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
5.1.48
Date
2019-07-25
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 (>= 3.5), ChemoSpecUtils (>= 0.3)
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, signal, rgl, readJDX (>= 0.3), speaq, tinytest, elasticnet, irlba, amap, rmarkdown, pinp, chemometrics, kableExtra
URL
BugReports
https://github.com/bryanhanson/ChemoSpec/issues
ByteCompile
TRUE
VignetteBuilder
knitr
RoxygenNote
6.1.1
NeedsCompilation
no
Packaged
2019-07-25 13:24:59 UTC; bryanhanson
Repository
CRAN
Date/Publication
2019-07-25 19:00:02 UTC
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)
Maintainer
Bryan A. Hanson

install.packages('ChemoSpec')

5.1.48

a month ago

https://bryanhanson.github.io/ChemoSpec/

Bryan A. Hanson

GPL-3

Depends on

R (>= 3.5), ChemoSpecUtils (>= 0.3)

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, signal, rgl, readJDX (>= 0.3), speaq, tinytest, elasticnet, irlba, amap, rmarkdown, pinp, chemometrics, kableExtra

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