide_info,\n", - " mz_tol=10,\n", " plot_unmatched_peaks=False,\n", ")\n", "fig.show('svg') # 'notebook' for interaction" ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { diff --git a/requirements/requirements.txt b/requirements/requirements.txt index da08799..5a2b37d 100644 --- a/requirements/requirements.txt +++ b/requirements/requirements.txt @@ -6,3 +6,4 @@ holoviews xarray dask multipledispatch +plotly diff --git a/requirements/requirements_development.txt b/requirements/requirements_development.txt index 1da51dc..431050f 100644 --- a/requirements/requirements_development.txt +++ b/requirements/requirements_development.txt @@ -11,6 +11,8 @@ tqdm==4.61.1 psutil==5.8.0 pytest==6.2.5 +pywin32; sys_platform=='win32' + alphatims peptdeep alphabase diff --git a/setup.py b/setup.py index cf7fa9a..b247616 100644 --- a/setup.py +++ b/setup.py @@ -32,8 +32,11 @@ def get_requirements(): extra_requirements[extra] = [] for line in requirements_file: extra_requirements[extra_stable].append(line) + # conditional req like: "pywin32==xxx; sys_platform=='win32'" + line, *conditions = line.split(';') requirement, *comparison = re.split("[><=~!]", line) - requirement == requirement.strip() + requirement = requirement.strip() + requirement = ";".join([requirement] + conditions) extra_requirements[extra].append(requirement) requirements = extra_requirements.pop("") return requirements, extra_requirements From 56a1d22f676e63c73d9f6155d4ef6c8ee3c7b861 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Fri, 28 Oct 2022 10:10:28 +0200 Subject: [PATCH 38/55] find both left and left closest specs --- alphaviz/contrib/ms_viz.py | 22 ++++++++++++++++++---- 1 file changed, 18 insertions(+), 4 deletions(-) diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index ba0c120..1eacf5f 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -265,10 +265,24 @@ def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: _df = spec_df if self.find_closest_ms2_by_rt_sec: - min_rt_dist = 1000000 + min_rt_left_dist = 1000000 + min_rt_right_dist = 1000000 for _, df in spec_df.groupby('frame_indices'): - if abs(df.rt_values.values[0]-query_rt) < min_rt_dist: - _df = df - min_rt_dist = abs(df.rt_values.values[0]-query_rt) + if ( + abs(df.rt_values.values[0]-query_rt) < min_rt_right_dist + and df.rt_values.values[0]>=query_rt + ): + _df_right = df + min_rt_right_dist = abs(df.rt_values.values[0]-query_rt) + if ( + abs(df.rt_values.values[0]-query_rt) < min_rt_left_dist + and df.rt_values.values[0]<=query_rt + ): + _df_left = df + min_rt_left_dist = abs(df.rt_values.values[0]-query_rt) + if _df_left is _df_right: + _df = _df_left + else: + _df = pd.concat([_df_left, _df_right]) return _df From 4b92d58ff9688cd16c60eea836ad8b339f21ae51 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Tue, 17 Jan 2023 15:27:36 +0100 Subject: [PATCH 39/55] mz slicing --- alphaviz/contrib/ms_viz.py | 22 ++++++++++++++-------- alphaviz/contrib/xic_plot.py | 2 +- 2 files changed, 15 insertions(+), 9 deletions(-) diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index 1eacf5f..9b681c1 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -255,12 +255,13 @@ def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: ) spec_df = self.tims_data[ - rt_slice, im_slice + rt_slice, im_slice, + peptide_info['precursor_mz'].values[0]:peptide_info['precursor_mz'].values[0], ] - spec_df = spec_df[ - (spec_df.quad_low_mz_values <= peptide_info['precursor_mz'].values[0]) - &(spec_df.quad_high_mz_values >= peptide_info['precursor_mz'].values[0]) - ].reset_index(drop=True) + # spec_df = spec_df[ + # (spec_df.quad_low_mz_values <= peptide_info['precursor_mz'].values[0]) + # &(spec_df.quad_high_mz_values >= peptide_info['precursor_mz'].values[0]) + # ].reset_index(drop=True) _df = spec_df @@ -280,9 +281,14 @@ def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: ): _df_left = df min_rt_left_dist = abs(df.rt_values.values[0]-query_rt) - if _df_left is _df_right: + if '_df_left' in locals() and '_df_right' in locals(): + if _df_left is _df_right: + _df = _df_left + else: + _df = pd.concat([_df_left, _df_right]) + elif '_df_left' in locals(): _df = _df_left - else: - _df = pd.concat([_df_left, _df_right]) + elif '_df_right' in locals(): + _df = _df_right return _df diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 0def6ff..a6d6e9c 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -272,7 +272,7 @@ def _add_elution_profile(self, mz=peptide_info["precursor_mz"].values[0] ), legend_group = 'MS1_M1', - marker_color=dict(color=colors_set[0]) + marker_color=dict(color=colors_set[-1]) ) # self._add_trace_df( # fig, row, col, From cee7225e3446c5ee87175cb237aa017da2139872 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Tue, 17 Jan 2023 22:33:17 +0100 Subject: [PATCH 40/55] update ms2 plots --- alphaviz/contrib/ms2_plot.py | 4 ++-- alphaviz/contrib/ms_viz.py | 17 +++++++++++++++++ alphaviz/contrib/peptdeep_utils.py | 3 +-- 3 files changed, 20 insertions(+), 4 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index 8398439..2942c0a 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -419,7 +419,7 @@ def _plot_coverage_one_frag_type(self, plot_df.ions.str.startswith(ion_type) ].query("intensity_values>0") - covs = np.zeros(nAA, dtype=np.int64) + covs = np.zeros(len(plot_df), dtype=np.int64) if ion_type in 'abc': covs[plot_df.fragment_indices] = 1 else: @@ -462,7 +462,7 @@ def get_positions(ion_type, i): ty=-1.0, s=nAA-i ) - for i, cov in enumerate(covs): + for i, cov in enumerate(covs[:nAA]): if cov: pos = get_positions(ion_type, i) self.fig.add_trace( diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index 9b681c1..0a52c10 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -28,6 +28,7 @@ class MS_Viz: rt_sec_tol_to_slice_spectrum = 3.0 im_tol_to_slice_spectrum = 0.05 find_closest_ms2_by_rt_sec = True + use_predicted_ms2 = True def __init__(self, model_mgr:ModelManager, frag_types:list = ['b','y','b-modloss','y-modloss'], @@ -99,6 +100,22 @@ def predict_one_peptide_info(self, self._labeled_sites if self.remove_unlabeled_fragments else None ) + def peptide_info_from_dfs(self, + one_pept_df:pd.DataFrame, + frag_mz_df: pd.DataFrame, + frag_inten_df:pd.DataFrame = None, + ): + if frag_inten_df is None: + frag_inten_df = frag_mz_df.copy() + frag_inten_df.values[:] = 1.0 + + return get_peptide_info_from_dfs( + one_pept_df, frag_mz_df, + frag_inten_df, + self.tims_data.rt_max_value, + use_predicted_values=False, + ) + def extract_one_peptide_info(self, one_pept_df:pd.DataFrame, )->pd.DataFrame: diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 1cf4e3e..6b033c8 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -84,10 +84,9 @@ def get_peptide_info_from_dfs( df['mod_sites'].values[0], )] df['mod_seq_charge'] = df['mod_seq'].str.cat(','+df['charge'].astype('U')) - - df["rt_pred"] *= max_rt_in_seconds if use_predicted_values: + df["rt_pred"] *= max_rt_in_seconds df['rt_sec'] = df['rt_pred'] df['im'] = df['mobility_pred'] else: From 2feb23d8e5458f9c86d40ff62d2299b4f6dbf218 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Thu, 19 Jan 2023 09:30:45 +0100 Subject: [PATCH 41/55] frag_end_idx->frag_stop_idx; flex APIs --- alphaviz/contrib/ms2_plot.py | 52 +++++++++++++++++++++--------- alphaviz/contrib/ms_viz.py | 2 +- alphaviz/contrib/peptdeep_utils.py | 9 +++--- alphaviz/gui.py | 6 ++-- nbs/Predict mode.ipynb | 10 +++--- requirements/requirements.txt | 1 + 6 files changed, 51 insertions(+), 29 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index 2942c0a..0e5ca94 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -11,7 +11,10 @@ color_map:dict = { '-': 'lightgrey', # '-' means umnatched - 'b': 'blue', 'y': 'red', + 'b': 'blue', + 'y': 'red', + 'c': 'blue', + 'z': 'red', } class MS2_Plot: @@ -228,12 +231,24 @@ def plot(self, col=self.col, ) - self._plot_one_ion_type_scatter( - plot_df, 'b' - ) - self._plot_one_ion_type_scatter( - plot_df, 'y' - ) + for ion_type in np.unique(plot_df.ions.str[0].values): + self._plot_one_ion_type_scatter( + plot_df, ion_type + ) + + # self._plot_one_ion_type_scatter( + # plot_df, 'b' + # ) + # self._plot_one_ion_type_scatter( + # plot_df, 'y' + # ) + + # self._plot_one_ion_type_scatter( + # plot_df, 'c' + # ) + # self._plot_one_ion_type_scatter( + # plot_df, 'z' + # ) self._plot_peak_vlines( plot_df, @@ -370,14 +385,19 @@ def plot(self, ) self._plot_sequence(sequence, aa_x_positions) - self._plot_coverage_one_frag_type( - plot_df, sequence, aa_x_positions, - 'b', color_map['b'], - ) - self._plot_coverage_one_frag_type( - plot_df, sequence, aa_x_positions, - 'y', color_map['y'], - ) + for ion_type in np.unique(plot_df.ions.str[0]): + self._plot_coverage_one_frag_type( + plot_df, sequence, aa_x_positions, + ion_type, color_map[ion_type], + ) + # self._plot_coverage_one_frag_type( + # plot_df, sequence, aa_x_positions, + # 'b', color_map['b'], + # ) + # self._plot_coverage_one_frag_type( + # plot_df, sequence, aa_x_positions, + # 