RMassBank (version 2.0.0)

filterMultiplicity: filterMultiplicity

Description

Multiplicity filtering: Removes peaks which occur only once in a n-spectra set.

Usage

filterMultiplicity(w, archivename=NA, mode="pH", recalcBest = TRUE,
		multiplicityFilter = getOption("RMassBank")$multiplicityFilter)

Arguments

w

Workspace containing the data to be processed (aggregate table and RmbSpectraSet objects)

archivename

The archive name, used for generation of archivename_Failpeaks.csv

mode

Mode of ion analysis

recalcBest

Boolean, whether to recalculate the formula multiplicity after the first multiplicity filtering step. Sometimes, setting this to FALSE can be a solution if you have many compounds with e.g. fluorine atoms, which often have multiple assigned formulas per peak and might occasionally lose peaks because of that.

multiplicityFilter

Threshold for the multiplicity filter. If set to 1, no filtering will apply (minimum 1 occurrence of peak). 2 equals minimum 2 occurrences etc.

Value

A list object with values:

peaksOK

Peaks with >1-fold formula multiplicity from the "normal" peak analysis.

peaksReanOK

Peaks with >1-fold formula multiplicity from peak reanalysis.

peaksFiltered

All peaks with annotated formula multiplicity from first analysis.

peaksFilteredReanalysis

All peaks with annotated formula multiplicity from peak reanalysis.

peaksProblematic

Peaks with high intensity which do not match inclusion criteria -> possible false negatives. The list will be exported into archivename_failpeaks.csv.

Details

This function executes multiplicity filtering for a set of spectra using the workhorse function filterPeaksMultiplicity (see details there) and retrieves problematic filtered peaks (peaks which are of high intensity but were discarded, because either no formula was assigned or it was not present at least 2x), using the workhorse function problematicPeaks. The results are returned in a format ready for further processing with mbWorkflow.

See Also

filterPeaksMultiplicity,problematicPeaks

Examples

## Not run: 
#     refilteredRcSpecs <- filterMultiplicity(
# 			w, "myarchive", "pH")
# ## End(Not run)