erah (version 1.0.0)

setAlPar: Set Alignment Parameters

Description

Setting alignment parameters for eRah.

Usage

setAlPar(min.spectra.cor, max.time.dist,
mz.range=c(70:600))

Arguments

min.spectra.cor

Minimum spectral correlation value. From 0 (non similar) to 1 (very similar). This value sets how similar two or more compounds have be to be considered for alignment between them.

max.time.dist

Maximum retention time distance. This value (in seconds) sets how far two or more compounds can be to be considered for alignment between them.

mz.range

The range of masses that is considered when comparing spectra.

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.

See Also

newExp, setDecPar, alignComp

Examples

# The following will set eRah for aligning compounds which are
# at least 90 (per cent) similar, and which peaks are at a 
# maximum distance of 2 seconds. All the masses are considered when
# computing the spectral similarity.

# ex.al.par <- setAlPar(min.spectra.cor=0.90, max.time.dist=2,
# mz.range=1:600)