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: |
5.0.88 |
| Depends: |
R (≥ 3.1), ChemoSpecUtils |
| Imports: |
plyr, stats, utils, grDevices |
| Suggests: |
IDPmisc, knitr, js, NbClust, lattice, baseline, mclust, pls, clusterCrit, R.utils, RColorBrewer, seriation, MASS, robustbase, grid, pcaPP, jsonlite, gsubfn, amap, signal, rgl, readJDX (≥ 0.3), speaq |
| Published: |
2018-10-15 |
| Author: |
Bryan A. Hanson [aut, cre] (ORCID 0000-0003-3536-8246),
Mike Bostock [cph, ctb] (author of the d3.js library used by
plotSpectraJS, http://d3js.org) |
| Maintainer: |
Bryan A. Hanson <hanson at depauw.edu> |
| BugReports: |
https://github.com/bryanhanson/ChemoSpec/issues |
| License: |
GPL-3 |
| URL: |
https://github.com/bryanhanson/ChemoSpec |
| NeedsCompilation: |
no |
| Materials: |
NEWS |
| In views: |
ChemPhys |
| CRAN checks: |
ChemoSpec results |