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rformassspectrometry / Spectra

Low level infrastructure to handle MS spectra
https://rformassspectrometry.github.io/Spectra/
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Add a filterPrecursorIsotopes method #281

Closed jorainer closed 1 year ago

jorainer commented 1 year ago

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 1 year ago

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

jorainer commented 1 year ago

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

AharoniLab commented 1 year ago

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

jorainer commented 1 year ago

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