rformassspectrometry/Spectra

Add a filterPrecursorIsotopes method

jorainer opened this issue · 4 comments

jorainer commented

Add a filterPrecursorIsotopes method that reduces a Spectra keeping only spectra with a precursor m/z representing monoisotopic masses, i.e. group spectra in the input Spectra using the MetaboCoreUtils::isotopologues function on their precursor m/z and keep for each group only the one with the lowest m/z.

AharoniLab commented

Are #281 and #280 on their way to be merged into ?

jorainer commented

not yet. We need to make a PR for these first.

AharoniLab commented

I can upload/share a small DIA-HRMS test spectra if that would be helpful.

jorainer commented

What puzzles me now is how such Spectra with MS2 spectra from isotope-ions can be generated. Maybe we should discuss that again @AharoniLab