findIsotopes.IPO: Identification of 13C isotopes

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

View source: R/optimizeXcmsSetParameters.R

Description

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.

Usage

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

Arguments

xset

xcmsSet object

checkPeakShape

character to choose if the peakshape should be checked and if so how

Details

Identification of 13C isotopes

Value

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.

Author(s)

Gunnar Libiseller

See Also

findIsotopes.CAMERA

Examples

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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")

IPO documentation built on Nov. 8, 2020, 8:31 p.m.