CRAN Task View: Chemometrics and Computational Physics

Maintainer:Katharine Mullen
Contact:katharine.mullen at

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 book Chemometrics with R by Ron Wehrens, ISBN: 978-3-642-17840-5, Springer, 2011, provides an introduction to multivariate statistics in the life sciences, as well as coverage of several specific topics from the area of chemometrics; the examples in the book are possible to reproduce using the package ChemometricsWithR.

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 oscopy and Chemometrics in R was published in January 2007.

Please let us know 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

Functional Magnetic Resonance Imaging

Fluorescence Lifetime Imaging Microscopy

Fluorescence Excitation-Emission Matrix (EEM)

Carbon Dating

X-Ray Diffractograms

Astronomy and astrophysics

Optics and Scattering Approximations

Energy Modeling

Positron Emission Tomography

Water and Soil Chemistry

Titration Curves

CRAN packages:

Related links: