GCalignR: Simple Peak Alignment for Gas-Chromatography Data

Aligns peak based on peak retention times and matches homologous peaks across samples. The underlying alignment procedure comprises three sequential steps. (1) Full alignment of samples by linear transformation of retention times to maximise similarity among homologous peaks (2) Partial alignment of peaks within a user-defined retention time window to cluster homologous peaks (3) Merging rows that are likely representing homologous substances (i.e. no sample shows peaks in both rows and the rows have similar retention time means). The algorithm is described in detail in Ottensmann et al., 2018 <doi:10.1371/journal.pone.0198311>.

Version: 1.0.7
Depends: R (≥ 3.2.5)
Imports: ggplot2 (≥ 2.2.1), graphics, stats, readr, reshape2, stringr, utils, pbapply, methods, tibble
Suggests: knitr, pander, rmarkdown, testthat, vegan (≥ 2.4.2)
Published: 2024-07-03
DOI: 10.32614/CRAN.package.GCalignR
Author: Meinolf Ottensmann ORCID iD [aut, cre], Martin Stoffel [aut], Hazel J. Nichols [aut], Joseph I. Hoffman [aut]
Maintainer: Meinolf Ottensmann <meinolf.ottensmann at web.de>
BugReports: https://github.com/mottensmann/GCalignR/issues
License: GPL-2 | GPL-3 | file LICENSE [expanded from: GPL (≥ 2) | file LICENSE]
URL: https://github.com/mottensmann/GCalignR
NeedsCompilation: no
Language: en-GB
Citation: GCalignR citation info
Materials: README NEWS
In views: ChemPhys
CRAN checks: GCalignR results


Reference manual: GCalignR.pdf
Vignettes: GCalignR: How does the Algorithms work?
GCalignR Step by Step


Package source: GCalignR_1.0.7.tar.gz
Windows binaries: r-devel: GCalignR_1.0.7.zip, r-release: GCalignR_1.0.7.zip, r-oldrel: GCalignR_1.0.7.zip
macOS binaries: r-release (arm64): GCalignR_1.0.7.tgz, r-oldrel (arm64): GCalignR_1.0.7.tgz, r-release (x86_64): GCalignR_1.0.7.tgz, r-oldrel (x86_64): GCalignR_1.0.7.tgz
Old sources: GCalignR archive


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