alignComp: Alignment of compounds

Description

Alignment of GC-MS deconvolved compounds

Usage

alignComp(Experiment, alParameters, blocks.size=NULL)

Arguments

Experiment

A 'MetaboSet' S4 object containing the experiment data previously created by newExp and deconvolved by deconvolveComp.

alParameters

The software alignment parameters object previously created by setAlPar

blocks.size

For experiment of more than 1000 samples, and depending on the computer, alignment can be conducted by block segmentation. See details.

Value

The function returns an updated S4 'MetaboSet' class, where the GC-MS samples have been now aligned.

Details

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

(Available also in http://metabolomicsplatform.com/applications).

For experiment of more than 1000 samples, and depending on the computer, alignment can be conducted by block segmentation. For an experiment of 1000 samples, the block.size can be set to 100, so the alignment will perform as multiple (ten) 100-samples experiments, to later align them into a single experiment.

References

[1] eRah: an R package for spectral deconvolution, alignment, and metabolite identification in GC/MS-based untargeted metabolomics. Xavier Domingo-Almenara, Alexandre Perera, Maria Vinaixa, Sara Samino, Xavier Correig, Jesus Brezmes, Oscar Yanes. (2016) Article in Press.