erah: 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], Sara Samino [aut], Maria Vinaixa [aut], Alexandre Perera [aut, ths], Jesus Brezmes [aut, ths], Oscar Yanes [aut, ths]
MaintainerXavier Domingo-Almenara <[email protected]>
LicenseGPL (>= 2)
Version1.1.0
URL http://metabolomicsplatform.com/
Package repositoryView on CRAN
Installation Install the latest version of this package by entering the following in R:
install.packages("erah")

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erah documentation built on May 1, 2019, 9:51 p.m.