Modify M1 summary centroid calculation

biorack · May 13, 2024 · f960571 · f960571
1 parent 9946469
commit f960571
Showing 1 changed file with 2 additions and 3 deletions.
diff --git a/metatlas/io/feature_tools.py b/metatlas/io/feature_tools.py
@@ -315,10 +315,9 @@ def calculate_ms1_summary(df, feature_filter=True):
         summary['label'].append(label_group)
         summary['num_datapoints'].append(label_data['i'].count())
         summary['peak_area'].append(label_data['i'].sum())
-        sum_intensity = label_data['i'].sum()
         idx = label_data['i'].idxmax()
         summary['peak_height'].append(label_data.loc[idx,'i'])
-        summary['mz_centroid'].append(sum(label_data['i']*label_data['mz'])/sum_intensity)
+        summary['mz_centroid'].append(sum(label_data['i']*label_data['mz'])/summary['peak_area'])
         summary['rt_peak'].append(label_data.loc[idx,'rt'])
 
     return pd.DataFrame(summary)
@@ -482,4 +481,4 @@ def group_duplicates(df,group_col,make_string=False,precision={'i':0,'mz':4,'rt'
 #     df['peak_height']=np.diag(intensity[:,idx_max]) #I shouldn't have to do this and must be doing numpy slicing wrong!
 #     df['mz_centroid']=np.divide(np.sum(np.multiply(mz,intensity),axis=1),intensity.sum(axis=1))
 #     df['rt_peak']=rt[idx_max]
-#     return df
+#     return df