Computes the Retetion Index by elastic curve or reference standards interpolation
computeRI(Experiment, ms.library=mslib, IS.alignid=NULL)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, the elastic curve modification will be used to compute the RI (no internal standards needed). Otherwise, IS.alignid contains the AlignID number of the compounds to be used as a reference to compute the retention indexes.
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.