NMRLab

NMRLab is a software package for NMR processing written in MATLAB currently developed at the University of Birmingham. It contains of a series of processing algorithms for 1D, 2D and 3D processing including apodization functions, linear prediction, Fourier transformation, baseline correction. It also includes routines for wavelet denoising of spectra. A simple interface is available to set up processing parameters. The current version supports Bruker and Varian file formats.

MetaboLab is an extension of NMRLab for metabolomics post-processing. It includes routines for Bruker and Varian data, including alignment tools, various scaling algorithms (autoscale, Pareto scaling and glog transform), graphical selection of exclusion regions, bucketing, wavelet de-noising algorithms and links to PCA and PLS algorithms.

See the following references for more details:

U.L. Günther, C. Ludwig, H. Rüterjans - NMRLAB - Advanced NMR Data Processing in Matlab. J Magn Reson, 145(2), 201-208 (2000)

U.L. Günther, C. Ludwig, H. Rüterjans - WAVEWAT—Improved Solvent Suppression in NMR Spectra Employing Wavelet Transforms. J Magn Reson, 156(1), 19-25 (2002).

C. Ludwig and U. Günther - MetaboLab - advanced NMR data processing and analysis for metabolomics. BMC Bioinformatics, 12, 366, (2011).

NMRKIN is a related package for simulating line shapes derived from two-dimensional spectra in proteins.  See the following reference for more details:

U.L. Günther and B. Schaffhausen - NMRKIN: Simulating line shapes from two-dimensional spectra of proteins upon ligand binding. J Biomol NMR, 22(3), 201-209 (2002).

The software can be downloaded after agreeing to this license.

A software manual is available here.

A few tutorial videos illustrating the use of NMRLab/MetaboLab are posted here.