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高分辨率重建用于扩散磁共振波谱。

High-Resolution Reconstruction for Diffusion-Ordered NMR Spectroscopy.

机构信息

Department of Electronic Science, State Key Laboratory of Physical Chemistry of Solid Surfaces , Xiamen University , Xiamen , Fujian 361005 , China.

出版信息

Anal Chem. 2020 Jan 7;92(1):634-639. doi: 10.1021/acs.analchem.9b03865. Epub 2019 Dec 11.

Abstract

Diffusion-ordered NMR spectroscopy (DOSY) presents an essential tool for the analysis of compound mixtures by revealing intrinsic diffusion behaviors of mixed components. The applicability of DOSY measurements on complex mixtures is generally limited by the performance of data reconstruction algorithms. Here, based on constraints on low rank and sparsity of DOSY data, we propose a reconstruction method to achieve high-resolution DOSY spectra with excellent peak alignments and accurate diffusion coefficients for measurements of complex mixtures even when component signals are congested and mixed together along the spectral dimension. This proposed method is robust and suitable for DOSY data acquired from common commercial NMR instruments; thus, it may broaden the scope of DOSY applications.

摘要

扩散排序核磁共振波谱(DOSY)通过揭示混合成分的固有扩散行为,为分析化合物混合物提供了一种重要工具。DOSY 测量在复杂混合物中的应用通常受到数据重建算法性能的限制。在这里,基于对 DOSY 数据的低秩和稀疏性的约束,我们提出了一种重建方法,即使在成分信号沿着谱维拥挤和混合在一起时,也可以为复杂混合物的测量实现具有出色峰对齐和准确扩散系数的高分辨率 DOSY 谱。该方法具有鲁棒性,适用于从常见商业 NMR 仪器获得的 DOSY 数据;因此,它可能拓宽 DOSY 应用的范围。

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