CRAN Task View: Chemometrics and Computational Physics

Maintainer:Katharine Mullen
Contact:katharine.mullen at
Contributions:Suggestions and improvements for this task view are very welcome and can be made through issues or pull requests on GitHub or via e-mail to the maintainer address. For further details see the Contributing guide.
Citation:Katharine Mullen (2024). CRAN Task View: Chemometrics and Computational Physics. Version 2024-01-29. URL
Installation:The packages from this task view can be installed automatically using the ctv package. For example, ctv::install.views("ChemPhys", coreOnly = TRUE) installs all the core packages or ctv::update.views("ChemPhys") installs all packages that are not yet installed and up-to-date. See the CRAN Task View Initiative for more details.

Chemometrics and computational physics are concerned with the analysis of data arising in chemistry and physics experiments, as well as the simulation of physico-chemico systems. Many of the functions in base R are useful for these ends.

The second edition of Chemometrics with R: Multivariate Data Analysis in the Natural and Life Sciences by Ron Wehrens, ISBN 978-3-662-62027-4, Springer, 2020, provides an introduction to multivariate statistics in the life sciences, as well as coverage of several specific topics from the area of chemometrics. The associated package ChemometricsWithR facilitates reproduction of the examples in the book.

The book Modern Statistical Methods for Astronomy With R Applications by Eric D. Feigelson and G. Jogesh Babu, ISBN-13: 9780521767279, Cambridge, 2012, provides an introduction to statistics for astronomers and an overview of the foremost methods being used in astrostatistical analysis, illustrated by examples in R.

The book by Kurt Varmuza and Peter Filzmoser, Introduction to Multivariate Statistical Analysis in Chemometrics, ISBN 978-1-420-05947-2, CRC Press, 2009, is associated with the package chemometrics.

A special issue of R News with a focus on R in Chemistry was published in August 2006. A special volume of Journal of Statistical Software (JSS) dedicated to Spectroscopy and Chemometrics in R was published in January 2007.

Please e-mail the maintainer, submit an issue or pull request in the GitHub repository linked above, if we have omitted something of importance, or if a new package or function should be mentioned here.

Linear Regression Models

Nonlinear Regression Models

Curve Resolution

Partial Least Squares

Principal Component Analysis

Factor Analysis

Compositional Data Analysis

Independent Component Analysis


Variable Selection

Self-Organizing Maps

Differential Equations



Cellular Automata


Interfaces to External Libraries



Mass Spectrometry

Magnetic Resonance Imaging, Magnetic Resonance Spectroscopy

Fluorescence Lifetime Imaging Microscopy

Fluorescence Fluctuation Spectroscopy

Carbon Dating

Astronomy and Astrophysics

Energy Modeling

Water and Soil Chemistry

Titration Curves


Health Physics

CRAN packages

Core:ALS, chemCal, Iso, kohonen, nnls, pls, PTAk.
Regular:AeroSampleR, albatross, AquaEnv, astrodatR, astroFns, Bchron, BioMark, bvls, celestial, chemometrics, ChemoSpec, ChemoSpec2D, CHNOSZ, chromConverter, clustvarsel, compositions, constants, cosmoFns, drc, eChem, elasticnet, enpls, enviPat, errors, fastICA, fingerprint, FITSio, GCalignR, HaDeX, homals, IAPWS95, investr, ISRaD, LCMSQA, leaps, LearnPCA, lira, lspls, MALDIquant, MALDIquantForeign, mdatools, measurements, metRology, minpack.lm, MSbox, nimbleCarbon, NIRStat, NISTunits, nlme, nlreg, OrgMassSpecR, panstarrs, pcaPP, pcv, psy, quantities, RadData, radsafer, RaMS, rcarbon, rcdk, rcdklibs, readBrukerFlexData, readMzXmlData, RGCxGC, RobPer, RpeakChrom, SCEPtER, SCEPtERbinary, serrsBayes, simecol, snapshot, solaR, som, SPADAR, spDates, speaq, spectralAnalysis, spectrino, spls, standartox, stellaR, stepPlr, subselect, TIMP, titrationCurves, units, varSelRF, webchem.
Archived:FCSlib, UPMASK.

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