computeRIerror: computeRIerror
In erah: Automated Spectral Deconvolution, Alignment, and Metabolite Identification in GC/MS-Based Untargeted Metabolomics

computeRIerror

R Documentation

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)

Details

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

Author(s)

Xavier Domingo-Almenara. xavier.domingo@urv.cat

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

Examples

## Not run: 
ex <- computeRIerror(
  ex, 
  mslib, 
  reference.list=list(AlignID = c(45,67,92,120)), 
  ri.error.type = "relative"
)

## End(Not run)

erah documentation built on June 22, 2024, 11:01 a.m.