ChemoSpec: Exploratory Chemometrics for Spectroscopy

A collection of functions for top-down exploratory data analysis of spectral data obtained via nuclear magnetic resonance (NMR), infrared (IR) or Raman 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 with metabolomics data sets in mind, where the samples fall into groups such as treatment and control. Graphical output is formatted consistently for publication quality plots. ChemoSpec is intended to be very user friendly and help you get usable results quickly. A vignette covering typical operations is available.

Version: 4.4.97
Depends: R (≥ 3.1)
Imports: plyr, stats, utils, grDevices
Suggests: mvbutils, sna, knitr, IDPmisc, js, NbClust, lattice, baseline, mclust, pls, clusterCrit, R.utils, RColorBrewer, seriation, MASS, robustbase, grid, pcaPP, jsonlite, gsubfn, amap, signal, rgl, readJDX, speaq
Published: 2017-12-12
Author: Bryan A. Hanson [aut, cre], Mike Bostock [cph, ctb] (author of the d3.js library used in plotSpectraJS,
Maintainer: Bryan A. Hanson <hanson at>
License: GPL-3
NeedsCompilation: no
Materials: NEWS
In views: ChemPhys
CRAN checks: ChemoSpec results


Reference manual: ChemoSpec.pdf
Vignettes: An R Package for Chemometric Analysis of Spectra (NMR, IR etc)
Package source: ChemoSpec_4.4.97.tar.gz
Windows binaries: r-devel:, r-release:, r-oldrel:
OS X El Capitan binaries: r-release: ChemoSpec_4.4.97.tgz
OS X Mavericks binaries: r-oldrel: ChemoSpec_4.4.97.tgz
Old sources: ChemoSpec archive


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