findIsotopes-methods {CAMERA}R Documentation

Deconvolute/Annotate LC/ESI-MS data

Description

Annotate isotope peaks for a xsAnnotate object. Returns a xsAnnotate object with annotated isotopes.

Arguments

object the xsAnnotate object
maxcharge max. number of the isotope charge
maxiso max. number of the isotope peaks
ppm ppm error for the search
mzabs allowed variance for the search

Details

Isotope peaks are annotated for a xsAnnotate object according to given rules (maxcharge, maxiso). The algorithm benefits from a earlier grouping of the data, with groupFWHM and groupCorr. Generates a list of all possible isotopes, which is stored in object@isotopes.

Methods

object = "xsAnnotate"
findIsotopes(object,maxcharge=3,maxiso=3,ppm=5,mzabs=0.01)

Author(s)

Carsten Kuhl <ckuhl@ipb-halle.de>

Examples

 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)
 an   <- findIsotopes(an)

[Package CAMERA version 1.0.0 Index]