findIsotopes.IPO: Identification of 13C isotopes

In rietho/IPO: Automated Optimization of XCMS Data Processing parameters

Identification of 13C isotopes

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

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

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

rietho/IPO documentation built on Dec. 6, 2022, 8:17 a.m.