findNeutralLoss {CAMERA} | R Documentation |
The method searches in every pseudospectra for a distance between two ions matching a provided mass difference. It returns a xcmsSet object containing the matching peaks.
findNeutralLoss(object, mzdiff=NULL, mzabs=0, mzppm=10)
object |
xsAnnotate object |
mzdiff |
neutral loss in Dalton |
mzabs |
absolut allowed mass difference |
mzppm |
relative allowed mass difference |
The function needs a xsAnnotate object after groupCorr or groupFWHM. The resulting object is a artificial xcmsSet, where the peaks with the specific neutral loss are stored in xcmsSet@peaks.
Carsten Kuhl <ckuhl@ipb-halle.de>
library(CAMERA) file <- system.file('mzdata/MM14.mzdata', package = "CAMERA") xs <- xcmsSet(file, method="centWave", ppm=30, peakwidth=c(5,10)) an <- xsAnnotate(xs) an <- groupFWHM(an) #Searches for Peaks with water loss xs.pseudo <- findNeutralLoss(an,mzdiff=18.01,mzabs=0.01) xs.pseudo@peaks #show Hits