Group peaks of a xsAnnotate object according to there retention time into pseudospectra-groups. Uses the peak FWHMs as grouping borders. Returns xsAnnotate object with pseudospectra informations.
the multiplier of the standard deviation
percentage of the width of the FWHM
intensity values for ordering. Allowed values are into, maxo, intb
Every peak who eluate at the same time-point as a selected peak, will be part of the
group. Same time-point is defined about the Rt_med +/- FWHM * perfwhm.
For a single sample
xcmsSet the selection of peaks starts at the
most abundant and goes down to the smaller ones. With a multiple sample set
the automatic selection uses the most abundant peak as an representative for
every feature group, according to the xcms grouping. With the xsAnnotate
sample parameter a sample selection can be defined to use only specific
xsAnnotate-class for further information.
The FWHM (full width at half maximum) of a peak is estimated as FWHM = SD *
2.35. For the calculation of the SD, the peak is assumed as normal
Carsten Kuhl <firstname.lastname@example.org>
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library(CAMERA) #Single sample 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) #Multiple sample library(faahKO) xs <- group(faahko) #With specific selected sample xs.anno <- xsAnnotate(xs, sample=1) xs.group <- groupFWHM(xs.anno) #With automatic selection xs.anno.auto <- xsAnnotate(xs) xs.group.auto <- groupFWHM(xs.anno.auto)
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