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consider time in EIC area calculation
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axelwalter committed Jun 19, 2024
1 parent e3c3268 commit ab53a12
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/eic.py
Original file line number Diff line number Diff line change
Expand Up @@ -170,7 +170,7 @@ def extract_chromatograms(results_dir, mzML_files, df_input, mz_unit, mz_ppm, mz
# Add intensity values to df
df[metabolite_name] = ints
# also insert the AUC in the auc dataframe
df_auc.loc[metabolite_name, Path(file).name] = sum(ints)
df_auc.loc[metabolite_name, Path(file).name] = np.trapz(ints, df["time"])

# Save to feather dataframe for quick access
df.to_feather(Path(results_dir, Path(file).stem + ".ftr"))
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