make.isos: Deriving list of m/z isotope differences for input into...

In nontarget: Detecting Isotope, Adduct and Homologue Relations in LC-MS Data

Description

Deriving list of m/z isotope differences for input into pattern.search.

Usage

make.isos(isotopes,
use_isotopes=c("13C","15N","34S","37Cl","81Br","41K","13C",
"15N","34S","37Cl","81Br","41K"),
use_charges=c(1,1,1,1,1,1,2,2,2,2,2,2))

Arguments

isotopes	Dataframe with isotopes, from dependency enviPat
use_isotopes	Character string of non-monoisotopic isotopes for isotopologue search.
use_charges	Vector of signed integers with length equal to that of use_isotopes. Specifies the charge z for the isotopologue search of each isotope.

Value

List of type iso with 5 entries

iso[[1]]	list of isotopes.
iso[[2]]	list of isotope masses.
iso[[3]]	charges.
iso[[4]]	number of isotope m/z.
iso[[5]]	elements.

Author(s)

Martin Loos

See Also

pattern.search

Examples

data(isotopes)
iso<-make.isos(isotopes,
	use_isotopes=c("13C","15N","34S","37Cl","81Br","41K","13C","15N","34S","37Cl","81Br","41K"),
	use_charges=c(1,1,1,1,1,1,2,2,2,2,2,2))

nontarget documentation built on May 2, 2019, 2:32 a.m.