The MVAPACK toolbox

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The MVAPACK website and software are currently in the development phase. Users may request early access with the understanding that all features may not be functional, and that they may be contacted via email to solicit feedback to improve MVAPACK.

Tools for processing and analyzing chemometric data

Traditionally, the practitioner of a chemometrics protocol is faced with the simultaneous analysis of tens to hundreds of observations. In the case of NMR metabolomics, these datasets are commonly 1D 1H NMR spectra of some cell metabolite extract or biofluid. It is not uncommon to find ad hoc toolchains or protocols involving multiple different software packages and manual data curation steps between data acquisition and data analysis. While it is still somewhat ad hoc in a broader sense, the MVAPACK toolbox provides a flexible platform in which both new and established data handling methods may be tested and automated, at least in the context of NMR datasets.

The MVAPACK toolbox provides NMR data processing functions, statistical scaling and normalization functions, model-building routines and validation functions to facilitate rapid data analysis in NMR chemometrics. The many functions in MVAPACK are documented in the MVAPACK manual, available for download here:

The MVAPACK toolbox is written in (mostly MATLAB-compatible) GNU Octave language, and is completely open-source under the GNU GPLv3. MVAPACK runs and has been tested on the GNU/Linux and Mac OS X operating systems, and requires NMRPipe to load NMR data. Feel free to use or modify the code to your purposes, and also feel free to submit bug reports and patches to our our MVAPACK address.

If you find MVAPACK useful in your research, we ask that you cite the following work:

The coffees dataset, published to illustrate the use of MVAPACK on a real dataset for real inference, is available in two forms. The first form is a considerably smaller file and includes the NMR data and the MVAPACK script used to analyze it. The second form is larger, and contains the resulting GNU Octave session data of running the script on the data. Both are available below.

MVAPACK is open source and freely available for academic use.
Industrial users may contact Robert Powers for licensing details.

MVAPACK is provided as a collaboration between the research group of Dr. Robert Powers and the Holland Computing Center.

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References

Publications related to MVAPACK