Automated Spectral Deconvolution, Alignment, and Metabolite Identification in GC/MS-Based Untargeted Metabolomics
Alignment of compounds
Alignment list
Information of a Compound
computeRIerror
Creating Experiment Tables
Create Instrumental Table
Create Phenotype Table
Data list
Deconvolution of compounds in samples
Class "eRah_DB"
expClasses-method
Export spectra to CEF
Export spectra to MSP
Find a compound
Identification of compounds
Identification list
Import MSP files from GMD to R
Import MSP files to R
Class "MetaboSet"
metaData-method
New Experiment
phenoData-method
Plotting chromatographic profile with and without alignment
Plotting sample chromatogram
Plotting chromatographic profile
Plotting Spectra
Class "RawDataParameters"
Missing compound recovery
Objects exported from other packages
Information of the samples
Set Alignment Parameters
Set Software Parameters
Show MetaboSet object
Show RT-RI curve
Automated compound deconvolution, alignment across samples, and identification of metabolites by spectral library matching in Gas Chromatography - Mass spectrometry (GC-MS) untargeted metabolomics. Outputs a table with compound names, matching scores and the integrated area of the compound for each sample. Package implementation is described in Domingo-Almenara et al. (2016) <doi:10.1021/acs.analchem.6b02927>.
Useful links