Clustered sparsity and Poisson-gap sampling

IF 1.3 3区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Biomolecular NMR Pub Date : 2021-11-05 DOI:10.1007/s10858-021-00385-7
Paweł Kasprzak, Mateusz Urbańczyk, Krzysztof Kazimierczuk
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引用次数: 9

Abstract

Non-uniform sampling (NUS) is a popular way of reducing the amount of time taken by multidimensional NMR experiments. Among the various non-uniform sampling schemes that exist, the Poisson-gap (PG) schedules are particularly popular, especially when combined with compressed-sensing (CS) reconstruction of missing data points. However, the use of PG is based mainly on practical experience and has not, as yet, been explained in terms of CS theory. Moreover, an apparent contradiction exists between the reported effectiveness of PG and CS theory, which states that a “flat” pseudo-random generator is the best way to generate sampling schedules in order to reconstruct sparse spectra. In this paper we explain how, and in what situations, PG reveals its superior features in NMR spectroscopy. We support our theoretical considerations with simulations and analyses of experimental data from the Biological Magnetic Resonance Bank (BMRB). Our analyses reveal a previously unnoticed feature of many NMR spectra that explains the success of ”blue-noise” schedules, such as PG. We call this feature “clustered sparsity”. This refers to the fact that the peaks in NMR spectra are not just sparse but often form clusters in the indirect dimension, and PG is particularly suited to deal with such situations. Additionally, we discuss why denser sampling in the initial and final parts of the clustered signal may be useful.

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聚类稀疏性和泊松间隙抽样
非均匀采样(NUS)是一种常用的减少多维核磁共振实验时间的方法。在现有的各种非均匀采样方案中,泊松间隙(PG)方案尤其受欢迎,特别是当与缺失数据点的压缩感知(CS)重建相结合时。然而,PG的使用主要基于实践经验,尚未从CS理论中得到解释。此外,PG理论的有效性与CS理论之间存在明显的矛盾,CS理论认为“平面”伪随机发生器是生成采样计划以重建稀疏光谱的最佳方法。在本文中,我们解释如何,以及在什么情况下,PG显示其优越的特点,在核磁共振光谱。我们通过模拟和分析生物磁共振库(BMRB)的实验数据来支持我们的理论考虑。我们的分析揭示了许多核磁共振光谱中一个以前未被注意到的特征,该特征解释了“蓝噪声”表(如PG)的成功。我们将该特征称为“聚类稀疏性”。这是指核磁共振光谱中的峰不仅稀疏,而且经常在间接维度上形成簇,PG特别适合处理这种情况。此外,我们还讨论了为什么在聚类信号的初始和最终部分进行密集采样可能是有用的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Biomolecular NMR
Journal of Biomolecular NMR 生物-光谱学
CiteScore
6.00
自引率
3.70%
发文量
19
审稿时长
6-12 weeks
期刊介绍: The Journal of Biomolecular NMR provides a forum for publishing research on technical developments and innovative applications of nuclear magnetic resonance spectroscopy for the study of structure and dynamic properties of biopolymers in solution, liquid crystals, solids and mixed environments, e.g., attached to membranes. This may include: Three-dimensional structure determination of biological macromolecules (polypeptides/proteins, DNA, RNA, oligosaccharides) by NMR. New NMR techniques for studies of biological macromolecules. Novel approaches to computer-aided automated analysis of multidimensional NMR spectra. Computational methods for the structural interpretation of NMR data, including structure refinement. Comparisons of structures determined by NMR with those obtained by other methods, e.g. by diffraction techniques with protein single crystals. New techniques of sample preparation for NMR experiments (biosynthetic and chemical methods for isotope labeling, preparation of nutrients for biosynthetic isotope labeling, etc.). An NMR characterization of the products must be included.
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