Miso (version 0.2.1)

diso: Isotope filtering

Description

filtering isotopically labeled analytes according to RT and mass differences

Usage

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

Arguments

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.

Value

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

Examples

# NOT RUN {
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)
# }