'y', color_map['y'], + # ) self.fig.update_yaxes( visible=False, range=(-1.1, 1.1), @@ -419,7 +439,7 @@ def _plot_coverage_one_frag_type(self, plot_df.ions.str.startswith(ion_type) ].query("intensity_values>0") - covs = np.zeros(len(plot_df), dtype=np.int64) + covs = np.zeros(max(plot_df.fragment_indices.max()+2,nAA), dtype=np.int64) if ion_type in 'abc': covs[plot_df.fragment_indices] = 1 else: diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index 0a52c10..af0f2ce 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -63,7 +63,7 @@ def min_frag_mz(self, val): def load_ms_data(self, ms_file, ms_file_type, dda:bool): self.tims_match = PepSpecMatch_AlphaTims( - self.charged_frag_types, centroid_mode=True, + self.charged_frag_types, match_closest=True, ) self.tims_match.load_ms_data(ms_file, ms_file_type, dda) self.tims_data = self.tims_match.tims_data diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 6b033c8..93d1a1a 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -72,10 +72,10 @@ def get_peptide_info_from_dfs( df = parse_one_pept_df(one_pept_df) df = calc_precursor_mz(df) frag_mz_df = fragment_mz_df.iloc[ - df.frag_start_idx.values[0]:df.frag_end_idx.values[0],: + df.frag_start_idx.values[0]:df.frag_stop_idx.values[0],: ].reset_index(drop=True) frag_inten_df = fragment_intensity_df.iloc[ - df.frag_start_idx.values[0]:df.frag_end_idx.values[0],: + df.frag_start_idx.values[0]:df.frag_stop_idx.values[0],: ].reset_index(drop=True) df['mod_seq'] = [get_mod_seq( @@ -97,7 +97,7 @@ def get_peptide_info_from_dfs( df['im'] = 0 - nAA = df["nAA"].values[0] + nAA = len(frag_mz_df)+1 charged_frag_types = [] frag_types = [] frag_charges = [] @@ -283,7 +283,8 @@ def match_ms2( matched_idxes = match_profile_mz( spec_df.mz_values.values, frag_df.mz_values.values, - tols + tols, + spec_df.intensity_values.values, ) else: matched_idxes = match_centroid_mz( diff --git a/alphaviz/gui.py b/alphaviz/gui.py index 54f164c..8074af6 100644 --- a/alphaviz/gui.py +++ b/alphaviz/gui.py @@ -2035,7 +2035,7 @@ def __init__(self, data, options): value=pd.DataFrame( columns=['sequence', 'mods', 'mod_sites', 'charge'] ), - hidden_columns=['frag_end_idx', 'frag_start_idx'], + hidden_columns=['frag_stop_idx', 'frag_start_idx'], widths={'index': 70}, sizing_mode='stretch_width', layout='fit_data_table', @@ -2407,11 +2407,11 @@ def visualize_elution_plots_prediction(self, *args): self.targeted_peptides_table_pred.value.loc[ self.targeted_peptides_table_pred.selection[0], ['sequence', 'charge', 'precursor_mz', - 'rt_pred', 'mobility_pred', 'frag_start_idx', 'frag_end_idx'] + 'rt_pred', 'mobility_pred', 'frag_start_idx', 'frag_stop_idx'] ].to_dict() index_range = range( self.peptide_prediction['frag_start_idx'], - self.peptide_prediction['frag_end_idx'] + self.peptide_prediction['frag_stop_idx'] ) self.peptide_prediction['mz'] = \ self.peptide_prediction.pop('precursor_mz') diff --git a/nbs/Predict mode.ipynb b/nbs/Predict mode.ipynb index 30fe74c..6007675 100644 --- a/nbs/Predict mode.ipynb +++ b/nbs/Predict mode.ipynb @@ -7791,7 +7791,7 @@ " rt_pred\n", " ccs_pred\n", " mobility_pred\n", - " frag_end_idx\n", + " frag_stop_idx\n", " frag_start_idx\n", " \n", " \n", @@ -7908,7 +7908,7 @@ "5 FHTITTSYYR Phospho@Y 8 2 10 684.802835 7.410388 \n", "6 FHTITTSYYR Phospho@Y 9 2 10 684.802835 6.900156 \n", "\n", - " ccs_pred mobility_pred frag_end_idx frag_start_idx \n", + " ccs_pred mobility_pred frag_stop_idx frag_start_idx \n", "0 392.640259 0.969904 9 0 \n", "1 393.686279 0.973091 18 9 \n", "2 400.200226 0.989192 27 18 \n", @@ -7937,7 +7937,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "{'sequence': 'FHTITTSYYR', 'charge': 2, 'frag_start_idx': 27, 'frag_end_idx': 36, 'mz': 684.802835081025, 'rt': 8.666029345762283, 'im': 0.9850971549767401}\n" + "{'sequence': 'FHTITTSYYR', 'charge': 2, 'frag_start_idx': 27, 'frag_stop_idx': 36, 'mz': 684.802835081025, 'rt': 8.666029345762283, 'im': 0.9850971549767401}\n" ] } ], @@ -7947,9 +7947,9 @@ "peptide_prediction = table_for_prediction.loc[\n", " peptide_index,\n", " ['sequence', 'charge', 'precursor_mz',\n", - " 'rt_pred', 'mobility_pred', 'frag_start_idx', 'frag_end_idx']\n", + " 'rt_pred', 'mobility_pred', 'frag_start_idx', 'frag_stop_idx']\n", "].to_dict()\n", - "index_range=range(peptide_prediction['frag_start_idx'],peptide_prediction['frag_end_idx'])\n", + "index_range=range(peptide_prediction['frag_start_idx'],peptide_prediction['frag_stop_idx'])\n", "peptide_prediction['mz'] = peptide_prediction.pop('precursor_mz')\n", "peptide_prediction['rt'] = peptide_prediction.pop('rt_pred')\n", "peptide_prediction['im'] = peptide_prediction.pop('mobility_pred')\n", diff --git a/requirements/requirements.txt b/requirements/requirements.txt index 5a2b37d..486f724 100644 --- a/requirements/requirements.txt +++ b/requirements/requirements.txt @@ -1,6 +1,7 @@ alphatims peptdeep alphabase +alpharaw holoviews xarray From 9e4031b4dea6f5eb97804512442ab2ed28cdfe67 Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Thu, 19 Jan 2023 21:15:49 +0100 Subject: [PATCH 42/55] rename --- alphaviz/contrib/ms2_plot.py | 9 ++-- alphaviz/contrib/ms_viz.py | 58 ++++++++++++------------- alphaviz/contrib/peptdeep_utils.py | 16 +++---- alphaviz/contrib/xic_plot.py | 68 +++++++++++++++--------------- 4 files changed, 76 insertions(+), 75 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index 0e5ca94..888291d 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -13,8 +13,9 @@ '-': 'lightgrey', # '-' means umnatched 'b': 'blue', 'y': 'red', - 'c': 'blue', - 'z': 'red', + 'c': 'purple', + 'z': 'darkred', + 'M': 'orange', } class MS2_Plot: @@ -442,7 +443,7 @@ def _plot_coverage_one_frag_type(self, covs = np.zeros(max(plot_df.fragment_indices.max()+2,nAA), dtype=np.int64) if ion_type in 'abc': covs[plot_df.fragment_indices] = 1 - else: + elif ion_type in 'xyz': covs[plot_df.fragment_indices+1] = 1 def get_positions(ion_type, i): @@ -464,7 +465,7 @@ def get_positions(ion_type, i): ty=1.0, s=i+1 ) - else: + elif ion_type in 'xyz': return dict( x=[ aa_x_positions[i], diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index af0f2ce..3263e6d 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -15,8 +15,8 @@ from .reader_utils import load_psms from .peptdeep_utils import ( - match_ms2, get_frag_df_from_peptide_info, - predict_one_peptide, get_peptide_info_from_dfs, + match_ms2, get_frag_df_from_pep_frag_df, + predict_one_peptide, get_pep_frag_df_from_dfs, ) class MS_Viz: @@ -90,7 +90,7 @@ def load_psms(self, add_modification_mapping=add_modification_mapping, ) - def predict_one_peptide_info(self, + def predict_one_pep_frag_df(self, one_pept_df:pd.DataFrame )->pd.DataFrame: return predict_one_peptide( @@ -100,7 +100,7 @@ def predict_one_peptide_info(self, self._labeled_sites if self.remove_unlabeled_fragments else None ) - def peptide_info_from_dfs(self, + def pep_frag_df_from_dfs(self, one_pept_df:pd.DataFrame, frag_mz_df: pd.DataFrame, frag_inten_df:pd.DataFrame = None, @@ -109,17 +109,17 @@ def peptide_info_from_dfs(self, frag_inten_df = frag_mz_df.copy() frag_inten_df.values[:] = 1.0 - return get_peptide_info_from_dfs( + return get_pep_frag_df_from_dfs( one_pept_df, frag_mz_df, frag_inten_df, self.tims_data.rt_max_value, use_predicted_values=False, ) - def extract_one_peptide_info(self, + def extract_one_pep_frag_df(self, one_pept_df:pd.DataFrame, )->pd.DataFrame: - return get_peptide_info_from_dfs( + return get_pep_frag_df_from_dfs( one_pept_df, self.fragment_mz_df, self.fragment_intensity_df, @@ -139,12 +139,12 @@ def transfer_learn(self): ) def plot_elution_profile_heatmap(self, - peptide_info: pd.DataFrame, + pep_frag_df: pd.DataFrame, ): raise NotImplementedError('TODO for timsTOF data') def plot_elution_profile(self, - peptide_info: pd.DataFrame, + pep_frag_df: pd.DataFrame, include_precursor:bool=True, include_ms1:bool=True, )->go.Figure: @@ -152,8 +152,8 @@ def plot_elution_profile(self, Parameters ---------- - peptide_info : pd.DataFrame - alphaviz peptide_info, + pep_frag_df : pd.DataFrame + alphaviz pep_frag_df, see `self.predict_one_peptide`. rt_tol : float, optional @@ -175,7 +175,7 @@ def plot_elution_profile(self, self.xic_1d_plot.ms2_ppm_tol = self.ms2_ppm_tol return self.xic_1d_plot.plot( self.tims_data, - peptide_info=peptide_info, + pep_frag_df=pep_frag_df, include_precursor=include_precursor, include_ms1=include_ms1, ) @@ -186,7 +186,7 @@ def _add_unmatched_df(self, plot_df, spec_df): return pd.concat([spec_df, plot_df], ignore_index=True) def plot_mirror_ms2(self, - peptide_info:pd.DataFrame, + pep_frag_df:pd.DataFrame, frag_df:pd.DataFrame=None, spec_df:pd.DataFrame=None, title:str="", @@ -199,8 +199,8 @@ def plot_mirror_ms2(self, Parameters ---------- - peptide_info : pd.DataFrame - peptide_info in alphaviz format + pep_frag_df : pd.DataFrame + pep_frag_df in alphaviz format frag_df : pd.DataFrame, optional Fragment DF @@ -221,9 +221,9 @@ def plot_mirror_ms2(self, plotly Figure object """ if frag_df is None: - frag_df = get_frag_df_from_peptide_info(peptide_info) + frag_df = get_frag_df_from_pep_frag_df(pep_frag_df) if spec_df is None: - spec_df = self.get_ms2_spec_df(peptide_info) + spec_df = self.get_ms2_spec_df(pep_frag_df) frag_df = frag_df[ frag_df.mz_values>=max( @@ -237,8 +237,8 @@ def plot_mirror_ms2(self, matching_mode=matching_mode, ) - peptide_info['pcc'] = pcc - peptide_info['spc'] = spc + pep_frag_df['pcc'] = pcc + pep_frag_df['spc'] = spc if plot_unmatched_peaks: plot_df = self._add_unmatched_df( @@ -246,26 +246,26 @@ def plot_mirror_ms2(self, ) if not title: - title = f"{peptide_info['mod_seq_charge'].values[0]} PCC={pcc:.3f}" + title = f"{pep_frag_df['mod_seq_charge'].values[0]} PCC={pcc:.3f}" plot_df = plot_df.query('intensity_values!