findIsotopes.CAMERA: Identification of Isotopes using the package CAMERA.
In IPO: Automated Optimization of XCMS Data Processing parameters

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

View source: R/optimizeXcmsSetParameters.R

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

1	findIsotopes.CAMERA(xset, ...)

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

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

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)

findIsotopes.IPO

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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)