Title: Automated Spectral Deconvolution, Alignment, and Metabolite
Identification in GC/MS-Based Untargeted Metabolomics
Author: Xavier Domingo-Almenara, Alexandre Perera, Maria Vinaixa, Sara Samino, Marta Diaz, Lourdes Ibanez, Xavier Correig, Jesus Brezmes, Oscar Yanes
Imports: osd, ncdf4, caTools, nnls, HiClimR, igraph, signal, quantreg,
Description: Automated compound deconvolution, alignment across samples, and identification of metabolites by spectral library matching in Gas Chromatography - Mass spectrometry (GC-MS) untargeted metabolomics. eRah outputs a table with compound names, matching scores and the integrated area of the compound for each sample.
Packaged: 2016-04-12 09:08:10 UTC; xavidomingo

Packaged: 2016-04-22 11:55:53 UTC; xavidomingo

Author: Xavier Domingo-Almenara, Sara Samino, Maria Vinaixa, Alexandre Perera, Oscar Yanes
Packaged: 2016-09-02 09:02:06 UTC; xavidomingo

Description: 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.
Packaged: 2016-10-13 18:48:56 UTC; xavidomingo

Packaged: 2016-10-17 15:50:26 UTC; xavidomingo

Packaged: 2017-01-13 19:45:21 UTC; xavidomingo

Author: Xavier Domingo-Almenara [aut, cre, cph], Sara Samino [aut], Maria Vinaixa [aut], Alexandre Perera [aut, ths], Jesus Brezmes [aut, ths], Oscar Yanes [aut, ths]
Imports: ncdf4, nnls, igraph, signal, quantreg, XML, methods
Description: 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>.
Packaged: 2018-07-10 21:45:39 UTC; xavidomingo