=0') return self.ms2_plot.plot( plot_df, title=title, - sequence=peptide_info['sequence'].values[0], + sequence=pep_frag_df['sequence'].values[0], plot_unmatched_peaks=plot_unmatched_peaks, ) - def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: + def get_ms2_spec_df(self, pep_frag_df)->pd.DataFrame: im_slice = ( - slice(None) if peptide_info['im'].values[0] == 0 else + slice(None) if pep_frag_df['im'].values[0] == 0 else slice( - peptide_info['im'].values[0]-self.im_tol_to_slice_spectrum, - peptide_info['im'].values[0]+self.im_tol_to_slice_spectrum + pep_frag_df['im'].values[0]-self.im_tol_to_slice_spectrum, + pep_frag_df['im'].values[0]+self.im_tol_to_slice_spectrum ) ) - query_rt = peptide_info['rt_sec'].values[0] + query_rt = pep_frag_df['rt_sec'].values[0] rt_slice = slice( query_rt-self.rt_sec_tol_to_slice_spectrum, query_rt+self.rt_sec_tol_to_slice_spectrum @@ -273,11 +273,11 @@ def get_ms2_spec_df(self, peptide_info)->pd.DataFrame: spec_df = self.tims_data[ rt_slice, im_slice, - peptide_info['precursor_mz'].values[0]:peptide_info['precursor_mz'].values[0], + pep_frag_df['precursor_mz'].values[0]:pep_frag_df['precursor_mz'].values[0], ] # spec_df = spec_df[ - # (spec_df.quad_low_mz_values <= peptide_info['precursor_mz'].values[0]) - # &(spec_df.quad_high_mz_values >= peptide_info['precursor_mz'].values[0]) + # (spec_df.quad_low_mz_values <= pep_frag_df['precursor_mz'].values[0]) + # &(spec_df.quad_high_mz_values >= pep_frag_df['precursor_mz'].values[0]) # ].reset_index(drop=True) _df = spec_df diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 93d1a1a..9d2364e 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -55,7 +55,7 @@ def get_unlabeled_fragment_mask( return masks -def get_peptide_info_from_dfs( +def get_pep_frag_df_from_dfs( one_pept_df: Union[pd.DataFrame, pd.Series], fragment_mz_df: pd.DataFrame, fragment_intensity_df:pd.DataFrame, @@ -67,7 +67,7 @@ def get_peptide_info_from_dfs( Returns ------- pd.DataFrame - peptide_info df in alphaviz format + pep_frag_df in alphaviz format """ df = parse_one_pept_df(one_pept_df) df = calc_precursor_mz(df) @@ -155,7 +155,7 @@ def predict_one_peptide( Returns ------- pd.DataFrame - peptide_info in alphaviz format + pep_frag_df in alphaviz format """ df = parse_one_pept_df(one_pept_df) predict_dict = model_mgr.predict_all( @@ -176,7 +176,7 @@ def predict_one_peptide( frag_mz_df.values[:] = frag_mz_df.values*masks frag_inten_df.values[:] = frag_inten_df.values*masks - return get_peptide_info_from_dfs( + return get_pep_frag_df_from_dfs( precursor_df, frag_mz_df, frag_inten_df, @@ -200,7 +200,7 @@ def parse_one_pept_df( return df def _get_frag_num(frag_type, idx, nAA): - if frag_type[0] in "abc": + if frag_type[0] not in "xyz": frag_num = idx+1 else: frag_num = nAA-idx-1 @@ -225,10 +225,10 @@ def get_mod_seq(sequence, mods, mod_sites, mod_as_mass=True, **kwargs): seq = seq[:i+1]+'('+mod+')'+seq[i+1:] return seq -def get_frag_df_from_peptide_info( - peptide_info:pd.DataFrame +def get_frag_df_from_pep_frag_df( + pep_frag_df:pd.DataFrame )->pd.DataFrame: - return peptide_info[ + return pep_frag_df[ ['frag_intensity', 'frag_mz', 'frag_number', 'frag_index', 'ion'] diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index a6d6e9c..ae8b794 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -33,7 +33,7 @@ class XIC_1D_Plot(): def plot(self, tims_data:TimsTOF, - peptide_info: pd.DataFrame, + pep_frag_df: pd.DataFrame, include_precursor:bool=True, include_ms1:bool=True, )->go.Figure: @@ -41,8 +41,8 @@ def plot(self, Parameters ---------- - peptide_info : pd.DataFrame - alphaviz peptide_info df + pep_frag_df : pd.DataFrame + alphaviz pep_frag_df df height : int, optional fig height, by default 400 @@ -54,7 +54,7 @@ def plot(self, `alphaviz.plotting.plot_elution_profile` """ return self.plot_elution_profiles( - tims_data, peptide_info_list=peptide_info, + tims_data, pep_frag_df_list=pep_frag_df, include_precursor=include_precursor, include_ms1=include_ms1, ) @@ -126,7 +126,7 @@ def _add_elution_profile(self, fig:go.Figure, row:int, col:int, tims_data: TimsTOF, - peptide_info: pd.DataFrame, + pep_frag_df: pd.DataFrame, include_precursor:bool = True, include_ms1:bool = True, ): @@ -138,7 +138,7 @@ def _add_elution_profile(self, raw_data : alphatims.bruker.TimsTOF An alphatims.bruker.TimsTOF data object. - peptide_info : pd.DataFrame + pep_frag_df : pd.DataFrame Peptide information including sequence, fragment patterns, rt, and im values. @@ -151,27 +151,27 @@ def _add_elution_profile(self, The elution profile plot in retention time dimension for the specified peptide and all his fragments. """ rt_slice = slice( - peptide_info['rt_sec'].values[0] - self.rt_sec_win/2, - peptide_info['rt_sec'].values[0] + self.rt_sec_win/2 + pep_frag_df['rt_sec'].values[0] - self.rt_sec_win/2, + pep_frag_df['rt_sec'].values[0] + self.rt_sec_win/2 ) im_slice = slice( - peptide_info['im'].values[0] - self.im_win/2, - peptide_info['im'].values[0] + self.im_win/2 + pep_frag_df['im'].values[0] - self.im_win/2, + pep_frag_df['im'].values[0] + self.im_win/2 ) ms1_prec_mz_slice = slice( - peptide_info['precursor_mz'].values[0] + pep_frag_df['precursor_mz'].values[0] * (1 - self.ms1_ppm_tol / 10**6), - peptide_info['precursor_mz'].values[0] + pep_frag_df['precursor_mz'].values[0] * (1 + self.ms1_ppm_tol / 10**6) ) ms2_prec_mz_slice = slice( - peptide_info['precursor_mz'].values[0] + pep_frag_df['precursor_mz'].values[0] * (1 - self.ms2_ppm_tol / 10**6), - peptide_info['precursor_mz'].values[0] + pep_frag_df['precursor_mz'].values[0] * (1 + self.ms2_ppm_tol / 10**6) ) - if len(peptide_info) + 2 <= len( + if len(pep_frag_df) + 2 <= len( getattr(px.colors.qualitative, self.colorscale_qualitative) ): colors_set = getattr( @@ -180,7 +180,7 @@ def _add_elution_profile(self, else: colors_set = px.colors.sample_colorscale( self.colorscale_sequential, - samplepoints=len(peptide_info) + 2 + samplepoints=len(pep_frag_df) + 2 ) ms1_raw_indices = tims_data[ @@ -245,16 +245,16 @@ def _add_elution_profile(self, tims_data, ms1_m0_indices, ms1_view_indices, label=self.label_format.format( ion='MS1_M0', - mz=peptide_info["precursor_mz"].values[0] + mz=pep_frag_df["precursor_mz"].values[0] ), legend_group = 'MS1_M0', marker_color=dict(color=colors_set[0]) ) ms1_prec_m1_slice = slice( - (peptide_info['precursor_mz'].values[0]+1.0033/peptide_info['charge'].values[0]) + (pep_frag_df['precursor_mz'].values[0]+1.0033/pep_frag_df['charge'].values[0]) * (1 - self.ms1_ppm_tol / 10**6), - (peptide_info['precursor_mz'].values[0]+1.0033/peptide_info['charge'].values[0]) + (pep_frag_df['precursor_mz'].values[0]+1.0033/pep_frag_df['charge'].values[0]) * (1 + self.ms1_ppm_tol / 10**6) ) ms1_m1_indices = tims_data[ @@ -269,7 +269,7 @@ def _add_elution_profile(self, tims_data, ms1_m1_indices, ms1_view_indices, label=self.label_format.format( ion='MS1_M1', - mz=peptide_info["precursor_mz"].values[0] + mz=pep_frag_df["precursor_mz"].values[0] ), legend_group = 'MS1_M1', marker_color=dict(color=colors_set[-1]) @@ -277,7 +277,7 @@ def _add_elution_profile(self, # self._add_trace_df( # fig, row, col, # tims_data.as_dataframe(ms1_m0_indices), ms1_view_df, - # label=f'MS1 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', + # label=f'MS1 M0 ({pep_frag_df["precursor_mz"].values[0]:.3f})', # marker_color=dict(color=colors_set[0]) # ) # create elution profiles for all fragments @@ -294,7 +294,7 @@ def _add_elution_profile(self, tims_data, ms2_m0_indices, ms2_view_indices, label=self.label_format.format( ion='MS2_M0', - mz=peptide_info["precursor_mz"].values[0] + mz=pep_frag_df["precursor_mz"].values[0] ), legend_group = 'MS2_M0', marker_color=dict(color=colors_set[1]) @@ -302,11 +302,11 @@ def _add_elution_profile(self, # self._add_trace_df( # fig, row, col, # tims_data.as_dataframe(ms2_m0_indices), ms2_view_df, - # label=f'MS2 M0 ({peptide_info["precursor_mz"].values[0]:.3f})', + # label=f'MS2 M0 ({pep_frag_df["precursor_mz"].values[0]:.3f})', # marker_color=dict(color=colors_set[1]) # ) for ind, (frag, frag_mz) in enumerate( - peptide_info[['ion','frag_mz']].values + pep_frag_df[['ion','frag_mz']].values ): frag_mz = float(frag_mz) if frag_mz < self.min_frag_mz: continue @@ -341,9 +341,9 @@ def _add_elution_profile(self, # ) fig.add_vline( - peptide_info['rt_sec'].values[0]/60 if + pep_frag_df['rt_sec'].values[0]/60 if self.view_dim == 'rt' else - peptide_info['im'].values[0], + pep_frag_df['im'].values[0], line_dash="dash", line_color="grey", row=row, col=col, ) @@ -351,30 +351,30 @@ def _add_elution_profile(self, def plot_elution_profiles(self, tims_data:TimsTOF, - peptide_info_list: pd.DataFrame, + pep_frag_df_list: pd.DataFrame, include_precursor:bool = True, include_ms1:bool = True, ): - if isinstance(peptide_info_list, pd.DataFrame): - peptide_info_list = [peptide_info_list] + if isinstance(pep_frag_df_list, pd.DataFrame): + pep_frag_df_list = [pep_frag_df_list] fig = make_subplots( - rows=len(peptide_info_list), + rows=len(pep_frag_df_list), cols=1, shared_xaxes=True, x_title='RT (min)' if self.view_dim == 'rt' else 'Mobility', y_title='Intensity', - vertical_spacing=0.2/len(peptide_info_list), + vertical_spacing=0.2/len(pep_frag_df_list), subplot_titles=[ - _['mod_seq_charge'].values[0] for _ in peptide_info_list + _['mod_seq_charge'].values[0] for _ in pep_frag_df_list ] ) - for i,peptide_info in enumerate(peptide_info_list): + for i,pep_frag_df in enumerate(pep_frag_df_list): self._add_elution_profile( fig, row=i+1,col=1, tims_data=tims_data, - peptide_info=peptide_info, + pep_frag_df=pep_frag_df, include_precursor=include_precursor, include_ms1=include_ms1, ) From 11d56dd9c0dc7c3a2202b9f4ae84f40fc39e3adc Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Fri, 20 Jan 2023 15:00:59 +0100 Subject: [PATCH 43/55] use alphabase.match.match_utils instead of peptdeep's --- alphaviz/contrib/ms2_plot.py | 10 +++++++--- alphaviz/contrib/ms_viz.py | 15 ++++++--------- alphaviz/contrib/peptdeep_utils.py | 21 +++++++++++---------- 3 files changed, 24 insertions(+), 22 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index 888291d..f0f22fa 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -14,8 +14,8 @@ 'b': 'blue', 'y': 'red', 'c': 'purple', - 'z': 'darkred', - 'M': 'orange', + 'z': 'orange', + 'M': 'black', } class MS2_Plot: @@ -440,7 +440,11 @@ def _plot_coverage_one_frag_type(self, plot_df.ions.str.startswith(ion_type) ].query("intensity_values>0") - covs = np.zeros(max(plot_df.fragment_indices.max()+2,nAA), dtype=np.int64) + covs = np.zeros(max( + plot_df.fragment_indices.max()+2 + if len(plot_df)>0 else 0, + nAA + ), dtype=np.int64) if ion_type in 'abc': covs[plot_df.fragment_indices] = 1 elif ion_type in 'xyz': diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index 3263e6d..22c80fd 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -1,4 +1,5 @@ import pandas as pd +import numpy as np import plotly.graph_objects as go @@ -190,7 +191,7 @@ def plot_mirror_ms2(self, frag_df:pd.DataFrame=None, spec_df:pd.DataFrame=None, title:str="", - matching_mode:str="centroid", + matching_mode:str="closest", plot_unmatched_peaks:bool=False, )->go.Figure: """Plot mirrored MS2 for PSMs. @@ -209,8 +210,8 @@ def plot_mirror_ms2(self, AlphaTims sliced DataFrame for raw data, by default None - matching_mode : str, optional - peak matching mode, by default "centroid" + matching_mode : {'closest', 'highest'}, optional + peak matching mode, by default "closest" plot_unmatched_peaks : bool, optional by default True @@ -225,12 +226,8 @@ def plot_mirror_ms2(self, if spec_df is None: spec_df = self.get_ms2_spec_df(pep_frag_df) - frag_df = frag_df[ - frag_df.mz_values>=max( - spec_df.mz_values.min()-0.1, self._min_frag_mz - ) - ] - spec_df['intensity_values'] = spec_df.intensity_values.astype(float) + frag_df = frag_df.query(f'mz_values>={max(spec_df.mz_values.min()-0.1, self._min_frag_mz)}') + spec_df['intensity_values'] = spec_df.intensity_values.astype(np.float64) plot_df, pcc, spc = match_ms2( spec_df=spec_df, frag_df=frag_df, mz_tol=self.ms2_ppm_tol, diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 9d2364e..4fa112f 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -10,8 +10,8 @@ from typing import Union, Tuple -from peptdeep.mass_spec.match import ( - match_centroid_mz, match_profile_mz +from alpharaw.match.match_utils import ( + match_closest_peaks, match_highest_peaks ) from peptdeep.model.ms2 import ( @@ -257,7 +257,7 @@ def match_ms2( spec_df: pd.DataFrame, frag_df: pd.DataFrame, mz_tol=20, - matching_mode="centroid", + matching_mode="closest", )->Tuple[pd.DataFrame, float, float]: """ @@ -277,20 +277,21 @@ def match_ms2( float: Spearman correlation """ frag_df = frag_df.copy() - spec_df.sort_values('mz_values', inplace=True) - tols = spec_df.mz_values.values*mz_tol*1e-6 - if matching_mode == 'profile': - matched_idxes = match_profile_mz( + spec_df = spec_df.sort_values('mz_values') + tols = frag_df.mz_values.values*mz_tol*1e-6 + if matching_mode == 'highest': + matched_idxes = match_highest_peaks( spec_df.mz_values.values, + spec_df.intensity_values.values, frag_df.mz_values.values, tols, - spec_df.intensity_values.values, ) else: - matched_idxes = match_centroid_mz( + matched_idxes = match_closest_peaks( spec_df.mz_values.values, + spec_df.intensity_values.values, frag_df.mz_values.values, - tols + tols, ) matched_intens = spec_df.intensity_values.values[matched_idxes] matched_intens[matched_idxes==-1] = 0 From 42a3f65b1c9d09e4efe9c97ccd1769d5e4dccb2d Mon Sep 17 00:00:00 2001 From: "Zeng, Wen-Feng" Date: Tue, 14 Feb 2023 15:59:37 +0100 Subject: [PATCH 44/55] use ppm or not --- alphaviz/contrib/ms2_plot.py | 6 +++--- alphaviz/contrib/ms_viz.py | 15 +++++++++----- alphaviz/contrib/peptdeep_utils.py | 12 +++++++---- alphaviz/contrib/xic_plot.py | 33 +++++++++++++++++++----------- 4 files changed, 42 insertions(+), 24 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index f0f22fa..87329c8 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -163,7 +163,7 @@ def __init__(self, fig_subplots, row): self.hovertemplate = ( '%{hovertext}
' 'm/z: %{x}
' - 'Mass err (ppm): %{y}' + 'Mass err: %{y}' ) def plot(self, plot_df): @@ -174,7 +174,7 @@ def plot(self, plot_df): plot_df, 'y', color_map['y'] ) self.fig.update_yaxes( - title_text='ppm', + title_text='m/z err', row=self.row,col=self.col ) return self.fig @@ -188,7 +188,7 @@ def _plot_one_ion(self, _plot_scatter( self.fig, df.mz_values, - df.mass_dev_ppm.round(4), + df.mass_dev.round(4), color=color, marker_size=5, hovertext=df.ions, diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/contrib/ms_viz.py index 22c80fd..9566a2b 100644 --- a/alphaviz/contrib/ms_viz.py +++ b/alphaviz/contrib/ms_viz.py @@ -24,8 +24,10 @@ class MS_Viz: _min_frag_mz:float = 200.0 _labeled_sites = ['K','N-term'] remove_unlabeled_fragments = False - ms2_ppm_tol=20.0 - ms1_ppm_tol=20.0 + ms1_use_ppm = True + ms2_use_ppm = True + ms2_tol=20.0 + ms1_tol=20.0 rt_sec_tol_to_slice_spectrum = 3.0 im_tol_to_slice_spectrum = 0.05 find_closest_ms2_by_rt_sec = True @@ -172,8 +174,10 @@ def plot_elution_profile(self, plotly Figure object return by `alphaviz.plotting.plot_elution_profile` """ - self.xic_1d_plot.ms1_ppm_tol = self.ms1_ppm_tol - self.xic_1d_plot.ms2_ppm_tol = self.ms2_ppm_tol + self.xic_1d_plot.ms1_tol = self.ms1_tol + self.xic_1d_plot.ms1_use_ppm = self.ms1_use_ppm + self.xic_1d_plot.ms2_tol = self.ms2_tol + self.xic_1d_plot.ms2_use_ppm = self.ms2_use_ppm return self.xic_1d_plot.plot( self.tims_data, pep_frag_df=pep_frag_df, @@ -230,7 +234,8 @@ def plot_mirror_ms2(self, spec_df['intensity_values'] = spec_df.intensity_values.astype(np.float64) plot_df, pcc, spc = match_ms2( spec_df=spec_df, frag_df=frag_df, - mz_tol=self.ms2_ppm_tol, + use_ppm=self.ms2_use_ppm, + mz_tol=self.ms2_tol, matching_mode=matching_mode, ) diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 4fa112f..6d0771c 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -255,8 +255,9 @@ def match_tims_ms2_for_tuning( def match_ms2( spec_df: pd.DataFrame, - frag_df: pd.DataFrame, + frag_df: pd.DataFrame, mz_tol=20, + use_ppm=True, matching_mode="closest", )->Tuple[pd.DataFrame, float, float]: """ @@ -278,7 +279,10 @@ def match_ms2( """ frag_df = frag_df.copy() spec_df = spec_df.sort_values('mz_values') - tols = frag_df.mz_values.values*mz_tol*1e-6 + if use_ppm: + tols = frag_df.mz_values.values*mz_tol*1e-6 + else: + tols = np.full_like(frag_df.mz_values, mz_tol) if matching_mode == 'highest': matched_idxes = match_highest_peaks( spec_df.mz_values.values, @@ -298,14 +302,14 @@ def match_ms2( matched_mzs = spec_df.mz_values.values[matched_idxes] mass_errs = ( matched_mzs-frag_df.mz_values.values - )/frag_df.mz_values.values*1e6 + )/(frag_df.mz_values.values*1e6 if use_ppm else 1.0) mass_errs[matched_idxes==-1] = 0 matched_mzs[matched_idxes==-1] = 0 matched_df = frag_df.copy() matched_df['mz_values'] = matched_mzs matched_df['intensity_values'] = matched_intens - matched_df['mass_dev_ppm'] = mass_errs + matched_df['mass_dev'] = mass_errs