add mass chromatogram layout

ComPlat · Oct 18, 2023 · c505ffc · c505ffc
1 parent 2667282
commit c505ffc
Show file tree

Hide file tree

Showing 4 changed files with 22 additions and 2 deletions.
diff --git a/chem_spectra/lib/converter/jcamp/base.py b/chem_spectra/lib/converter/jcamp/base.py
@@ -31,6 +31,7 @@ def __init__(self, path, params=False):
         self.is_emissions = self.__is_emissions()
         self.is_dls_acf = self.__is_dls_acf()
         self.is_dls_intensity = self.__is_dls_intensity()
+        self.is_mass_chromatogram= self.__is_mass_chromatogram()
         self.non_nmr = self.__non_nmr()
         self.ncl = self.__ncl()
         self.simu_peaks = self.__read_simu_peaks()
@@ -81,6 +82,8 @@ def __set_datatype(self):
             return 'DLS ACF'
         elif 'DLS INTENSITY' in dts or 'DLS intensity' in dts:
             return 'DLS intensity'
+        elif 'MASS CHROMATOGRAM' in dts:
+            return 'MASS CHROMATOGRAM'
         return ''
 
     def __typ(self):
@@ -119,6 +122,8 @@ def __typ(self):
             return 'DLS ACF'
         elif 'DLS INTENSITY' in dt or 'DLS intensity' in dt:
             return 'DLS intensity'
+        elif 'MASS CHROMATOGRAM' in dt:
+            return 'MASS CHROMATOGRAM'
         return ''
 
     def __set_dataclass(self):
@@ -145,7 +150,7 @@ def __non_nmr(self):
             'THERMOGRAVIMETRIC ANALYSIS', 'MS', 'X-RAY DIFFRACTION',
             'CYCLIC VOLTAMMETRY', 'SIZE EXCLUSION CHROMATOGRAPHY',
             'CIRCULAR DICHROISM SPECTROSCOPY', 'SORPTION-DESORPTION MEASUREMENT', 'Emissions', 
-            'DLS ACF', 'DLS intensity']
+            'DLS ACF', 'DLS intensity', 'MASS CHROMATOGRAM']
 
     def __is_ir(self):
         return self.typ in ['INFRARED']
@@ -182,6 +187,9 @@ def __is_dls_acf(self):
 
     def __is_dls_intensity(self):
         return self.typ in ['DLS INTENSITY', 'DLS intensity']
+
+    def __is_mass_chromatogram(self):
+        return self.typ in ['MASS CHROMATOGRAM']
 
     def __ncl(self):
         try:

diff --git a/chem_spectra/lib/converter/jcamp/ni.py b/chem_spectra/lib/converter/jcamp/ni.py
@@ -42,6 +42,7 @@ def __init__(self, base):
         self.is_emissions = base.is_emissions if hasattr(base, 'is_emissions') else False
         self.is_dls_acf = base.is_dls_acf if hasattr(base, 'is_dls_acf') else False
         self.is_dls_intensity = base.is_dls_intensity if hasattr(base, 'is_dls_intensity') else False
+        self.is_mass_chromatogram = base.is_mass_chromatogram if hasattr(base, 'is_mass_chromatogram') else False
         self.non_nmr = base.non_nmr
         self.ncl = base.ncl
         self.is_dept = base.is_dept
@@ -108,7 +109,8 @@ def __index_target(self):
             'THERMOGRAVIMETRIC ANALYSIS', 'X-RAY DIFFRACTION',
             'CYCLIC VOLTAMMETRY', 'SIZE EXCLUSION CHROMATOGRAPHY',
             'CIRCULAR DICHROISM SPECTROSCOPY', 'SORPTION-DESORPTION MEASUREMENT',
-            'Emissions', 'EMISSIONS', 'FLUORESCENCE SPECTRUM', 'FL SPECTRUM', 'DLS ACF', 'DLS INTENSITY', 'DLS intensity'
+            'Emissions', 'EMISSIONS', 'FLUORESCENCE SPECTRUM', 'FL SPECTRUM', 'DLS ACF', 'DLS INTENSITY',
+            'DLS intensity', 'MASS CHROMATOGRAM'
         ]
         for tp in target_topics:
             if tp in self.datatypes:

diff --git a/tests/fixtures/source/bagit/mass_chromatogram/mass_chromatogram.zip b/tests/fixtures/source/bagit/mass_chromatogram/mass_chromatogram.zip
diff --git a/tests/lib/converter/bagit/test_bagit_base_converter.py b/tests/lib/converter/bagit/test_bagit_base_converter.py
@@ -9,6 +9,7 @@
 emissions_layout_path = target_dir + 'emissions/emissions.zip'
 dls_acf_layout_path = target_dir + 'dls_acf/dls_acf.zip'
 dls_intensity_layout_path = target_dir + 'dls_intensity/dls_intensity.zip'
+mass_chromatogram_layout_path = target_dir + 'mass_chromatogram/mass_chromatogram.zip'
 
 def assertFileType(file, mimeStr):
     assert mimetypes.guess_type(file.name)[0] == mimeStr
@@ -79,6 +80,15 @@ def test_bagit_convert_to_jcamp_dls_intensity_layout():
         jcamp = converter.data[0]
         assertJcampContent(jcamp, '##DATA TYPE=DLS intensity')
 
+def test_bagit_convert_to_jcamp_mass_chromatogram_layout():
+    with tempfile.TemporaryDirectory() as td:
+        with zipfile.ZipFile(mass_chromatogram_layout_path, 'r') as z:
+            z.extractall(td)
+
+        converter = BagItConveter(td)
+        jcamp = converter.data[0]
+        assertJcampContent(jcamp, '##DATA TYPE=MASS CHROMATOGRAM')
+
 def test_bagit_convert_to_images():
     with tempfile.TemporaryDirectory() as td:
         with zipfile.ZipFile(cv_layout_path, 'r') as z: