Add a deisotope function
jorainer opened this issue · 0 comments
jorainer commented
Add a deisotope method for Spectra that removes all isotopic peaks from each spectrum keeping only the monoisotopic peak for each isotope group. Isotope groups will be determined using the MetaboCoreUtils::isotopologues function. Note that this method might not be suitable for proteomics data or compounds with elements other than CHNOPS.