Extend-NMR: Extending NMR for Functional and Structural Genomics
TopSpin MDD PRODECOMP AUREMOL CCPN ARIA ISD HADDOCK CING Deposition
Partner 5B:University of Gothenburg
People involved:Victor Jaravine & Vladislav Orekhov
Websites: http://nmr.gu.se/~mdd/Downloads &
http://groups.google.com/group/mddnmr

MDDNMR: processing of Non-Uniformly Sampled Spectra

MddNMR is an implementation of Multi-Dimensional Decomposition (MDD) for processing of non-uniformly sampled (NUS) multidimensional NMR spectra. The package includes also a routine to produce optimized NUS schedule that can be used to setup N-dimensional NUS NMR experiments. In the NUS acquisition, only a fraction of full (conventional) data set is recorded. MddNMR works by replenishing missing data points in the full matrix followed by regular FT processing of the complete data.


Role of Multi-Dimensional Decomposition (MDD) in the processing: the software replenishes data points in the indirect dimensions that are missing in the NUS set and produces the full data set amenable for regular Fourier transform
Examples: Protein structures solved using 4D NUS-MDD NOESY experiments: (left) VDAC-1 - integral membrane anion channel, Hiller et al, 2008, Sience; (right) Malate Sinthase G, globular protein 82 kDa, Tugarinov et al, 2005, PNAS

MddNMR Features

  • Generation of NUS schedules
  • Processing of N-dimensional NUS/Full spectra
  • Hyper-dimensional analysis of spectral data sets
  • Targeted acquisition for optimal data collection
  • Compact representation of mD spectra for display and analysis
  • Output to USF3 format using nD shape representation
  • ntegration with CCPN, TopSpin (Bruker), VnmrJ (Varian) for data acquisition and analsys