ChemoSpec: Exploratory Chemometrics for Spectroscopy

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.

Version: 6.1.10
Depends: R (≥ 3.5), ChemoSpecUtils (≥ 1.0)
Imports: stats, utils, grDevices, reshape2, readJDX (≥ 0.6), patchwork, ggplot2, plotly, magrittr
Suggests: IDPmisc, knitr, js, NbClust, clusterCrit, lattice, baseline, mclust, pls, R.utils, RColorBrewer, seriation, MASS, grid, pcaPP, jsonlite, signal, speaq, tinytest, elasticnet, irlba, rmarkdown, bookdown, chemometrics, hyperSpec, amap, gsubfn, roxut
Published: 2024-02-03
DOI: 10.32614/CRAN.package.ChemoSpec
Author: Bryan A. Hanson ORCID iD [aut, cre], Mike Bostock [cph, ctb] (author of the d3.js library used by plotSpectraJS,, Matt Keinsley [ctb] (author of initial AOV-PCA code), Tejasvi Gupta [ctb] (author of ggplot2 and plotly graphics)
Maintainer: Bryan A. Hanson <hanson at>
License: GPL-3
NeedsCompilation: no
Materials: README NEWS
In views: ChemPhys, Omics
CRAN checks: ChemoSpec results


Reference manual: ChemoSpec.pdf
Vignettes: An R Package for Chemometric Analysis of Spectra (NMR, IR etc


Package source: ChemoSpec_6.1.10.tar.gz
Windows binaries: r-devel:, r-release:, r-oldrel:
macOS binaries: r-release (arm64): ChemoSpec_6.1.10.tgz, r-oldrel (arm64): ChemoSpec_6.1.10.tgz, r-release (x86_64): ChemoSpec_6.1.10.tgz, r-oldrel (x86_64): ChemoSpec_6.1.10.tgz
Old sources: ChemoSpec archive

Reverse dependencies:

Reverse imports: ir
Reverse suggests: AlpsNMR, ChemoSpecUtils, LearnPCA


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