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.

Domingo-Almenara, X., Brezmes, J., Vinaixa, M., Samino, S., Ramirez, N., Ramon-Krauel, M., Lerin, C., Díaz, M., Ibáñez, L., Correig, X. and Perera-Lluna, A., 2016. eRah: a computational tool integrating spectral deconvolution and alignment with quantification and identification of metabolites in GC/MS-based metabolomics. Analytical Chemistry, 88(19), pp.9821-9829.

eRah development version. For downloads, please use CRAN https://CRAN.R-project.org/package=erah

Installation

From an R console, execute:

install.packages('erah')

To install this development version, execute:

remotes::install_github('xdomingoal/erah-devel')

Learn more

The package documentation can be browsed online at https://xdomingoal.github.io/erah-devel/.

If this is your first time using erah see the manual for information on how to get started.

If you believe you’ve found a bug in erah, please file a bug (and, if possible, a reproducible example) at https://github.com/xdomingoal/erah-devel/issues.