matched_df = matched_df[matched_intens>0] if len(matched_df) == 0: diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index ae8b794..44da1b6 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -23,8 +23,10 @@ class XIC_1D_Plot(): colorscale_sequential="Viridis" theme_template='plotly_white' min_frag_mz = 200 - ms1_ppm_tol = 20.0 - ms2_ppm_tol = 20.0 + ms1_use_ppm = True + ms1_tol = 20.0 + ms2_use_ppm = True + ms2_tol = 20.0 rt_sec_win = 30.0 im_win = 0.05 view_dim = 'rt' # or 'im' @@ -160,15 +162,19 @@ def _add_elution_profile(self, ) ms1_prec_mz_slice = slice( pep_frag_df['precursor_mz'].values[0] - * (1 - self.ms1_ppm_tol / 10**6), + * (1 - self.ms1_tol / 10**6) if self.ms1_use_ppm + else pep_frag_df['precursor_mz'].values[0] - self.ms1_tol, pep_frag_df['precursor_mz'].values[0] - * (1 + self.ms1_ppm_tol / 10**6) + * (1 + self.ms1_tol / 10**6) if self.ms1_use_ppm + else pep_frag_df['precursor_mz'].values[0] + self.ms1_tol ) ms2_prec_mz_slice = slice( pep_frag_df['precursor_mz'].values[0] - * (1 - self.ms2_ppm_tol / 10**6), + * (1 - self.ms2_tol / 10**6) if self.ms2_use_ppm + else pep_frag_df['precursor_mz'].values[0] - self.ms2_tol, pep_frag_df['precursor_mz'].values[0] - * (1 + self.ms2_ppm_tol / 10**6) + * (1 + self.ms2_tol / 10**6) if self.ms2_use_ppm + else pep_frag_df['precursor_mz'].values[0] - self.ms2_tol ) if len(pep_frag_df) + 2 <= len( @@ -251,11 +257,12 @@ def _add_elution_profile(self, marker_color=dict(color=colors_set[0]) ) + m1_mz = pep_frag_df['precursor_mz'].values[0]+1.0033/pep_frag_df['charge'].values[0] ms1_prec_m1_slice = slice( - (pep_frag_df['precursor_mz'].values[0]+1.0033/pep_frag_df['charge'].values[0]) - * (1 - self.ms1_ppm_tol / 10**6), - (pep_frag_df['precursor_mz'].values[0]+1.0033/pep_frag_df['charge'].values[0]) - * (1 + self.ms1_ppm_tol / 10**6) + m1_mz * (1 - self.ms1_tol / 10**6) if self.ms1_use_ppm + else m1_mz - self.ms1_tol, + m1_mz * (1 + self.ms1_tol / 10**6) if self.ms1_use_ppm + else m1_mz + self.ms1_tol ) ms1_m1_indices = tims_data[ rt_slice, @@ -315,8 +322,10 @@ def _add_elution_profile(self, im_slice, ms2_prec_mz_slice, slice( - frag_mz * (1 - self.ms2_ppm_tol / 10**6), - frag_mz * (1 + self.ms2_ppm_tol / 10**6) + frag_mz * (1 - self.ms2_tol / 10**6) if self.ms2_use_ppm + else frag_mz - self.ms2_tol, + frag_mz * (1 + self.ms2_tol / 10**6) if self.ms2_use_ppm + else frag_mz + self.ms2_tol ), 'raw' ] From 7631f514d5cf61abd2e5e808a8fbaa43f1ee644e Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 15:45:16 +0100 Subject: [PATCH 45/55] use alpharaw.viz for thermo --- alphaviz/contrib/ms2_plot.py | 78 +++++++++++++++++++----------------- alphaviz/contrib/xic_plot.py | 8 ++-- 2 files changed, 46 insertions(+), 40 deletions(-) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/contrib/ms2_plot.py index 87329c8..192c427 100644 --- a/alphaviz/contrib/ms2_plot.py +++ b/alphaviz/contrib/ms2_plot.py @@ -7,7 +7,7 @@ import plotly.graph_objects as go -from .msplot_utils import _plot_scatter +from alpharaw.viz.plot_utils import plot_scatter color_map:dict = { '-': 'lightgrey', # '-' means umnatched @@ -185,15 +185,16 @@ def _plot_one_ion(self, df = plot_df[ plot_df.ions.str.startswith(ion_type) ].query("intensity_values > 0") - _plot_scatter( - self.fig, - df.mz_values, - df.mass_dev.round(4), - color=color, - marker_size=5, - hovertext=df.ions, - hovertemplate=self.hovertemplate, - name=f"{ion_type} ions", + self.fig.add_trace( + plot_scatter( + df.mz_values, + df.mass_dev.round(4), + color=color, + marker_size=5, + hovertext=df.ions, + hovertemplate=self.hovertemplate, + name=f"{ion_type} ions", + ), row=self.row, col=self.col ) @@ -219,15 +220,16 @@ def plot(self, )->go.Figure: if plot_unmatched_peaks: _df = plot_df[plot_df.ions=="-"] - _plot_scatter( - self.fig, - _df.mz_values, - _df.intensity_values, - color=color_map['-'], - marker_size=1, - hovertext=None, - hovertemplate=None, - name='', + self.fig.add_trace( + plot_scatter( + _df.mz_values, + _df.intensity_values, + color=color_map['-'], + marker_size=1, + hovertext=None, + hovertemplate=None, + name='', + ), row=self.row, col=self.col, ) @@ -267,28 +269,30 @@ def _plot_one_ion_type_scatter(self, plot_df.ions.str.startswith(ion_type) ] _df = df_all.query('intensity_values>0') - _plot_scatter( - self.fig, - _df.mz_values, - _df.intensity_values, - color=color_map[ion_type], - marker_size=1, - hovertext=_df.ions, - hovertemplate=self.hovertemplate, - name='', + self.fig.add_trace( + plot_scatter( + _df.mz_values, + _df.intensity_values, + color=color_map[ion_type], + marker_size=1, + hovertext=_df.ions, + hovertemplate=self.hovertemplate, + name='', + ), row=self.row, col=self.col, ) _df = df_all.query('intensity_values<0') - _plot_scatter( - self.fig, - _df.mz_values, - _df.intensity_values, - color=color_map[ion_type], - marker_size=1, - hovertext=_df.ions, - hovertemplate=self.hovertemplate, - name='', + self.fig.add_trace( + plot_scatter( + _df.mz_values, + _df.intensity_values, + color=color_map[ion_type], + marker_size=1, + hovertext=_df.ions, + hovertemplate=self.hovertemplate, + name='', + ), row=self.row, col=self.col, ) diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 44da1b6..65357a7 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -12,9 +12,11 @@ ) from alphaviz.contrib.msplot_utils import ( - _plot_line, _plot_line_fast + _plot_line ) +from alpharaw.viz.plot_utils import plot_line_fast + class XIC_1D_Plot(): # hovermode = "x" | "y" | "closest" | False | "x unified" | "y unified" hovermode = 'closest' @@ -82,10 +84,10 @@ def _add_trace_fast(self, ): if len(selected_indices) == 0: return fig.add_trace( - _plot_line_fast( + plot_line_fast( tims_data, selected_indices, view_indices, - label=label, + name=label, legend_group=legend_group, marker_color=marker_color, view_dim=self.view_dim, From 8e78b99ca43b45b11a8d5b1e004839ccfcf8a5d9 Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 15:52:24 +0100 Subject: [PATCH 46/55] add example notebook --- nbs/test_contrib.ipynb | 3549 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 3549 insertions(+) create mode 100644 nbs/test_contrib.ipynb diff --git a/nbs/test_contrib.ipynb b/nbs/test_contrib.ipynb new file mode 100644 index 0000000..d2c9377 --- /dev/null +++ b/nbs/test_contrib.ipynb @@ -0,0 +1,3549 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "%reload_ext autoreload\n", + "%autoreload 2" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2023-12-13 21:24:00> WARNING: Temp mmap arrays are written to C:\\Users\\maxquant\\AppData\\Local\\Temp\\temp_mmap_npr6c15j. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 276840972288\n" + ] + } + ], + "source": [ + "# checkout this branch https://github.com/MannLabs/alphaviz/tree/peptdeep_latest\n", + "from alphaviz.contrib.ms_viz import MS_Viz\n", + "\n", + "from peptdeep.pretrained_models import ModelManager\n", + "\n", + "model_mgr = ModelManager(mask_modloss=True)\n", + "model_mgr.load_installed_models(\"phos\")\n", + "ms_viz = MS_Viz(model_mgr)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "# path to the .raw folder or .hdf file\n", + "raw_name = r\"yanliu_20180406_Phos_Noco_5\"\n", + "raw_file = r'd:\\AlphaDeepData\\DeepPhospho\\Phos_PXD017476\\raw\\yanliu_20180406_Phos_Noco_5.raw'\n", + "hdf = raw_file+\".hdf\"\n", + "# path to the DIA-NN output folder\n", + "diann_tsv = r'D:\\AlphaDeepData\\DeepPhospho\\Phos_PXD017476\\diann\\diann-report.tsv'\n", + "model_mgr.instrument = 'QE'\n", + "model_mgr.nce = 30" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "\n", + "if os.path.isfile(hdf):\n", + " ms_viz.load_ms_data(hdf, \"alpharaw_hdf\", dda=False)\n", + "else:\n", + " ms_viz.load_ms_data(raw_file, 'thermo_raw', dda=False)\n", + " ms_viz.tims_match.raw_data.save_hdf(hdf)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "tims = ms_viz.tims_data" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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raw_namesequencechargertrt_startrt_stopmobilityproteinsuniprot_idsgenesscan_numscorefdrspec_idxmodsmod_sitesnAArt_normprecursor_mzccs
0yanliu_20180406_Phos_Noco_5MSFSSLK266.092265.470466.36590MERL_HUMANP35240NF2473650.9952910.00036447364Phospho@S270.492663440.1877300.0
1yanliu_20180406_Phos_Noco_5VNLSPNR227.109226.690327.51310IRS1_HUMANP35568IRS1195250.9981350.00022119524Phospho@S470.202077440.2078420.0
2yanliu_20180406_Phos_Noco_5TKPIWTR243.145342.424943.48740H90B2_HUMAN;HS902_HUMAN;HS90A_HUMAN;HS90B_HUMANQ14568;Q58FG0;P08238;Q58FF8;P07900HSP90AA1;HSP90AA2P;HSP90AB1;HSP90AB2P311690.9629360.00240631168Phospho@T170.321613491.2495100.0
3yanliu_20180406_Phos_Noco_5TCFSPNR228.394927.937528.81600EIF3F_HUMANO00303EIF3F204080.9707950.00201920407Carbamidomethyl@C;Phospho@S2;470.211661481.1835100.0
4yanliu_20180406_Phos_Noco_5NSPLVSR222.141821.914522.36930MDHM_HUMANP40926MDH2161240.9981210.00022116123Phospho@S270.165049426.7023930.0
...............................................................
