findIsotopes.IPO: Identification of 13C isotopes
In IPO: Automated Optimization of XCMS Data Processing parameters

Description Usage Arguments Details Value Author(s) See Also Examples

View source: R/optimizeXcmsSetParameters.R

This function identifies natural, stable 13C isotopes within an xcmsSet object of LC-HRMS data. Isotopes have to be within a mass-, retentiontime- and intensitywindow to be recognized as isotopes. If checkBorderIntensity is TRUE the maximum intensity of each peaks has to be at least three times the intensity at rtmin and rtmax.

1 2	findIsotopes.IPO(xset, checkPeakShape=c("none", "borderIntensity", "sinusCurve", "normalDistr"))

`xset`	`xcmsSet` object
`checkPeakShape`	character to choose if the peakshape should be checked and if so how

Identification of 13C isotopes

An matrix with 2 columns. Column one shows the peak id of the 12C, peak column two shows the id of the respective 13C isotope peak.

Gunnar Libiseller

findIsotopes.CAMERA

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mzmlfile <- file.path(find.package("msdata"), "microtofq/MM14.mzML")
xset <- xcmsSet(mzmlfile, peakwidth=c(5,12), method="centWave")
isotopes <- findIsotopes.IPO(xset, "borderIntensity")