File name of clustered spectra #6
Description
The output file with the clustering results includes for each cluster member its spectrum title (value for the TITLE key in the MGF file). However, it does not contain any reference to the file the cluster members came from.
This is problematic when clustering multiple MGF files. After conversion from Thermo raw files, the titles in MGF files typically consist of a header with information about the scan number, but no reference to the file name. Hence, I am unable to actually link the cluster results back to the original spectra.
How can I get complete information about the cluster members in the output file?