Metadata-Version: 2.1
Name: PICor
Version: 0.3.2
Summary: Isotope correction for MS data
Home-page: https://github.com/MolecularBioinformatics/PICor
Author: Jørn Dietze
Author-email: jorn.dietze@uit.no
License: gpl3
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:
        ```bash
        $ 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:
        ```python
        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
        
Platform: any
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python
Requires-Python: >=3.6
Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
Provides-Extra: testing
