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. submitted .


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install.packages("GCalignR")

1.0.0 by Meinolf Ottensmann, 8 days ago


https://github.com/mottensmann/GCalignR


Report a bug at https://github.com/mottensmann/GCalignR/issues


Browse source code at https://github.com/cran/GCalignR


Authors: Meinolf Ottensmann [aut, cre], Martin Stoffel [aut], Hazel J. Nichols [aut], Joseph I. Hoffman [aut]


Documentation:   PDF Manual  


GPL (>= 2) license


Imports ggplot2, graphics, stats, readr, reshape2, stringr, utils, pbapply

Suggests knitr, pander, rmarkdown, testthat, vegan


See at CRAN