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.

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Description file content

Package
ChemoSpec
Type
Package
Title
Exploratory Chemometrics for Spectroscopy
Version
5.0.88
Date
2018-10-15
Description
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.
License
GPL-3
Depends
R (>= 3.1), ChemoSpecUtils
Imports
plyr, stats, utils, grDevices
URL
ByteCompile
TRUE
BugReports
https://github.com/bryanhanson/ChemoSpec/issues
VignetteBuilder
knitr
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
RoxygenNote
6.1.0
NeedsCompilation
no
Packaged
2018-10-15 20:08:29 UTC; bryanhanson
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
Repository
CRAN
Date/Publication
2018-10-15 22:40:09 UTC

install.packages('ChemoSpec')

5.0.88

a month ago

https://github.com/bryanhanson/ChemoSpec

Bryan A. Hanson

GPL-3

Depends on

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

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