ChemoSpec : An R Package for Chemometric Analysis of Spectroscopic Data and Chromatograms ( Package Version 1 . 61-3 )

ChemoSpec[1] is a collection of functions for plotting spectra (NMR, IR etc, as well as chromatograms) and carrying out various forms of top-down exploratory data analysis, such as hierarchical cluster analysis (HCA), principal components analysis (PCA) and model-based clustering. Robust methods appropriate for this type of high-dimensional data are employed. ChemoSpec is designed to facilitate comparison of samples from treatment and control groups. It is designed to be user friendly and suitable for people with limited background in R. This vignette gives some background on ChemoSpec and takes the reader through a typical workflow. * The development of ChemoSpec has been generously supported by DePauw University in the form of sabbatical funding and a Fisher Fellowship. Thanks!

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