Isotope correction for MS data
Project description
PICor: Statistical Isotope Correction
ICor is a python package for correcting mass spectrometry data for the effect of natural isotope abundance.
Description
PICor takes pandas DataFrames of the measured integrated MS intensities as input, corrects them for natural isotope abundance and returns a DataFrame again.
PICor can also correct for overlapping isotopologues due to too low resoltion.For example the 13-C4 and 2-H4 isotopologues of the metabolite NAD can't be resolved at a resolution of 60,000 at 200 m/z.
Installation
To install:
$ pip install picor
You need to have pandas
and scipy
installed.
Usage
After importing PICor and loading your data (for example a csv file) with pandas you the correction works with:
import pandas as pd
import picor
raw_data = pd.read_csv("data.csv", index="Time in h"))
corr_data = picor.calc_isotopologue_correction(
raw_data,
"NAD",
)
print(corr_data)
You can activate a resolution depent correction by setting resolution_correction
to True
. Specify the resolution and the reference m/z ratio with resolution
and mz_calibration
.
Jørn Dietze, UiT - The Arctic University of Tromsø, 2020
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