GCalignR

Simple Peak Alignment for Gas-Chromatography Data

Hazel J. Nichols, Meinolf Ottensmann, Martin Stoffel, Joseph I. Hoffman

Last update: 22 January 2024

Copyright license: GNU General Public License, version 3.0, GNU General Public License, version 2.0, File License

Software version identifier: 1.0.5, 0.1.0, 1.0.0, 1.0.1, 1.0.2, 1.0.3, 1.0.6

Source code repository: https://github.com/cran/GCalignR

Description

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>.

Cites work

GCalignR: An R package for aligning gas-chromatography data for ecological and evolutionary studies

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