Application of iterative soft thresholding for fast reconstruction of NMR data non-uniformly sampled with multidimensional Poisson Gap scheduling.
Application of iterative soft thresholding for fast reconstruction of NMR data non-uniformly sampled with multidimensional Poisson Gap scheduling.
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DOI：
10.1007/s10858-012-9611-z
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发表时间：
2012-04
影响因子：
2.7
通讯作者：
Wagner G
中科院分区：
文献类型：
--
作者：
Hyberts SG;Milbradt AG;Wagner AB;Arthanari H;Wagner G
快速傅立叶变换已经成为许多光谱方法（包括NMR）中将数据从时域转换到频域的金标准。虽然可靠，但它的缺点是它需要均匀采样的数据点的网格。这需要非常长的测量时间，以便在所有间接维度的多维实验中均匀地进行采样，甚至不允许达到与现代高场仪器的分辨率相匹配的最佳演化时间。因此，已经提出了许多替代的采样和变换方案。它们共同的挑战是抑制由于采样时间表的不均匀性而产生的伪影、保留相对信号幅度以及谱重建所需的计算时间。在这里，我们提出了一个快速实现的迭代软采样保持方法，可以重建高分辨率非均匀采样的NMR数据高达四个维度在几个小时内，使高分辨率NUS 3D和4D光谱的常规重建方便。我们包括一个图形用户界面，用于生成采样时间表的泊松间隙方法和估计的最佳进化时间的基础上的分子特性。该方法的性能证明与非均匀采样介质和高分辨率的3D和4D蛋白质光谱的采样密度低至0.8%的重建。这里提出的方法有利于采集，重建和使用多维NMR光谱，否则无法达到光谱分辨率间接尺寸。
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 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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影响因子：
16.8
作者：
通讯作者：
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影响因子：
15
作者：
Hyberts, Sven G.;Takeuchi, Koh;Wagner, Gerhard
通讯作者：
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影响因子：
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作者：
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通讯作者：
Wagner G
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影响因子：
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作者：
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