Automated Spectral Deconvolution, Alignment, and Metabolite Identification in GC/MS-Based Untargeted Metabolomics
Overview
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.
- Faster aligment algorithm implementation.
From inst/NEWS in the release
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- NOTE12 OK, 1 NOTE2026-08-01
- OK12 OK2026-04-25
- NOTE13 OK, 1 NOTE2026-04-22
- ERROR12 OK, 1 NOTE, 1 ERROR2026-04-18
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- NOTE13 OK, 1 NOTE2026-03-10
Documentation
- Help pages
- 34
- Examples that run
- 17%2 run in a plain check · 10 never run
- Exported functions with examples
- 41%
- Documented parameters
- 100%
- Return-value docs
- 34%
- Help pages citing references
- 32%
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- PRs merged (all time)
- 100%
- Median days to close, 50 most recently updated closed issues
- 0
- Median days to close, 50 most recently updated closed PRs
- 0
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7 development-tooling and community-health practices detected across 4 families in the upstream repository
Checks run against github.com/xdomingoal/erah-devel on 2026-10-21.
The R CMD check workflow runs on Linux, macOS and Windows, and on R-devel
GitHub Pages site last deployed 2024-02-09 · The repository has a site deploy workflow
pkgdown site last built 2024-02-09, before release 2.2.0 (2025-07-17)
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- RR 4.6.0 released · 2026-04-24
- 2.2.0Latest
- RR 4.5.0 released · 2025-04-11
- RR 4.4.0 released · 2024-04-24
- unarchivedReturned to CRAN2023-12-20
- 2.0.12023-12-20 · diff ↗
- archivedRemoved from CRAN2023-12-18issues were not corrected in time Uses Suggested package unconditionally
- 2.0.0
- RR 4.3.0 released · 2023-04-21
- RR 4.2.0 released · 2022-04-22
- RR 4.1.0 released · 2021-05-18
- 1.1.22021-05-11 · diff ↗
- 1.1.12020-07-06 · diff ↗
- RR 4.0.0 released · 2020-04-24
- RR 3.6.0 released · 2019-04-26
- 1.1.0
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Package metadata
- First published
- 2016-04-15
- Total releases
- 12 / 10 yrs
- License
- GPL (>= 2) OSI
- Minimum R
- ≥ 4.0
- Bundled data
- 176 KB / 1 file
- Download size
- 738 KB
Cite
Cite this package
Run in R for the authors' entry:
citation("erah")The package provides a citation file, so citation() returns the authors' own entry.
It points to 10.1021/acs.analchem.6b02927.
Cite the R Observatory
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From data release v2026-10-23, which the citation names so these numbers can be found later. More on citing and the projects behind them.