Group Similar MS2 — group_similar

Wraps find_consistent_ms2_fingerprints to find consistent ms2 groups with high information

group_similar_MS2(mz_set, clamr_config, cosine_cutoff = 0.95)

Arguments

mz_set: a set of peaks with a consistent parent mass m/z which may contain multiple species with distinct RT / MS2 fingerprints.
clamr_config: a named list of mass spec parameters with special formatting of instrument tolerances generated by build_clamr_config.
cosine_cutoff: Minimum cosine similarity between a pair of MS2 fragment profiles to group them into a common cluster.

Examples

clamr_config <- build_clamr_config(list(MS2tol = "20ppm"))
grouped_ms2s <- group_similar_MS2(mz_set = clamr::mz_set_example, clamr_config, cosine_cutoff = 0.95)
#> Error in loadNamespace(x): there is no package called ‘fastcluster’

dplyr::count(grouped_ms2s$ms2_groups, ms2_group)
#> Error in dplyr::count(grouped_ms2s$ms2_groups, ms2_group): object 'grouped_ms2s' not found