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ChemoSpec
View on CRAN: Click
here
Download and install ChemoSpec package within the R console
Install from CRAN:
install.packages("ChemoSpec")
Install from Github:
library("remotes")
install_github("cran/ChemoSpec") Install by package version:
library("remotes")
install_version("ChemoSpec", "6.3.1") Attach the package and use:
library("ChemoSpec")
Maintained by
Bryan A. Hanson
[Scholar Profile | Author Map]
[Scholar Profile | Author Map]
All associated links for this package
First Published: 2011-03-27
Latest Update: 2025-07-31
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.
How to cite:
Bryan A. Hanson (2011). ChemoSpec: Exploratory Chemometrics for Spectroscopy. R package version 6.3.1, https://cran.r-project.org/web/packages/ChemoSpec. Accessed 04 Jun. 2026.
Previous versions and publish date:
1.46-4 (2011-03-27 10:28), 1.47-1 (2011-07-28 19:53), 1.48-1 (2011-10-11 18:46), 1.48-4 (2011-11-03 07:50), 1.50-2 (2012-01-04 19:12), 1.51-0 (2012-05-23 21:15), 1.51-2 (2012-08-10 17:36), 1.60-4 (2013-04-02 14:58), 1.60-8 (2013-08-14 17:56), 1.60-9 (2013-08-17 00:02), 1.61-2 (2013-09-12 07:56), 1.61-3 (2013-09-20 19:09), 2.0-2 (2014-05-31 15:55), 3.0-1 (2015-01-21 17:18), 4.0-0 (2015-03-10 16:48), 4.0.1 (2015-03-16 15:25), 4.0.6 (2015-06-19 17:44), 4.1.15 (2015-07-24 07:53), 4.2.8 (2016-01-26 22:54), 4.3.17 (2016-03-24 23:25), 4.3.34 (2016-07-15 17:12), 4.4.1 (2016-12-29 11:52), 4.4.17 (2017-02-13 23:41), 4.4.85 (2017-07-27 23:26), 4.4.97 (2017-12-12 18:15), 5.0.88 (2018-10-16 00:40), 5.0.207 (2018-11-28 20:40), 5.0.225 (2018-12-19 23:40), 5.0.229 (2019-03-01 06:20), 5.1.9 (2019-06-09 20:50), 5.1.48 (2019-07-25 21:00), 5.2.12 (2020-01-24 20:30), 5.3.2 (2020-08-26 01:00), 5.3.11 (2021-03-27 03:10), 5.3.21 (2021-07-06 10:10), 6.0.1 (2021-10-11 17:10), 6.1.0 (2022-01-08 19:22), 6.1.2 (2022-02-09 04:20), 6.1.3 (2022-03-11 06:10), 6.1.4 (2022-10-22 01:27), 6.1.8 (2023-06-04 16:10), 6.1.9 (2023-06-07 13:00), 6.1.10 (2024-02-03 18:20), 6.1.11 (2025-04-15 17:00), 6.2.0 (2025-06-15 17:50), 6.3.0 (2025-07-31 18:40)
Other packages that cited ChemoSpec R package
View ChemoSpec citation profile
Other R packages that ChemoSpec depends,
imports, suggests or enhances
Complete documentation for ChemoSpec
Functions, R codes and Examples using
the ChemoSpec R package
Some associated functions: ChemoSpec-package . Spectra . SrE.IR . aovPCAloadings . aovPCAscores . aov_pcaSpectra . averageReplicates . baselineSpectra . binSpectra . c_pcaSpectra . check4Gaps . chkGraphicsOpt . chkSpectra . clupaSpectra . colorSymbol . conColScheme . cv_pcaSpectra . evalClusters . files2SpectraObject . hcaScores . hcaSpectra . hmapSpectra . hypTestScores . irlba_pcaSpectra . mclust3dSpectra . mclustSpectra . metMUD1 . normSpectra . pcaDiag . plot2Loadings . plot3dScores . plotLoadings . plotScores . plotScree . plotSpectra . plotSpectraDist . plotSpectraJS . r_pcaSpectra . removeFreq . removeGroup . removeSample . reviewAllSpectra . rowDist . sPlotSpectra . s_pcaSpectra . sampleDist . sgfSpectra . splitSpectraGroups . sumGroups . sumSpectra . surveySpectra . updateGroups .
Some associated R codes: ChemoSpec-package.R . DollarNames.R . MUD.R . Spectra.R . SrE.R . aovPCAloadings.R . aovPCAscores.R . aov_pcaSpectra.R . averageReplicates.R . avgFacLvls.R . baselineSpectra.R . binData.R . binSpectra.R . c_pcaSpectra.R . check4GapsStub.R . chkGraphicsOptStub.R . chkSpectraStub.R . cleanArgs.R . clupaSpectra.R . colorSymbolStub.R . conColSchemeStub.R . coordProjCS.R . cv_pcaSpectra.R . evalClusters.R . files2SpectraObject.R . hcaScoresStub.R . hcaSpectra.R . hmapSpectra.R . hypTestScores.R . irlba_pcaSpectra.R . isWholeNo.R . labelExtremes3d.R . makeEllipsoid.R . matrix2SpectraObject.R . mclust3dSpectra.R . mclustSpectra.R . normSpectra.R . normVec.R . onAttach.R . pcaDiag.R . plot2Loadings.R . plot3dScores.R . plotLoadings.R . plotScoresStub.R . plotScreeStub.R . plotSpectra.R . plotSpectraDist.R . plotSpectraJS.R . plotly3d.R . q2rPCA.R . r2qPCA.R . r_pcaSpectra.R . readJEOLascii.R . removeFreqStub.R . removeGroupStub.R . removeSampleStub.R . reviewAllSpectra.R . rowDistStub.R . sPlotSpectra.R . s_pcaSpectra.R . sampleDistStub.R . seXy.R . sgfSpectra.R . splitSpectraGroups.R . sumGroupsStub.R . sumSpectraStub.R . surveySpectra.R . surveySpectra2.R . updateGroupsStub.R . Full ChemoSpec package functions and examples
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