erah (version 2.0.1)

computeRIerror: computeRIerror

Description

This function uses RI of mslib database and RT of the identified compounds to discrimine proper compound identification.

Usage

computeRIerror(
  Experiment,
  id.database = mslib,
  reference.list,
  ri.error.type = c("relative", "absolute"),
  plot.results = TRUE
)

Arguments

Experiment

S4 object with experiment Data, Metadata and Results. Results of experiment are used to extract RT and Compound DB Id.

id.database

Name of the preloaded database, in this case the regular db used by erah mslib

reference.list

List with the compounds and their attributes (AlignId...)

ri.error.type

Specify wether absolute or relative RI error is to be computed.

plot.results

Shows the RI/RT graphic (True by default)

Author

Xavier Domingo-Almenara. [e-mail]

Details

See eRah vignette for more details. To open the vignette, execute the following code in R: vignette("eRahManual", package="erah")

References

[1] Xavier Domingo-Almenara, et al., eRah: A Computational Tool Integrating Spectral Deconvolution and Alignment with Quantification and Identification of Metabolites in GC-MS-Based Metabolomics. Analytical Chemistry (2016). DOI: 10.1021/acs.analchem.6b02927

See Also

showRTRICurve

Examples

if (FALSE) {
ex <- computeRIerror(
  ex, 
  mslib, 
  reference.list=list(AlignID = c(45,67,92,120)), 
  ri.error.type = "relative"
)
}