Pass also precursor m/z to the similarity functions and add GNPS score

rformassspectrometry / Spectra

Low level infrastructure to handle MS spectra

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Closed jorainer closed 3 years ago

jorainer commented 3 years ago

This PR adds the following changes:

pass also precursor m/z values of the two spectra that are compared in compareSpectra to the spectra comparison function FUN (issue #171).
add joinPeaksGnps and gnps functions to perform a peak matching and similarity score calculation as done by GNPS (issue #171).