Python script used for regridding the datasets as in Dumolin et al. 2019.
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:
Output is stored in the Output_directory. The directory contains the regridded file for each spectrum (1 file per spectrum).
- Python v3.7
- Pandas v0.23.3
- Numpy v1.15.0