Sets BaitMet Software Parameters.
setBaitPar(ri.error=0.05, min.peak.width,
min.peak.height=500, noise.threshold=500,
avoid.processing.mz=c(1:69,73:75,147:149),
matching.method = c("cosine", "SteinScott"),
compression.coef=2, analysis.time=0)The Retention Index error in which compounds are going to be searched. A value of 0.05 corresponds to a 5 percent.
Minimum compound peak widht (in seconds).
Minimum compound peak height
Data above this threshold will be considered as noise
The masses that do not want to be considered for processing. Typically, in GC-MS those masses are 73,74,75,147,148 and 149, since they are they are ubiquitous mass fragments typically generated from compounds carrying a trimethylsilyl moiety.
The matching method to compute the spectral similarity Match Factor. By default, the cosine dot product is used. Users might select the Stein and Scott composite similarity product.
Data will be compressed when using the orthogonal signal deconvolution (OSD) algorithm according to this value. A level 2 of compression is recomended.
The chromatographic retention time window to process. If 0, all the chromatogram is processed.
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.