quantSM: Quantification of selective masses

In baitmet: Library Driven Compound Profiling in Gas Chromatography - Mass Spectrometry Data

Description

Quantification of the compounds selective masses for quantitative validation.

Usage

quantSM(Experiment, ms.library, AlignID=NULL, pre.process=TRUE, fit.gaussian = FALSE)

Arguments

Experiment	A 'MetaboSet' S4 object containing the experiment data previously created by newExp, and after being deconvolved using decBaitMet.
ms.library	The same MS library used in the deconvolution step.
AlignID	If NULL, all the compounds of the experiment are re-quantified by their masses. Otherwise, AlignID (vector) contains the AlignID number of the compounds to be used as a reference to compute the retention indexes.
pre.process	If TRUE (highly recommended), a pre-processing is conducted prior to quantification of masses.
fit.gaussian	If TRUE, a gaussian is fitted to the selected masss.

Details

See BaitMet vignette for more details. To open the vignette, execute the following code in R: vignette("BaitMetManual", package="baitmet")

Value

The function returns an updated S4 'MetaboSet' class, where the compounds RI has been computed.

Author(s)

Xavier Domingo-Almenara. [e-mail]

References

[1] Targeting the untargeted: BaitMet, an R package for GC-MS library-driven compound profiling in metabolomics. Xavier Domingo-Almenara, Alexandre Perera-Lluna, Gabriel Vivo-Truyols, Gabriela Venturini, Maria Vinaixa, Jesus Brezmes. (2016) Submitted.

See Also

mzList, plotMZ

baitmet documentation built on May 2, 2019, 11 a.m.