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Multidimensional decomposition (MDD) is a mathematical tool for processing
3D or higher dimensionality NMR spectra. For theoretical background,
examples and applications, please see the references. For the purposes
of this text, it is important to understand that MDD is able to reconstruct
a complete spectrum from approximately 30% of FIDs that are actually
recorded, the so called sparse or non-uniformly sampled (NUS) spectrum.
The program MDDGUI combines a few scripts to prepare the input
and process the output of the actual MDD calculation. So far it works
only for 3D spectra. The whole process currently has 8 steps as follows
- Insert zeros into the Bruker SER or Varian FID file.
As we currently use NMRPIPE in some steps of the processing,
it is required that the recorded FIDs are placed in their proper positions
as if all 100% of the spectrum were recorded, not just the 30%.
- Convert the newly produced SER-/FID-style file into
NMRPIPE format (BRUK2PIPE or VAR2PIPE).
- Find the proper phase corrections in the acquisition (directly detected)
dimension by processing the first plane of the spectrum (it is complete
for Bruker, but not Varian data sets). Uses NMRPIPE.
- Fourier transform the acquisition dimension for the whole spectrum
and extract the region to be calculated, e.g.
N,
aromatic or aliphatic (NMRPIPE).
- Convert the newly produced NMRPIPE file into the format understood
by MDD software.
- Calculate and save the result.
- Use the result from step 6 to reconstruct missing data.
- Fourier transform the indirect dimensions.
Next: Recording the data
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Aleksandras Gutmanas
2009-01-26