added vis for peaks

FAIRChemistry · Sep 4, 2024 · c13e3f0 · c13e3f0
1 parent 8914a95
commit c13e3f0
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Showing 5 changed files with 502 additions and 103 deletions.
diff --git a/chromatopy/readers/chromeleon.py b/chromatopy/readers/chromeleon.py
@@ -79,6 +79,8 @@ def _map_measurement(
 
         # reaction_time, unit = self._extract_reaction_time(file_name)
 
+        print(content["Sample Information"][2][1])
+
         return Measurement(
             id=content["Sample Information"][2][1],
             chromatograms=[chromatogram],
@@ -147,7 +149,7 @@ def _get_file_paths(self):
             len(files) == len(self.reaction_times)
         ), f"Number of files ({len(files)}) does not match the number of reaction times ({len(self.reaction_times)})."
 
-        self.file_paths = files
+        self.file_paths = sorted(files)
 
 
 if __name__ == "__main__":
@@ -161,4 +163,4 @@ def _get_file_paths(self):
     )
     measurements = reader.read()
 
-    print(measurements)
+    # print(measurements)