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: 6.2.0 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, roxut Published: 2025-06-15 DOI: 10.32614/CRAN.package.ChemoSpec Author: Bryan A. Hanson [aut, cre], 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 at depauw.edu> BugReports: https://github.com/bryanhanson/ChemoSpec/issues License: GPL-3 URL: https://bryanhanson.github.io/ChemoSpec/ NeedsCompilation: no Materials: README NEWS In views: ChemPhys, Omics CRAN checks: ChemoSpec results Documentation: Downloads: Reverse dependencies: Linking:Please use the canonical form https://CRAN.R-project.org/package=ChemoSpec to link to this page.
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