xsAnnotate-class {CAMERA} | R Documentation

## Class xsAnnotate, a class for annotate peak data

### Description

This class transforms a set of peaks from multiple LC/MS or GC/MS samples into a matrix of preprocessed data. It groups the peaks and does nonlinear retention time correction without internal standards. It fills in missing peak values from raw data. Lastly, it generates extracted ion chromatograms for ions of interest.

### Objects from the Class

Objects can be created with the `xsAnnotate` constructor which gathers peaks from a set NetCDF files. Objects can also be created by calls of the form `new("xsAnnotate", ...)`.

### Slots

`peaks`:
  matrix containing peak data
`pspectra`:
  list containing peak data
`isotopes`:
  matrix containing peak data
`derivativeIons`:
  matrix containing peak data
`formula`:
  matrix containing peak data
`sample`:
  the number of the used xcmsSet sample

### Methods

groupFWHM
  `signature(object = "xsAnnotate")`: group the peak data after the FWHM of the retention time
groupCorr
  `signature(object = "xsAnnotate")`: group the peak data after the Correlation of the EIC
findIsotopes
  `signature(object = "xsAnnotate")`: search for possible isotopes in the spectra
findAdducts
  `signature(object = "xsAnnotate")`: search for possible adducts in the spectra

### Note

No notes yet.

### Author(s)

Carsten Kuhl, ckuhl@ipb-halle.de

### See Also

`xsAnnotate`

[Package CAMERA version 1.0.0 Index]