findIsotopes.CAMERA: Identification of Isotopes using the package CAMERA.

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

Identification of Isotopes using the package CAMERA.

Description

This function finds isotopes using CAMERA's find peak function. Isotopes are separately found within each sample.

Usage

findIsotopes.CAMERA(xset, ...)

Arguments

xset	xcmsSet object
...	Additional parameters to the findIsotopes function of CAMERA

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

References

C. Kuhl and R. Tautenhahn and C. Boettcher and T. R. Larson and S. Neumann: CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets Analytical Chemistry 84:283 (2012)

See Also

findIsotopes.IPO

Examples

mzmlfile <- file.path(find.package("msdata"), "microtofq/MM14.mzML")
xset <- xcmsSet(mzmlfile, peakwidth=c(5,12), method="centWave")
isotopes <- findIsotopes.CAMERA(xset, ppm=15, maxcharge=1)

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