diso: Isotope filtering
In Miso: Multi-Isotope Labeling for Metabolomics Analysis

Description Usage Arguments Value Examples

filtering isotopically labeled analytes according to RT and mass differences

1 2	diso(iso1, n11, n12, iso2 = "NO", n21 = 0, n22 = 0, exp.base, exp.iso, ppm = 10, rt.dif = 6, poly = 1)

`iso1`	the first labled atom in precusor ion.
`n11`	the maximum numbers of the first labled atoms expected in the labeled intermediates.
`n12`	the minimum numbers of the first labled atoms expected in the labeled intermediates.
`iso2`	the second labled atom in the same precusor ion, default value 'NO' (not exist).
`n21`	the maximum numbers of the second labled atoms expected in the labeled intermediates, default value 0.
`n22`	the minimum numbers of the second labled atoms expected in the labeled intermediates, default value 0.
`exp.base`	the control group (fed with unlabled precusor).
`exp.iso`	isotope labeled group.
`ppm`	m/z tolarance, default value 30.
`rt.dif`	retention time tolarance, default value 6 seconds.
`poly`	polymer of the feeding precursor derived metabolites, e.g. dimer poly = 2, trimer poly =3, default value 1.

results containing unlabled and their corresponding labled analytes, with RT and labeling information.

data(lcms)
explist <- prefilter(lcms, subgroup = c("B", "C", "D"), unlabel = "B")
exp.B <- explist$B
exp.C <- explist$C
exp.D <- explist$D
iso.C <- diso(iso1 = 'H2', n11 = 4, n12 = 2, exp.base = exp.B, exp.iso = exp.C)
iso.D <- diso(iso1 = 'C13', n11 = 9, n12 = 6, iso2 = 'N15', n21 = 1, n22 = 0,
exp.base = iso.C[,1:3], exp.iso = exp.D)