Type: Package
Package: chromatographR
Title: Chromatographic Data Analysis Toolset
Version: 0.7.5.9000
Authors@R: c(
    person("Ethan", "Bass", , "ethanbass@gmail.com", role = c("aut", "cre"),
           comment = c(ORCID = "0000-0002-6175-6739")),
    person(c("Hans","W"), "Borchers", role = c("ctb", "cph"),
            comment = c("Author of savgol and pinv functions bundled from pracma"))
    )
Maintainer: Ethan Bass <ethanbass@gmail.com>
Description: Tools for high-throughput analysis of HPLC-DAD/UV
        chromatograms (or similar data). Includes functions for
        preprocessing, alignment, peak-finding and fitting, peak-table
        construction, data-visualization, etc. Preprocessing and
        peak-table construction follow the rough formula laid out in
        'alsace' (Wehrens, R., Bloemberg, T.G., and Eilers P.H.C.,
        2015. <doi:10.1093/bioinformatics/btv299>. Alignment of
        chromatograms is available using parametric time warping (as
        implemented in the 'ptw' package) (Wehrens, R., Bloemberg,
        T.G., and Eilers P.H.C. 2015.
        <doi:10.1093/bioinformatics/btv299>) or variable penalty
        dynamic time warping (as implemented in 'VPdtw') (Clifford, D.,
        & Stone, G. 2012. <doi:10.18637/jss.v047.i08>). Peak-finding
        uses the algorithm by Tom O'Haver
        <https://terpconnect.umd.edu/~toh/spectrum/PeakFindingandMeasurement.htm>.
        Peaks are then fitted to a gaussian or exponential-gaussian
        hybrid peak shape using non-linear least squares (Lan, K. &
        Jorgenson, J. W. 2001. <doi:10.1016/S0021-9673(01)00594-5>).
        See the vignette for more details and suggested workflow.
License: GPL (>= 2)
URL: https://ethanbass.github.io/chromatographR/,
        https://github.com/ethanbass/chromatographR/
BugReports: https://github.com/ethanbass/chromatographR/issues/
Depends: R (>= 4.1.0)
Imports: caTools, chromConverter, dynamicTreeCut, fastcluster, Formula,
        fs, graphics, grDevices, lattice, methods, minpack.lm,
        parallel, ptw, purrr, scales, stats, utils, VPdtw
Suggests: cowplot, ggplot2, knitr, openxlsx, pbapply, plotly, pvclust,
        reticulate, rmarkdown, rsvg, spelling, testthat (>= 3.0.0),
        vdiffr
VignetteBuilder: knitr
Config/testthat/edition: 3
Config/Needs/website: ggordiplots, rdryad, vegan, quarto
Encoding: UTF-8
Language: en-US
LazyData: true
LazyDataCompression: xz
RoxygenNote: 7.3.3
Config/pak/sysreqs: cmake make libicu-dev libpng-dev libuv1-dev
        libxml2-dev python3
Repository: https://ethanbass.r-universe.dev
Date/Publication: 2026-05-31 17:23:04 UTC
RemoteUrl: https://github.com/ethanbass/chromatographR
RemoteRef: HEAD
RemoteSha: 4d916a3e012cd16c4bf6f4d58b34155d42706401
NeedsCompilation: no
Packaged: 2026-05-31 18:11:41 UTC; root
Author: Ethan Bass [aut, cre] (ORCID: <https://orcid.org/0000-0002-6175-6739>),
  Hans W Borchers [ctb, cph] (Author of savgol and pinv functions bundled
    from pracma)