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[XIC Batch] First Version of XIC Batch Workflow #680

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adding max rt intentity
mwang87 committed Jun 8, 2021
commit 1f1392f9896f6e517315fa401030c597addc0b27
6 changes: 6 additions & 0 deletions xicbatch/tools/xicbatch/calculate_xic.py
Original file line number Diff line number Diff line change
@@ -103,11 +103,17 @@ def main():

integration_value = integrate.trapz(xic_df["int"], x=xic_df["rt"])

xic_df = xic_df.sort_values(by=['int'], ascending=False)
max_int_rt = xic_df["rt"].iloc[0]
max_int = xic_df["int"].iloc[0]

output_dict = {}
output_dict["filename"] = os.path.basename(filename)
output_dict["integration_value"] = integration_value
output_dict["mz"] = mz
output_dict["rt"] = rt
output_dict["max_int_rt"] = max_int_rt
output_dict["max_int"] = max_int
output_dict["drawing"] = "{}_{}_{}.png".format(os.path.basename(filename), mz, rt)

output_full_xic.append(xic_df)