xdomingoal/erah-devel: Automated Spectral Deconvolution, Alignment, and Metabolite Identification in GC/MS-Based Untargeted Metabolomics

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>.

Getting started

Package details

AuthorXavier Domingo-Almenara [aut, cre, cph], Jasen P. Finch [ctb], Sara Samino [aut], Maria Vinaixa [aut], Alexandre Perera [aut, ths], Jesus Brezmes [aut, ths], Oscar Yanes [aut, ths]
Bioconductor views MassSpectrometry Metabolomics
MaintainerXavier Domingo-Almenara <xavier.domingoa@eurecat.org>
LicenseGPL (>= 2)
Version2.0.0
URL http://metabolomicsplatform.com/
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
install.packages("remotes")
remotes::install_github("xdomingoal/erah-devel")
xdomingoal/erah-devel documentation built on Jan. 11, 2023, 11:37 a.m.