34528yanliu_20180406_Phos_Noco_5LDIPDLMNEGSPVPIETGNVNIVGISYQPR3125.5330125.2510125.94900CRBG3_HUMANQ68DQ2CRYBG3899980.9992440.00019689997Phospho@S11300.9357451106.5422960.0
34529yanliu_20180406_Phos_Noco_5AGEPNSPDAEEANSPDVTAGCDPAGVHPPR257.604757.160658.32180NSUN2_HUMANQ08J23NSUN2412790.9976310.00026341278Phospho@T;Carbamidomethyl@C18;21300.4293961547.6458450.0
34530yanliu_20180406_Phos_Noco_5AGEPNSPDAEEANSPDVTAGCDPAGVHPPR258.820358.102659.53940NSUN2_HUMANQ08J23NSUN2421590.9905960.00061242158Carbamidomethyl@C21300.4384571507.6626790.0
34531yanliu_20180406_Phos_Noco_5HDDSSDNFCEADDIQSPEAEYVDLLLNPER3119.4340118.9650119.65900ERO1A_HUMANQ96HE7ERO1A857990.9996420.00015185798Carbamidomethyl@C9300.8902821165.1705940.0
34532yanliu_20180406_Phos_Noco_5EQSETTAEGGQGQAQEGPAQPGEPEAEGSR436.267336.053336.58840RIN1_HUMANQ13671RIN1260690.9984900.00022126068300.270343753.8316910.0
\n", + "

34533 rows × 20 columns

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" + ], + "text/plain": [ + " raw_name sequence charge \n", + "0 yanliu_20180406_Phos_Noco_5 MSFSSLK 2 \\\n", + "1 yanliu_20180406_Phos_Noco_5 VNLSPNR 2 \n", + "2 yanliu_20180406_Phos_Noco_5 TKPIWTR 2 \n", + "3 yanliu_20180406_Phos_Noco_5 TCFSPNR 2 \n", + "4 yanliu_20180406_Phos_Noco_5 NSPLVSR 2 \n", + "... ... ... ... \n", + "34528 yanliu_20180406_Phos_Noco_5 LDIPDLMNEGSPVPIETGNVNIVGISYQPR 3 \n", + "34529 yanliu_20180406_Phos_Noco_5 AGEPNSPDAEEANSPDVTAGCDPAGVHPPR 2 \n", + "34530 yanliu_20180406_Phos_Noco_5 AGEPNSPDAEEANSPDVTAGCDPAGVHPPR 2 \n", + "34531 yanliu_20180406_Phos_Noco_5 HDDSSDNFCEADDIQSPEAEYVDLLLNPER 3 \n", + "34532 yanliu_20180406_Phos_Noco_5 EQSETTAEGGQGQAQEGPAQPGEPEAEGSR 4 \n", + "\n", + " rt rt_start rt_stop mobility \n", + "0 66.0922 65.4704 66.3659 0 \\\n", + "1 27.1092 26.6903 27.5131 0 \n", + "2 43.1453 42.4249 43.4874 0 \n", + "3 28.3949 27.9375 28.8160 0 \n", + "4 22.1418 21.9145 22.3693 0 \n", + "... ... ... ... ... \n", + "34528 125.5330 125.2510 125.9490 0 \n", + "34529 57.6047 57.1606 58.3218 0 \n", + "34530 58.8203 58.1026 59.5394 0 \n", + "34531 119.4340 118.9650 119.6590 0 \n", + "34532 36.2673 36.0533 36.5884 0 \n", + "\n", + " proteins \n", + "0 MERL_HUMAN \\\n", + "1 IRS1_HUMAN \n", + "2 H90B2_HUMAN;HS902_HUMAN;HS90A_HUMAN;HS90B_HUMAN \n", + "3 EIF3F_HUMAN \n", + "4 MDHM_HUMAN \n", + "... ... \n", + "34528 CRBG3_HUMAN \n", + "34529 NSUN2_HUMAN \n", + "34530 NSUN2_HUMAN \n", + "34531 ERO1A_HUMAN \n", + "34532 RIN1_HUMAN \n", + "\n", + " uniprot_ids \n", + "0 P35240 \\\n", + "1 P35568 \n", + "2 Q14568;Q58FG0;P08238;Q58FF8;P07900 \n", + "3 O00303 \n", + "4 P40926 \n", + "... ... \n", + "34528 Q68DQ2 \n", + "34529 Q08J23 \n", + "34530 Q08J23 \n", + "34531 Q96HE7 \n", + "34532 Q13671 \n", + "\n", + " genes scan_num score fdr \n", + "0 NF2 47365 0.995291 0.000364 \\\n", + "1 IRS1 19525 0.998135 0.000221 \n", + "2 HSP90AA1;HSP90AA2P;HSP90AB1;HSP90AB2P 31169 0.962936 0.002406 \n", + "3 EIF3F 20408 0.970795 0.002019 \n", + "4 MDH2 16124 0.998121 0.000221 \n", + "... ... ... ... ... \n", + "34528 CRYBG3 89998 0.999244 0.000196 \n", + "34529 NSUN2 41279 0.997631 0.000263 \n", + "34530 NSUN2 42159 0.990596 0.000612 \n", + "34531 ERO1A 85799 0.999642 0.000151 \n", + "34532 RIN1 26069 0.998490 0.000221 \n", + "\n", + " spec_idx mods mod_sites nAA rt_norm \n", + "0 47364 Phospho@S 2 7 0.492663 \\\n", + "1 19524 Phospho@S 4 7 0.202077 \n", + "2 31168 Phospho@T 1 7 0.321613 \n", + "3 20407 Carbamidomethyl@C;Phospho@S 2;4 7 0.211661 \n", + "4 16123 Phospho@S 2 7 0.165049 \n", + "... ... ... ... ... ... \n", + "34528 89997 Phospho@S 11 30 0.935745 \n", + "34529 41278 Phospho@T;Carbamidomethyl@C 18;21 30 0.429396 \n", + "34530 42158 Carbamidomethyl@C 21 30 0.438457 \n", + "34531 85798 Carbamidomethyl@C 9 30 0.890282 \n", + "34532 26068 30 0.270343 \n", + "\n", + " precursor_mz ccs \n", + "0 440.187730 0.0 \n", + "1 440.207842 0.0 \n", + "2 491.249510 0.0 \n", + "3 481.183510 0.0 \n", + "4 426.702393 0.0 \n", + "... ... ... \n", + "34528 1106.542296 0.0 \n", + "34529 1547.645845 0.0 \n", + "34530 1507.662679 0.0 \n", + "34531 1165.170594 0.0 \n", + "34532 753.831691 0.0 \n", + "\n", + "[34533 rows x 20 columns]" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "ms_viz.load_psms(\n", + " diann_tsv, 'diann', \n", + ")\n", + "ms_viz.psm_df" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Plot" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "hovertemplate": "%{hovertext}
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"linecolor": "#EBF0F8", + "showbackground": true, + "ticks": "", + "zerolinecolor": "#EBF0F8" + } + }, + "shapedefaults": { + "line": { + "color": "#2a3f5f" + } + }, + "ternary": { + "aaxis": { + "gridcolor": "#DFE8F3", + "linecolor": "#A2B1C6", + "ticks": "" + }, + "baxis": { + "gridcolor": "#DFE8F3", + "linecolor": "#A2B1C6", + "ticks": "" + }, + "bgcolor": "white", + "caxis": { + "gridcolor": "#DFE8F3", + "linecolor": "#A2B1C6", + "ticks": "" + } + }, + "title": { + "x": 0.05 + }, + "xaxis": { + "automargin": true, + "gridcolor": "#EBF0F8", + "linecolor": "#EBF0F8", + "ticks": "", + "title": { + "standoff": 15 + }, + "zerolinecolor": "#EBF0F8", + "zerolinewidth": 2 + }, + "yaxis": { + "automargin": true, + "gridcolor": "#EBF0F8", + "linecolor": "#EBF0F8", + "ticks": "", + "title": { + "standoff": 15 + }, + "zerolinecolor": "#EBF0F8", + "zerolinewidth": 2 + } + } + }, + "title": { + "text": "_EDGEDENEEGTASEHGGQNK_,3 PCC=0.691", + "yanchor": "bottom" + }, + "xaxis": { + "anchor": "y", + "domain": [ + 0, + 1 + ], + "matches": "x", + "visible": false + }, + "xaxis2": { + "anchor": "y2", + "domain": [ + 0, + 1 + ], + "matches": "x" + }, + "xaxis3": { + "anchor": "y3", + "domain": [ + 0, + 1 + ], + "matches": "x" + }, + "yaxis": { + "anchor": "x", + "domain": [ + 0.875, + 1 + ], + "range": [ + -1.1, + 1.1 + ], + "title": { + "text": "intensity" + }, + "visible": false + }, + "yaxis2": { + "anchor": "x2", + "domain": [ + 0.175, + 0.825 + ], + "title": { + "text": "intensity" + } + }, + "yaxis3": { + "anchor": "x3", + "domain": [ + 0, + 0.125 + ], + "title": { + "text": "m/z err" + } + } + } + } + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "from random import randint\n", + "model_mgr.verbose = False\n", + "ms_viz.remove_unlabeled_fragments = False\n", + "ith_psm = randint(0, len(ms_viz.psm_df)-1)\n", + "peptide_info_0 = ms_viz.predict_one_pep_frag_df(\n", + " ms_viz.psm_df.iloc[ith_psm]\n", + ")\n", + "ms2_fig = ms_viz.plot_mirror_ms2(\n", + " peptide_info_0,\n", + " plot_unmatched_peaks=False,\n", + ")\n", + "ms2_fig.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "base", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.12" + }, + "toc": { + "base_numbering": 1, + "nav_menu": {}, + "number_sections": true, + "sideBar": true, + "skip_h1_title": false, + "title_cell": "Table of Contents", + "title_sidebar": "Contents", + "toc_cell": false, + "toc_position": {}, + "toc_section_display": true, + "toc_window_display": false + }, + "vscode": { + "interpreter": { + "hash": "af8259ad5c1c9c7a69bd6ea085234cf8fd3a6a37a71ca551828b314c4d89b0ad" + } + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} From 59c9b8316198110f85080db1a96890f04941db8e Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 15:55:57 +0100 Subject: [PATCH 47/55] update --- misc/bumpversion.cfg => bumpversion.cfg | 0 nbs/test_contrib.ipynb | 1 - 2 files changed, 1 deletion(-) rename misc/bumpversion.cfg => bumpversion.cfg (100%) diff --git a/misc/bumpversion.cfg b/bumpversion.cfg similarity index 100% rename from misc/bumpversion.cfg rename to bumpversion.cfg diff --git a/nbs/test_contrib.ipynb b/nbs/test_contrib.ipynb index d2c9377..dfa6d8f 100644 --- a/nbs/test_contrib.ipynb +++ b/nbs/test_contrib.ipynb @@ -24,7 +24,6 @@ } ], "source": [ - "# checkout this branch https://github.com/MannLabs/alphaviz/tree/peptdeep_latest\n", "from alphaviz.contrib.ms_viz import MS_Viz\n", "\n", "from peptdeep.pretrained_models import ModelManager\n", From 1ca82659c187c1f89238042802614b9387aa7f28 Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 16:25:01 +0100 Subject: [PATCH 48/55] peptdeep upgraded --- alphaviz/contrib/reader_utils.