MS-Based Untargeted Metabolomics

showRTRICurve

R Documentation

Show RT-RI curve

Description

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

Usage

showRTRICurve(
  Experiment,
  reference.list,
  nAnchors = 4,
  ri.thrs = "1R",
  id.database = mslib
)

Arguments

`Experiment`	S4 object with experiment Data, Metadata and Results. Results of experiment are used to extract RT and Compound DB Id.
`reference.list`	List with the compounds and their attributes (AlignId...)
`nAnchors`	The desired equivalent number of degrees of freedom for the smooth.spline function
`ri.thrs`	Retention Index treshold given by the user to discrimine bewteen identification results
`id.database`	Name of the preloaded database (mslib by default, the regular db used by erah)

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: 
# The following set erah to determine which indetified compounds are in RI treshold
RTRICurve <- showRTRICurve(ex, list, nAnchors=4, ri.thrs='1R')

## End(Not run)

xdomingoal/erah-devel documentation built on Feb. 11, 2024, 11:11 a.m.