ChemoSpec: Exploratory Chemometrics for Spectroscopy

A collection of functions for plotting spectra (NMR, IR etc) and carrying out various forms of top-down exploratory data analysis, such as HCA, PCA and model-based clustering. The design allows comparison of data from samples which fall into groups such as treatment vs. control. Robust methods appropriate for this type of high-dimensional data are available. ChemoSpec is designed to be very user friendly and suitable for people with limited background in R.

Version: 3.0-1
Depends: R (≥ 3.0)
Imports: pls, amap, chemometrics, robustbase, RColorBrewer, plyr, pcaPP, mvtnorm, mvoutlier, grid, rgl, R.utils, mclust, MASS, baseline, IDPmisc, gsubfn, lattice, seriation, clusterCrit, speaq
Suggests: mvbutils, sna, knitr
Published: 2015-01-21
Author: Bryan A. Hanson DePauw University, Greencastle Indiana USA
Maintainer: Bryan A. Hanson <hanson at>
License: GPL-3
NeedsCompilation: no
Citation: ChemoSpec citation info
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_3.0-1.tar.gz
Windows binaries: r-devel:, r-release:, r-oldrel:
OS X Snow Leopard binaries: r-release: ChemoSpec_2.0-2.tgz, r-oldrel: ChemoSpec_2.0-2.tgz
OS X Mavericks binaries: r-release: ChemoSpec_2.0-2.tgz
Old sources: ChemoSpec archive