getIsotopes {cliqueMS} | R Documentation

## 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)

[Package cliqueMS version 1.6.0 Index]