Allow a list of masses/molecular formulas to be put in as known diagnostic ions/contaminants. (Example is the glycans in the 'annotated_example.mgf'.) Potentially this could use mzPAF but maybe that will be left for later. Potentially this could be done by keeping the currently generated theoretical peaks and just adding these ions in the list of fragments (but then that could be made more general by keeping the theoretical peaks every time this is possible, eg mass mode, tolerance, noise filter, spectrum (if not changing the max charge)).
Allow a list of masses/molecular formulas to be put in as known diagnostic ions/contaminants. (Example is the glycans in the 'annotated_example.mgf'.) Potentially this could use mzPAF but maybe that will be left for later. Potentially this could be done by keeping the currently generated theoretical peaks and just adding these ions in the list of fragments (but then that could be made more general by keeping the theoretical peaks every time this is possible, eg mass mode, tolerance, noise filter, spectrum (if not changing the max charge)).