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: |
6.3.1 |
| Depends: |
R (≥ 3.5), ChemoSpecUtils (≥ 1.0) |
| Imports: |
stats, utils, grDevices, reshape2, readJDX (≥ 0.6), patchwork, ggplot2, plotly, lattice, grid, magrittr |
| Suggests: |
IDPmisc, js, NbClust, clusterCrit, baseline, mclust, pls, R.utils, RColorBrewer, seriation, MASS, pcaPP, jsonlite, signal, speaq, elasticnet, irlba, chemometrics, amap, tinytest, roxut |
| Published: |
2025-09-09 |
| 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 |