Package: ChemoSpec2D
Type: Package
Title: Exploratory Chemometrics for 2D Spectroscopy
Version: 0.5.1
Date: 2025-04-09
Authors@R: c(
    person("Bryan A.", "Hanson",
    role = c("aut", "cre"), email =
    "hanson@depauw.edu",
    comment = c(ORCID = "0000-0003-3536-8246")))
Description: A collection of functions for exploratory chemometrics of
        2D spectroscopic data sets such as COSY (correlated
        spectroscopy) and HSQC (heteronuclear single quantum coherence)
        2D NMR (nuclear magnetic resonance) spectra. 'ChemoSpec2D'
        deploys methods aimed primarily at classification of samples
        and the identification of spectral features which are important
        in distinguishing samples from each other. Each 2D spectrum (a
        matrix) is treated as the unit of observation, and thus the
        physical sample in the spectrometer corresponds to the sample
        from a statistical perspective.  In addition to chemometric
        tools, a few tools are provided for plotting 2D spectra, but
        these are not intended to replace the functionality typically
        available on the spectrometer. 'ChemoSpec2D' takes many of its
        cues from 'ChemoSpec' and tries to create consistent graphical
        output and to be very user friendly.
License: GPL-3
Depends: R (>= 3.5), ChemoSpecUtils (>= 1.0)
Imports: tools, utils, colorspace, readJDX, ggplot2
Suggests: knitr, tinytest, irlba, ThreeWay, multiway, parallel,
        matrixStats, R.utils, mlrMBO, ParamHelpers, smoof, mlr, lhs,
        RcppRoll, rmarkdown, robustbase, bookdown, CMLS
URL: https://github.com/bryanhanson/ChemoSpec2D
BugReports: https://github.com/bryanhanson/ChemoSpec2D/issues
ByteCompile: TRUE
VignetteBuilder: knitr
Encoding: UTF-8
RoxygenNote: 7.3.2
Roxygen: list(roclets = c("namespace", "rd"))
Config/pak/sysreqs: cmake make libicu-dev libuv1-dev libssl-dev
Repository: https://bryanhanson.r-universe.dev
Date/Publication: 2025-04-09 21:57:08 UTC
RemoteUrl: https://github.com/bryanhanson/chemospec2d
RemoteRef: HEAD
RemoteSha: 48e3f7dd94e105e17a12b30aaa359cc0f4f839ee
NeedsCompilation: no
Packaged: 2026-06-09 08:46:51 UTC; root
Author: Bryan A. Hanson [aut, cre] (ORCID:
    <https://orcid.org/0000-0003-3536-8246>)
Maintainer: Bryan A. Hanson <hanson@depauw.edu>