feat: store scan rate and spectrum direction (#196) (#204)

ComPlat · Jun 25, 2024 · 8144d7f · 8144d7f
1 parent 3635673
commit 8144d7f
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Showing 6 changed files with 17 additions and 3 deletions.
diff --git a/README.md b/README.md
@@ -2,6 +2,7 @@
 
 This backend web service provides NMR/IR/MS processing for jcamp/RAW/mzML files.
 
+![GitHub release (release name instead of tag name)](https://img.shields.io/github/v/release/ComPlat/chem-spectra-app?include_prereleases&label=version)
 ![Python 3.8](https://img.shields.io/badge/python-3.8-blue.svg)
 ![Testing](https://github.com/ComPlat/chem-spectra-app/actions/workflows/unit_test.yml/badge.svg)
 

diff --git a/chem_spectra/lib/composer/ni.py b/chem_spectra/lib/composer/ni.py
@@ -166,6 +166,17 @@ def __get_xy_of_peak(self, peak):
         y = peak['y'] or ''
         return x, y
 
+    def __gen_cyclic_voltammetry_medadata(self):
+        scan_rate = self.core.dic.get('SCANRATE', [0.1])[0]
+        x_values = self.core.xs
+        spectrum_direction = ''
+        if len(x_values) > 2:
+            spectrum_direction = 'NEGATIVE' if x_values[0] > x_values[1] else 'POSITIVE'
+        return [
+            f"##$CSSCANRATE={scan_rate}\n",
+            f"##$CSSPECTRUMDIRECTION={spectrum_direction}\n"
+        ]
+
     def __gen_cyclic_voltammetry_data_peaks(self):
         content = ['##$CSCYCLICVOLTAMMETRYDATA=\n']
         if self.core.is_cyclic_volta:
@@ -245,6 +256,7 @@ def __compose(self):
         meta.extend(self.gen_simulation_info())
         if self.core.is_cyclic_volta:
             meta.extend(self.__gen_header_cyclic_voltammetry())
+            meta.extend(self.__gen_cyclic_voltammetry_medadata())
             meta.extend(self.__gen_cyclic_voltammetry_data_peaks())
         meta.extend(self.gen_ending())
 

diff --git a/setup.py b/setup.py
@@ -6,7 +6,7 @@
 
 setup(
     name='chem-spectra-app',
-    version='1.2.1',
+    version='1.2.2',
     packages=find_packages(),
     include_package_data=True,
     zip_safe=False,

diff --git a/tests/fixtures/source/cyclicvoltammetry/RCV_LSH-R444_full+Fc.jdx b/tests/fixtures/source/cyclicvoltammetry/RCV_LSH-R444_full+Fc.jdx
@@ -4,6 +4,7 @@
 ##DATA CLASS=XYPOINTS
 ##ORIGIN=
 ##OWNER=
+##SCAN_RATE=0.09
 ##FIRSTX=1.49048
 ##LASTX=1.50049
 ##MINX=-1.9005

diff --git a/tests/test_cyclic_volta.py b/tests/test_cyclic_volta.py
@@ -28,4 +28,6 @@ def test_cv_compose():
     nicv = JcampNIConverter(jbcv)
     nicmpsr = NIComposer(nicv)
     assert "$$ === CHEMSPECTRA CYCLIC VOLTAMMETRY ===\n" in nicmpsr.meta
+    assert "##$CSSCANRATE=0.09\n" in nicmpsr.meta
+    assert "##$CSSPECTRUMDIRECTION=NEGATIVE\n" in nicmpsr.meta
     assert "##$CSCYCLICVOLTAMMETRYDATA=\n" in nicmpsr.meta
diff --git a/tests/test_ms.py b/tests/test_ms.py
@@ -21,8 +21,6 @@ def test_ms_mzml_converter_composer():
 
     lines = mscp.tf_jcamp().read()[:800] \
                 .decode('utf-8', errors='ignore').split('\n')
-
-    print(lines)
 
     assert '##$CSSCANAUTOTARGET=24' in lines
     assert '##$CSSCANEDITTARGET=24' in lines