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README.md
ReGrid.py

README.md

Python script used for regridding the datasets as in Dumolin et al. 2019.

Usage:

ReGrid.py FullMS_directory Output_directory

where FullMS_directory is the name of a directory containing .txt files of raw mass spectra. Each text file should have two tab-spearated columns without headers. First column is the m/z value and second column the intensity value as in the example below:

#m/z int
1998.75 686
1999.17 603
1999.59 640
2000.00 599

Output:
Output is stored in the Output_directory. The directory contains the regridded file for each spectrum (1 file per spectrum).

Requirements:

  • Python v3.7
  • Pandas v0.23.3
  • Numpy v1.15.0
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