CWL_dem1_NMR_Peak_Picking

CWL workflow for NMR spectra Peak Picking
The workflow takes as input a series of 2D ¹H ¹⁵N HSQC NMR spectra and uses nmrpipe tools to convert the spectra in nmrpipe format and performs an automatic peak picking.
This test uses a protein MDM2 with different ligands and peptide and generates a peak list with ¹H and ¹⁵N chemical shift values for each spectrum. The difference among these peak lists can be used to characterize the ligand binding site on the protein.
Test

• Install cwl-runner
• Install docker
• run cwl-runner nmrpipe_workflow.cwl nmrpipe_workflow.yml

The steps contained in the workflow are the following:

1. bruker_to_script: It reads Bruker files format and creates the "convertion script"
2. script_to_fid: runs the "convertion script" in order to convert the data to nmrpipe free formats
3. fid_to_pipe: executes FFT and autophasing on nmrpipe data
4. pipe_to_pick: executes nmrpipe peak-piking algorithm