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] 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
if (FALSE) {
# 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)
}