setChrmMethod: Sets the chromatographic method to be used

Description

Sets the relation between the retention times and indexes for a chromatographic method to be used

Usage

setChrmMethod(method=c("alk.var5","alk.mdn35",
"fame.var5","fame.mdn35"), rt, ri, name="ChromMethod #1")

Arguments

method

The chromatographic method type to be used, currently, only ALK-VAR5 (alk.var5) type is available. However, this method is compatible with both Alkalanes and FAMEs, but only for chromatographic methods using VAR5-type columns.

The retention times (RT) of the reference standards.

The retention indexes (RI) of the reference standards.

name

The name of the chromatographic method, for further information.

Details

This function allows initializing a chromatographic method to be used with BaitMet. Please, see BaitMet vignette for more details. To open the vignette, execute the following code in R: vignette("BaitMetManual", package="baitmet")

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.

Examples

Run this code


# To set a new chromatographic method, simply 
# indicate the retention time and indexes of the
# compounds to be used as a reference for a given
# chromatographic method.

ChrM.Plasma <- setChrmMethod(method="alk.var5", 
rt=c(8.39, 10.759, 13.271, 15.604, 17.751, 19.685, 
21.471, 23.126, 24.645), ri=c(1225.27, 1326.95, 
1526.31, 1729.57, 1928.52, 2131.7, 2342.06, 
2548.56, 2739.86))

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