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/alphaviz/contrib/reader_utils.py b/alphaviz/contrib/reader_utils.py index 05e05d1..9740ad6 100644 --- a/alphaviz/contrib/reader_utils.py +++ b/alphaviz/contrib/reader_utils.py @@ -18,8 +18,8 @@ from alpharaw.ms_data_base import ms_reader_provider -from peptdeep.psm_frag_reader.library_frag_reader import ( - SpectronautMSMSReader +from alphabase.spectral_library.reader import ( + LibraryReaderBase ) from peptdeep.psm_frag_reader.maxquant_frag_reader import ( MaxQuantMSMSReader @@ -140,9 +140,8 @@ def _get_psm_reader( max_frag_charge=max_frag_charge ) elif psm_type.lower() in ['swath','spectroanut']: - reader = SpectronautMSMSReader( - frag_types=frag_types, - max_frag_charge=max_frag_charge + reader = LibraryReaderBase( + charged_frag_types=frag_types, ) else: reader = psm_reader_provider.get_reader(psm_type) From 32448ef3e159536a665b43c230c0b9e5655c58e6 Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 19:39:08 +0100 Subject: [PATCH 49/55] add xic plot example --- alphaviz/contrib/peptdeep_utils.py | 13 +- alphaviz/contrib/xic_plot.py | 6 +- nbs/test_contrib.ipynb | 50179 ++++++++++++++++++++++++++- 3 files changed, 49445 insertions(+), 753 deletions(-) diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/contrib/peptdeep_utils.py index 6d0771c..6dc250e 100644 --- a/alphaviz/contrib/peptdeep_utils.py +++ b/alphaviz/contrib/peptdeep_utils.py @@ -300,10 +300,17 @@ def match_ms2( matched_intens = spec_df.intensity_values.values[matched_idxes] matched_intens[matched_idxes==-1] = 0 matched_mzs = spec_df.mz_values.values[matched_idxes] - mass_errs = ( + + mass_err_Da = ( matched_mzs-frag_df.mz_values.values - )/(frag_df.mz_values.values*1e6 if use_ppm else 1.0) - mass_errs[matched_idxes==-1] = 0 + ) + mass_err_Da[matched_idxes==-1] = 0 + mass_err_ppm = mass_err_Da/frag_df.mz_values.values*1e6 + if use_ppm: + mass_errs = mass_err_ppm + else: + mass_errs = mass_err_Da + matched_mzs[matched_idxes==-1] = 0 matched_df = frag_df.copy() diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index 65357a7..a5c015b 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -12,11 +12,9 @@ ) from alphaviz.contrib.msplot_utils import ( - _plot_line + _plot_line, _plot_line_fast ) -from alpharaw.viz.plot_utils import plot_line_fast - class XIC_1D_Plot(): # hovermode = "x" | "y" | "closest" | False | "x unified" | "y unified" hovermode = 'closest' @@ -84,7 +82,7 @@ def _add_trace_fast(self, ): if len(selected_indices) == 0: return fig.add_trace( - plot_line_fast( + _plot_line_fast( tims_data, selected_indices, view_indices, name=label, diff --git a/nbs/test_contrib.ipynb b/nbs/test_contrib.ipynb index dfa6d8f..f41cdf0 100644 --- a/nbs/test_contrib.ipynb +++ b/nbs/test_contrib.ipynb @@ -14,15 +14,7 @@ "cell_type": "code", "execution_count": 2, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "2023-12-13 21:24:00> WARNING: Temp mmap arrays are written to C:\\Users\\maxquant\\AppData\\Local\\Temp\\temp_mmap_npr6c15j. Cleanup of this folder is OS dependant, and might need to be triggered manually! Current space: 276840972288\n" - ] - } - ], + "outputs": [], "source": [ "from alphaviz.contrib.ms_viz import MS_Viz\n", "\n", @@ -501,7 +493,76 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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"xaxis": { "anchor": "y", "domain": [ 0, 1 - ], - "matches": "x", - "visible": false - }, - "xaxis2": { - "anchor": "y2", - "domain": [ - 0, - 1 - ], - "matches": "x" - }, - "xaxis3": { - "anchor": "y3", - "domain": [ - 0, - 1 - ], - "matches": "x" + ] }, "yaxis": { "anchor": "x", - "domain": [ - 0.875, - 1 - ], - "range": [ - -1.1, - 1.1 - ], - "title": { - "text": "intensity" - }, - "visible": false - }, - "yaxis2": { - "anchor": "x2", - "domain": [ - 0.175, - 0.825 - ], - "title": { - "text": "intensity" - } - }, - "yaxis3": { - "anchor": "x3", "domain": [ 0, - 0.125 - ], - "title": { - "text": "m/z err" - } + 1 + ] } } } @@ -3484,18 +52178,11 @@ } ], "source": [ - "from random import randint\n", - "model_mgr.verbose = False\n", - "ms_viz.remove_unlabeled_fragments = False\n", - "ith_psm = randint(0, len(ms_viz.psm_df)-1)\n", - "peptide_info_0 = ms_viz.predict_one_pep_frag_df(\n", - " ms_viz.psm_df.iloc[ith_psm]\n", - ")\n", - "ms2_fig = ms_viz.plot_mirror_ms2(\n", - " peptide_info_0,\n", - " plot_unmatched_peaks=False,\n", - ")\n", - "ms2_fig.show()" + "ms_viz.xic_1d_plot.rt_sec_win = 120\n", + "ms_viz.plot_elution_profile(\n", + " pep_frag_df,\n", + " include_ms1=False\n", + ")" ] }, { From 346d736b44cc20eab206776d0d0bccb7862c2cec Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 19:40:27 +0100 Subject: [PATCH 50/55] add xic plot example --- alphaviz/contrib/xic_plot.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/contrib/xic_plot.py index a5c015b..44da1b6 100644 --- a/alphaviz/contrib/xic_plot.py +++ b/alphaviz/contrib/xic_plot.py @@ -85,7 +85,7 @@ def _add_trace_fast(self, _plot_line_fast( tims_data, selected_indices, view_indices, - name=label, + label=label, legend_group=legend_group, marker_color=marker_color, view_dim=self.view_dim, From 1d11c09b45cc13d892c47e91cfb2018ff7f6be26 Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 19:59:16 +0100 Subject: [PATCH 51/55] contrib->thermo --- alphaviz/{contrib => thermo}/ms2_plot.py | 0 alphaviz/{contrib => thermo}/ms_viz.py | 0 alphaviz/{contrib => thermo}/msplot_utils.py | 0 alphaviz/{contrib => thermo}/peptdeep_utils.py | 0 alphaviz/{contrib => thermo}/reader_utils.py | 0 alphaviz/{contrib => thermo}/xic_plot.py | 0 nbs/{test_contrib.ipynb => test_thermo.ipynb} | 2 +- 7 files changed, 1 insertion(+), 1 deletion(-) rename alphaviz/{contrib => thermo}/ms2_plot.py (100%) rename alphaviz/{contrib => thermo}/ms_viz.py (100%) rename alphaviz/{contrib => thermo}/msplot_utils.py (100%) rename alphaviz/{contrib => thermo}/peptdeep_utils.py (100%) rename alphaviz/{contrib => thermo}/reader_utils.py (100%) rename alphaviz/{contrib => thermo}/xic_plot.py (100%) rename nbs/{test_contrib.ipynb => test_thermo.ipynb} (99%) diff --git a/alphaviz/contrib/ms2_plot.py b/alphaviz/thermo/ms2_plot.py similarity index 100% rename from alphaviz/contrib/ms2_plot.py rename to alphaviz/thermo/ms2_plot.py diff --git a/alphaviz/contrib/ms_viz.py b/alphaviz/thermo/ms_viz.py similarity index 100% rename from alphaviz/contrib/ms_viz.py rename to alphaviz/thermo/ms_viz.py diff --git a/alphaviz/contrib/msplot_utils.py b/alphaviz/thermo/msplot_utils.py similarity index 100% rename from alphaviz/contrib/msplot_utils.py rename to alphaviz/thermo/msplot_utils.py diff --git a/alphaviz/contrib/peptdeep_utils.py b/alphaviz/thermo/peptdeep_utils.py similarity index 100% rename from alphaviz/contrib/peptdeep_utils.py rename to alphaviz/thermo/peptdeep_utils.py diff --git a/alphaviz/contrib/reader_utils.py b/alphaviz/thermo/reader_utils.py similarity index 100% rename from alphaviz/contrib/reader_utils.py rename to alphaviz/thermo/reader_utils.py diff --git a/alphaviz/contrib/xic_plot.py b/alphaviz/thermo/xic_plot.py similarity index 100% rename from alphaviz/contrib/xic_plot.py rename to alphaviz/thermo/xic_plot.py diff --git a/nbs/test_contrib.ipynb b/nbs/test_thermo.ipynb similarity index 99% rename from nbs/test_contrib.ipynb rename to nbs/test_thermo.ipynb index f41cdf0..ee497c1 100644 --- a/nbs/test_contrib.ipynb +++ b/nbs/test_thermo.ipynb @@ -16,7 +16,7 @@ "metadata": {}, "outputs": [], "source": [ - "from alphaviz.contrib.ms_viz import MS_Viz\n", + "from alphaviz.thermo.ms_viz import MS_Viz\n", "\n", "from peptdeep.pretrained_models import ModelManager\n", "\n", From ccbe2d4ffd1a3d0b16620c11231a1a0eeb94bcca Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 20:03:23 +0100 Subject: [PATCH 52/55] use .bumpversion.cfg --- .bumpversion.cfg | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) create mode 100644 .bumpversion.cfg diff --git a/.bumpversion.cfg b/.bumpversion.cfg new file mode 100644 index 0000000..e1ebbc7 --- /dev/null +++ b/.bumpversion.cfg @@ -0,0 +1,30 @@ +[bumpversion] +current_version = 1.1.15 +commit = True +tag = False +parse = (?P\d+)\.(?P\d+)\.(?P\d+)(\-(?P[a-z]+)(?P\d+))? +serialize = + {major}.{minor}.{patch} + {major}.{minor}.{patch} + +[bumpversion:part:release] + +[bumpversion:part:build] + +[bumpversion:file:../alphaviz/__init__.py] + +[bumpversion:file:../release/one_click_linux_gui/control] + +[bumpversion:file:../release/one_click_linux_gui/create_installer_linux.sh] + +[bumpversion:file:../release/one_click_macos_gui/distribution.xml] + +[bumpversion:file:../release/one_click_macos_gui/Info.plist] + +[bumpversion:file:../release/one_click_macos_gui/create_installer_macos.sh] + +[bumpversion:file:../release/one_click_windows_gui/create_installer_windows.sh] + +[bumpversion:file:../release/one_click_windows_gui/alphaviz_innoinstaller.iss] +search = {current_version} +replace = {new_version} From 9b55028286b022d2e514e3c97fd67f4a22dcc60a Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 20:03:55 +0100 Subject: [PATCH 53/55] move bumpversion.cfg to .bumpversion.cfg --- bumpversion.cfg | 30 ------------------------------ 1 file changed, 30 deletions(-) delete mode 100644 bumpversion.cfg diff --git a/bumpversion.cfg b/bumpversion.cfg deleted file mode 100644 index e1ebbc7..0000000 --- a/bumpversion.cfg +++ /dev/null @@ -1,30 +0,0 @@ -[bumpversion] -current_version = 1.1.15 -commit = True -tag = False -parse = (?P\d+)\.