Package: ChemoSpec
Type: Package
Title: Exploratory Chemometrics for Spectroscopy
Version: 6.3.1
Date: 2025-09-08
Authors@R: c(
    person("Bryan A.", "Hanson",
      role = c("aut", "cre"), email =
      "hanson@depauw.edu",
      comment = c(ORCID = "0000-0003-3536-8246")),
    person("Mike", "Bostock",
      role = c("cph", "ctb"),
      comment = "author of the d3.js library used by plotSpectraJS, http://d3js.org"),
    person("Matt", "Keinsley",
      role = "ctb",
      comment = "author of initial AOV-PCA code"),
    person("Tejasvi", "Gupta",
      role = "ctb",
      comment = "author of ggplot2 and plotly graphics interfaces"))
Description: A collection of functions for top-down exploratory data
        analysis of spectral data including nuclear magnetic resonance
        (NMR), infrared (IR), Raman, X-ray fluorescence (XRF) and other
        similar types of spectroscopy. Includes functions for plotting
        and inspecting spectra, peak alignment, hierarchical cluster
        analysis (HCA), principal components analysis (PCA) and
        model-based clustering. Robust methods appropriate for this
        type of high-dimensional data are available. ChemoSpec is
        designed for structured experiments, such as metabolomics
        investigations, where the samples fall into treatment and
        control groups. Graphical output is formatted consistently for
        publication quality plots. ChemoSpec is intended to be very
        user friendly and to help you get usable results quickly. A
        vignette covering typical operations is available.
License: GPL-3
Depends: R (>= 3.5), ChemoSpecUtils (>= 1.0)
Imports: stats, utils, grDevices, reshape2, readJDX (>= 0.6),
        patchwork, ggplot2, plotly, lattice, grid, magrittr
Suggests: IDPmisc, js, NbClust, clusterCrit, baseline, mclust, pls,
        R.utils, RColorBrewer, seriation, MASS, pcaPP, jsonlite,
        signal, speaq, elasticnet, irlba, chemometrics, amap, tinytest,
        roxut
URL: https://bryanhanson.github.io/ChemoSpec/
BugReports: https://github.com/bryanhanson/ChemoSpec/issues
ByteCompile: TRUE
Encoding: UTF-8
RoxygenNote: 7.3.3
Roxygen: list(roclets = c("namespace", "rd", "roxut::tests_roclet"),
        markdown = TRUE)
NeedsCompilation: no
Config/pak/sysreqs: cmake make libicu-dev libuv1-dev libssl-dev
Repository: https://bryanhanson.r-universe.dev
Date/Publication: 2025-09-08 22:30:57 UTC
RemoteUrl: https://github.com/bryanhanson/chemospec
RemoteRef: HEAD
RemoteSha: 0e963a9ebb04a7e250300f1c63f8aa83f1a3dc7d
Packaged: 2026-06-06 07:41:03 UTC; root
Author: Bryan A. Hanson [aut, cre] (ORCID:
    <https://orcid.org/0000-0003-3536-8246>),
  Mike Bostock [cph, ctb] (author of the d3.js library used by
    plotSpectraJS, http://d3js.org),
  Matt Keinsley [ctb] (author of initial AOV-PCA code),
  Tejasvi Gupta [ctb] (author of ggplot2 and plotly graphics interfaces)
Maintainer: Bryan A. Hanson <hanson@depauw.edu>