Extract and group fragments

For a set of MS2 spectra pull out all MS2 fragments and group them into sets by fragment m/z

extract_and_group_fragments(mz_set, MS2tol, inconsistency_proportion = 0.005)

Arguments

mz_set

a set of peaks with a consistent parent mass m/z which may contain multiple species with distinct RT / MS2 fingerprints.

MS2tol

a list of MS2 tol parameters produced with build_clamr_config

inconsistency_proportion

fraction of signal which can exist between peaks to still allow them to be resolved

Value

a tibble of an aggregated MS2 spectra