Quantification of the compounds selective masses for quantitative validation.
quantSM(Experiment, ms.library, AlignID=NULL, pre.process=TRUE, fit.gaussian = FALSE)A 'MetaboSet' S4 object containing the experiment data previously created by newExp, and after being deconvolved using decBaitMet.
The same MS library used in the deconvolution step.
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.
If TRUE (highly recommended), a pre-processing is conducted prior to quantification of masses.
If TRUE, a gaussian is fitted to the selected masss.
The function returns an updated S4 'MetaboSet' class, where the compounds RI has been computed.
See BaitMet vignette for more details. To open the vignette, execute the following code in R: vignette("BaitMetManual", package="baitmet")
[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.