MVAPACK

Website

http://bionmr.unl.edu/mvapack.php

Description

This is designed as a complete workflow for NMR analysis. It contains functions for preprocessing, pretreatment, modeling and validation. Preprocessing functions include: apodization, zero-filling, Fourier transformation, phase correction, ROI selection, peak picking, integration and referencing. Functions for data pretreatment include scaling, normalisation, alignment, binning and denoising. A number of statistical techniques are also provided: PCA, LDA, PLS and OPLS. Monte Carlo n-fold internal cross-validation is used and CV-ANOVA and response permutation significance testing can be used to validate supervised models. It also contains an implementation of the icoshift algorithm.

Functionality

• Workflow

Instrument Data Type

• NMR/1H NMR

Approaches

Computer Skills

Advanced

Software Type

Package

Interface

Command line interface

Operating System (OS)

• Unix/Linux
• Mac OS

Language

Octave

Dependencies

N/A

Input Formats - Open

NMRPipe

Input Formats - Proprietary

Bruker

Published

2014

Last Updated

2015

License

GPL-3

Paper

http://www.ncbi.nlm.nih.gov/pubmed/24576144

PMID

24576144