getPeaks-methods: Get peak intensities for specified regions

In sneumann/xcms: LC-MS and GC-MS Data Analysis

Get peak intensities for specified regions

Description

Integrate extracted ion chromatograms in pre-defined defined regions. Return output similar to findPeaks.

Arguments

object	the xcmsSet object
peakrange	matrix or data frame with 4 columns: mzmin, mzmax, rtmin, rtmax (they must be in that order or named)
step	step size to use for profile generation

Value

A matrix with columns:

i	rank of peak identified in merged EIC (<= max), always NA
mz	weighted (by intensity) mean of peak m/z across scans
mzmin	m/z of minimum step
mzmax	m/z of maximum step
ret	retention time of peak midpoint
retmin	leading edge of peak retention time
retmax	trailing edge of peak retention time
into	integrated area of original (raw) peak
intf	integrated area of filtered peak, always NA
maxo	maximum intensity of original (raw) peak
maxf	maximum intensity of filtered peak, always NA

Methods

object = "xcmsRaw"

getPeaks(object, peakrange, step = 0.1)

See Also

xcmsRaw-class

sneumann/xcms documentation built on Nov. 23, 2024, 6:53 p.m.