Application of iterative soft thresholding for fast reconstruction of NMR data non-uniformly sampled with multidimensional Poisson Gap scheduling |
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Authors: | Sven G Hyberts Alexander G Milbradt Andreas B Wagner Haribabu Arthanari Gerhard Wagner |
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Institution: | (1) Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, 240 Longwood Avenue, Boston, MA 02115, USA;(2) Wentworth Institute of Technology, 550 Huntington Avenue, Boston, MA 02115, USA; |
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Abstract: | The fast Fourier transformation has been the gold standard for transforming data from time to frequency domain in many spectroscopic
methods, including NMR. While reliable, it has as a drawback that it requires a grid of uniformly sampled data points. This
needs very long measuring times for sampling in multidimensional experiments in all indirect dimensions uniformly and even
does not allow reaching optimal evolution times that would match the resolution power of modern high-field instruments. Thus,
many alternative sampling and transformation schemes have been proposed. Their common challenges are the suppression of the
artifacts due to the non-uniformity of the sampling schedules, the preservation of the relative signal amplitudes, and the
computing time needed for spectra reconstruction. Here we present a fast implementation of the Iterative Soft Thresholding
approach (istHMS) that can reconstruct high-resolution non-uniformly sampled NMR data up to four dimensions within a few hours
and make routine reconstruction of high-resolution NUS 3D and 4D spectra convenient. We include a graphical user interface
for generating sampling schedules with the Poisson-Gap method and an estimation of optimal evolution times based on molecular
properties. The performance of the approach is demonstrated with the reconstruction of non-uniformly sampled medium and high-resolution
3D and 4D protein spectra acquired with sampling densities as low as 0.8%. The method presented here facilitates acquisition,
reconstruction and use of multidimensional NMR spectra at otherwise unreachable spectral resolution in indirect dimensions. |
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