peakgrp_coelution_annotation.RdApply labels to peak groups based on sample-level coelutions defined by mz differences characteristic of common adducts and isotope mass differences.
peakgrp_coelution_annotation(
mzroll_db_con,
clamr_config,
coelutions,
minor_edge_filter_fraction = 0.01,
min_edge_inconsistency_for_root = 1,
root_weight_constant = 1.25
)a connection to a mzroll database as produced by mzroll_db_sqlite
a named list of mass spec parameters with special formatting of instrument tolerances generated by build_clamr_config.
A list containing coelutions and coelution_mz_diffs of the coelution class produced by find_common_coelutions
peakgroup pairs which coelute less than minor_edge_filter_fraction will not be used for peakgroup aggregation"
When determining the network's roots, ignore edges represented by less than min_edge_inconsistency_for_root samples.
W(R) = C / sum(n of daughter edges + 1)
Based on set of valid mz-differences for coelutions (a coelution object containing a set of valid coelution_mz_diffs), build clusters of mzs which are linked via adducts and isotopologues. Pairs of [mz, scan] coelutions which are aggregated if either mz-value is within the supplied mass accuracy tolerance and coelutions are within small scan difference. Build a sample-level map of coelution relationships and then apply this to peaks.