CRAN Task View: Chemometrics and Computational Physics

Maintainer:Katharine Mullen
Contact:katharine.mullen at stat.ucla.edu
Version:2014-12-18

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 packages ChemometricsWithR and ChemometricsWithRData.

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 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

Independent Component Analysis

Clustering

Variable Selection

Self-Organizing Maps

Differential Equations

Calibration

Cellular Automata

Thermodynamics

Interfaces to External Libraries

Spectroscopy

Mass Spectrometry

Functional Magnetic Resonance Imaging

Fluorescence Lifetime Imaging Microscopy

Carbon Dating

X-Ray Diffractograms

Astronomy and astrophysics

Optics and Scattering Approximations

Energy Modeling

Positron Emission Tomography

Water and Soil Chemistry

CRAN packages:

Related links: