setAlPar: Set Alignment Parameters

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

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.

Author(s)

Xavier Domingo-Almenara. [e-mail]

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

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)

erah documentation built on May 11, 2021, 9:11 a.m.