nontarget (version 1.9)

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

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

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))