(?P\d+)\.(?P\d+)(\-(?P[a-z]+)(?P\d+))? -serialize = - {major}.{minor}.{patch} - {major}.{minor}.{patch} - -[bumpversion:part:release] - -[bumpversion:part:build] - -[bumpversion:file:../alphaviz/__init__.py] - -[bumpversion:file:../release/one_click_linux_gui/control] - -[bumpversion:file:../release/one_click_linux_gui/create_installer_linux.sh] - -[bumpversion:file:../release/one_click_macos_gui/distribution.xml] - -[bumpversion:file:../release/one_click_macos_gui/Info.plist] - -[bumpversion:file:../release/one_click_macos_gui/create_installer_macos.sh] - -[bumpversion:file:../release/one_click_windows_gui/create_installer_windows.sh] - -[bumpversion:file:../release/one_click_windows_gui/alphaviz_innoinstaller.iss] -search = {current_version} -replace = {new_version} From fd66cf7ce1cf8af2c66389a31e07392293df2531 Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 20:04:59 +0100 Subject: [PATCH 54/55] move .bumpversion.cfg out of misc --- .bumpversion.cfg | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/.bumpversion.cfg b/.bumpversion.cfg index e1ebbc7..b8c191c 100644 --- a/.bumpversion.cfg +++ b/.bumpversion.cfg @@ -11,20 +11,20 @@ serialize = [bumpversion:part:build] -[bumpversion:file:../alphaviz/__init__.py] +[bumpversion:file:./alphaviz/__init__.py] -[bumpversion:file:../release/one_click_linux_gui/control] +[bumpversion:file:./release/one_click_linux_gui/control] -[bumpversion:file:../release/one_click_linux_gui/create_installer_linux.sh] +[bumpversion:file:./release/one_click_linux_gui/create_installer_linux.sh] -[bumpversion:file:../release/one_click_macos_gui/distribution.xml] +[bumpversion:file:./release/one_click_macos_gui/distribution.xml] -[bumpversion:file:../release/one_click_macos_gui/Info.plist] +[bumpversion:file:./release/one_click_macos_gui/Info.plist] -[bumpversion:file:../release/one_click_macos_gui/create_installer_macos.sh] +[bumpversion:file:./release/one_click_macos_gui/create_installer_macos.sh] -[bumpversion:file:../release/one_click_windows_gui/create_installer_windows.sh] +[bumpversion:file:./release/one_click_windows_gui/create_installer_windows.sh] -[bumpversion:file:../release/one_click_windows_gui/alphaviz_innoinstaller.iss] +[bumpversion:file:./release/one_click_windows_gui/alphaviz_innoinstaller.iss] search = {current_version} replace = {new_version} From 70cdeb11351e7a149c4ad1f02306a6eb0b2ce58b Mon Sep 17 00:00:00 2001 From: zhouxiexuan Date: Tue, 19 Dec 2023 20:05:05 +0100 Subject: [PATCH 55/55] =?UTF-8?q?Bump=20version:=201.1.15=20=E2=86=92=201.?= =?UTF-8?q?2.0?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .bumpversion.cfg | 2 +- alphaviz/__init__.py | 2 +- release/one_click_linux_gui/control | 2 +- release/one_click_linux_gui/create_installer_linux.sh | 2 +- release/one_click_macos_gui/Info.plist | 4 ++-- release/one_click_macos_gui/create_installer_macos.sh | 4 ++-- release/one_click_macos_gui/distribution.xml | 2 +- release/one_click_windows_gui/alphaviz_innoinstaller.iss | 2 +- release/one_click_windows_gui/create_installer_windows.sh | 2 +- 9 files changed, 11 insertions(+), 11 deletions(-) diff --git a/.bumpversion.cfg b/.bumpversion.cfg index b8c191c..1c6ca83 100644 --- a/.bumpversion.cfg +++ b/.bumpversion.cfg @@ -1,5 +1,5 @@ [bumpversion] -current_version = 1.1.15 +current_version = 1.2.0 commit = True tag = False parse = (?P\d+)\.(?P\d+)\.(?P\d+)(\-(?P[a-z]+)(?P\d+))? diff --git a/alphaviz/__init__.py b/alphaviz/__init__.py index 4ec0dd5..df596f2 100644 --- a/alphaviz/__init__.py +++ b/alphaviz/__init__.py @@ -1,7 +1,7 @@ #!python __project__ = "alphaviz" -__version__ = "1.1.15" +__version__ = "1.2.0" __license__ = "Apache" __description__ = "A interactive Dashboard to explore mass spectrometry data." __author__ = "Eugenia Voytik" diff --git a/release/one_click_linux_gui/control b/release/one_click_linux_gui/control index d800c4b..53e0c5e 100644 --- a/release/one_click_linux_gui/control +++ b/release/one_click_linux_gui/control @@ -1,5 +1,5 @@ Package: alphaviz -Version: 1.1.15 +Version: 1.2.0 Architecture: all Maintainer: Mann Labs Description: alphaviz diff --git a/release/one_click_linux_gui/create_installer_linux.sh b/release/one_click_linux_gui/create_installer_linux.sh index 1c5ce45..8eb7204 100644 --- a/release/one_click_linux_gui/create_installer_linux.sh +++ b/release/one_click_linux_gui/create_installer_linux.sh @@ -17,7 +17,7 @@ python setup.py sdist bdist_wheel # Setting up the local package cd release/one_click_linux_gui # Make sure you include the required extra packages and always use the stable or very-stable options! -pip install "../../dist/alphaviz-1.1.15-py3-none-any.whl[stable,gui-stable]" +pip install "../../dist/alphaviz-1.2.0-py3-none-any.whl[stable,gui-stable]" # Creating the stand-alone pyinstaller folder pip install pyinstaller==4.10 diff --git a/release/one_click_macos_gui/Info.plist b/release/one_click_macos_gui/Info.plist index d353bcd..9fe2dd1 100644 --- a/release/one_click_macos_gui/Info.plist +++ b/release/one_click_macos_gui/Info.plist @@ -9,9 +9,9 @@ CFBundleIconFile alpha_logo.icns CFBundleIdentifier - alphaviz.1.1.15 + alphaviz.1.2.0 CFBundleShortVersionString - 1.1.15 + 1.2.0 CFBundleInfoDictionaryVersion 6.0 CFBundleName diff --git a/release/one_click_macos_gui/create_installer_macos.sh b/release/one_click_macos_gui/create_installer_macos.sh index dc29bcc..988fe4d 100644 --- a/release/one_click_macos_gui/create_installer_macos.sh +++ b/release/one_click_macos_gui/create_installer_macos.sh @@ -20,7 +20,7 @@ python setup.py sdist bdist_wheel # Setting up the local package cd release/one_click_macos_gui -pip install "../../dist/alphaviz-1.1.15-py3-none-any.whl[stable,gui-stable]" +pip install "../../dist/alphaviz-1.2.0-py3-none-any.whl[stable,gui-stable]" # Creating the stand-alone pyinstaller folder pip install pyinstaller==4.10 @@ -40,5 +40,5 @@ cp ../../LICENSE.txt Resources/LICENSE.txt cp ../logos/alpha_logo.png Resources/alpha_logo.png chmod 777 scripts/* -pkgbuild --root dist/alphaviz --identifier de.mpg.biochem.alphaviz.app --version 1.1.15 --install-location /Applications/alphaviz.app --scripts scripts alphaviz.pkg +pkgbuild --root dist/alphaviz --identifier de.mpg.biochem.alphaviz.app --version 1.2.0 --install-location /Applications/alphaviz.app --scripts scripts alphaviz.pkg productbuild --distribution distribution.xml --resources Resources --package-path alphaviz.pkg dist/alphaviz_gui_installer_macos.pkg diff --git a/release/one_click_macos_gui/distribution.xml b/release/one_click_macos_gui/distribution.xml index 491d5b2..3c38a85 100644 --- a/release/one_click_macos_gui/distribution.xml +++ b/release/one_click_macos_gui/distribution.xml @@ -1,6 +1,6 @@ - alphaviz 1.1.15 + alphaviz 1.2.0 diff --git a/release/one_click_windows_gui/alphaviz_innoinstaller.iss b/release/one_click_windows_gui/alphaviz_innoinstaller.iss index f21ca40..fb27ec0 100644 --- a/release/one_click_windows_gui/alphaviz_innoinstaller.iss +++ b/release/one_click_windows_gui/alphaviz_innoinstaller.iss @@ -2,7 +2,7 @@ ; SEE THE DOCUMENTATION FOR DETAILS ON CREATING INNO SETUP SCRIPT FILES! #define MyAppName "alphaviz" -#define MyAppVersion "1.1.15" +#define MyAppVersion "1.2.0" #define MyAppPublisher "Max Planck Institute of Biochemistry and the University of Copenhagen, Mann Labs" #define MyAppURL "https://github.com/MannLabs/alphaviz" #define MyAppExeName "alphaviz_gui.exe" diff --git a/release/one_click_windows_gui/create_installer_windows.sh b/release/one_click_windows_gui/create_installer_windows.sh index 8e2e3da..1a6e630 100644 --- a/release/one_click_windows_gui/create_installer_windows.sh +++ b/release/one_click_windows_gui/create_installer_windows.sh @@ -17,7 +17,7 @@ python setup.py sdist bdist_wheel # Setting up the local package cd release/one_click_windows_gui # Make sure you include the required extra packages and always use the stable or very-stable options! -pip install "../../dist/alphaviz-1.1.15-py3-none-any.whl[stable,gui-stable]" +pip install "../../dist/alphaviz-1.2.0-py3-none-any.whl[stable,gui-stable]" # Creating the stand-alone pyinstaller folder pip install pyinstaller==4.10