cliqueMS (version 0.3.1)

getIsotopes: 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

# NOT RUN {
library(cliqueMS)
summary(ex.cliqueGroups)
ex.isoAn <- getIsotopes(ex.cliqueGroups)
summary(ex.isoAn)
# }