ChemoSpecChemoSpec is an R package for the chemometric analysis of spectra.
It consists of functions for plotting spectra (NMR, IR etc) and carrying out various forms of exploratory data analysis, such as HCA and PCA. The design allows comparison of data from samples which fall into groups such as treatment vs. control. Robust methods appropriate for this type of high-dimensional data are available. One can also analyze chromatograms with ChemoSpec. ChemoSpec is designed to be very user friendly for people with limited background in R. Considerable effort was made to ensure consistency across the various functions and plots.
ChemoSpec has been cited! Deborah L. Sills & James M. Gossett "Using FT-IR to Predict Saccharification from Enzymatic Hydrolysis of Alkalai-Pretreated Biomass" Biotechnology and Bioengineering DOI: 10.1002/bit.23314 Congratulations Deborah!
You can access the tarball and source files for ChemoSpec at GitHub or download it directly from the CRAN mirror of your choice. ChemoSpec is composed of only R source files, nothing is complied. Hence, it should be platform independent.
Some of the plots that ChemoSpec can create are shown here (created from the package examples). In addition to the plots here, there are many more functions for manipulating and analyzing spectroscopic or chromatographic data sets, For more information, download and install the package and check out the documentation, in particular the vignette. Or, take a look at the poster I gave at userR! 2010, and here's a poster about some new features. Questions, comments or suggestions, please e-mail.
This page maintained by Bryan Hanson, Dept of Chemistry & Biochemistry. Last update: April 8, 2014