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]