ChemoSpec: Exploratory Chemometrics for Spectroscopy

A collection of functions for top-down exploratory data analysis of spectral data including nuclear magnetic resonance (NMR), infrared (IR), Raman, X-ray fluorescence (XRF) and other similar types of spectroscopy. Includes functions for plotting and inspecting spectra, peak alignment, hierarchical cluster analysis (HCA), principal components analysis (PCA) and model-based clustering. Robust methods appropriate for this type of high-dimensional data are available. ChemoSpec is designed for structured experiments, such as metabolomics investigations, where the samples fall into treatment and control groups. Graphical output is formatted consistently for publication quality plots. ChemoSpec is intended to be very user friendly and to help you get usable results quickly. A vignette covering typical operations is available.

Package details

AuthorBryan A. Hanson [aut, cre] (ORCID 0000-0003-3536-8246), Mike Bostock [cph, ctb] (author of the d3.js library used by plotSpectraJS,, Matt Keinsley [ctb] (author of initial AOV-PCA code)
MaintainerBryan A. Hanson <[email protected]>
Package repositoryView on CRAN
Installation Install the latest version of this package by entering the following in R:

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ChemoSpec documentation built on Nov. 29, 2018, 1:04 a.m.