getIsotopes: Annotate isotopes

In osenan/cliqueMS: Annotation of Isotopes, Adducts and Fragmentation Adducts for in-Source LC/MS Metabolomics Data

Annotate isotopes

Description

This function annotates features that are carbon isotopes based on m/z and intensity data. The monoisotopic mass has to be more intense than the first isotope, the first isotope more intense than the second isotope and so one so forth. Isotopes are annotated within each clique group.

Usage

getIsotopes(anclique, maxCharge = 3, maxGrade = 2, ppm = 10,
    isom = 1.003355)

Arguments

anclique	An 'anClique' object with clique groups computed
maxCharge	Maximum charge considered when we test two features to see whether they are isotopes
maxGrade	The maximum number of isotopes apart from the monoisotopic mass. A 'maxGrade' = 2 means than we have the monoisotopic mass, first isotope and second isotope
ppm	Relative error in ppm to consider that two features have the mass difference of an isotope
isom	The mass difference of the isotope

Value

It returns an 'anClique' object with isotope annotation. it adds the column 'isotope' to the peaklist in the anClique object

See Also

getCliques

Examples

data(ex.cliqueGroups)
show(ex.cliqueGroups)
ex.isoAn <- getIsotopes(ex.cliqueGroups)
show(ex.isoAn)

osenan/cliqueMS documentation built on March 15, 2024, 10:06 p.m.