RMassBank (version 2.0.0)

problematicPeaks: Identify intense peaks (in a list of unmatched peaks)

Description

Finds a list of peaks in spectra with a high relative intensity (>10 1e4, or >1 checked. Peaks orbiting around the parent peak mass (calculated from the compound ID), which are very likely co-isolated substances, are ignored.

Usage

problematicPeaks(peaks_unmatched, peaks_matched, mode = "pH")

Arguments

peaks_unmatched

Table of unmatched peaks, with at least cpdID, scan, mzFound, int.

peaks_matched

Table of matched peaks (used for base peak reference), with at least cpdID, scan, int.

mode

Processing mode ("pH", "pNa" etc.)

Value

A filtered table with the potentially problematic peaks, including the precursor mass and MSMS base peak intensity (aMax) for reference.

See Also

msmsWorkflow

Examples

## Not run: 
# # As used in the workflow: 
# fp <- problematicPeaks(specs[!specs$filterOK & !specs$noise & 
# 						((specs$dppm == specs$dppmBest) | (is.na(specs$dppmBest)))
# 				,,drop=FALSE], peaksMatched(w), mode)
# ## End(Not run)