Campus Chemical Instrument Center, The Ohio State University, Columbus, Ohio, 43210, USA.
Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio, 43210, USA.
Chemistry. 2018 Aug 9;24(45):11535-11544. doi: 10.1002/chem.201800954. Epub 2018 Jun 19.
Many biomolecular NMR applications can benefit from the faster acquisition of multidimensional NMR data with high resolution and their automated analysis and interpretation. In recent years, a number of non-uniform sampling (NUS) approaches have been introduced for the reconstruction of multidimensional NMR spectra, such as compressed sensing, thereby bypassing traditional Fourier-transform processing. Such approaches are applicable to both biomacromolecules and small molecules and their complex mixtures and can be combined with homonuclear decoupling (pure shift) and covariance processing. For homonuclear 2D TOCSY experiments, absolute minimal sampling (AMS) permits the drastic shortening of measurement times necessary for high-throughput applications for identification and quantification of components in complex biological mixtures in the field of metabolomics. Such TOCSY spectra can be comprehensively represented by graphic theoretical maximal cliques for the identification of entire spin systems and their subsequent query against NMR databases. Integration of these methods in webservers permits the rapid and reliable identification of mixture components. Recent progress is reviewed in this Minireview.
许多生物分子 NMR 应用都可以受益于更快地获取具有高分辨率的多维 NMR 数据，并对其进行自动分析和解释。近年来，已经提出了许多非均匀采样 (NUS) 方法来重建多维 NMR 谱，例如压缩感知，从而绕过传统的傅里叶变换处理。这些方法既适用于生物大分子和小分子及其复杂混合物，也可以与同核去耦（纯位移）和协方差处理相结合。对于同核 2D TOCSY 实验，绝对最小采样 (AMS) 允许极大地缩短高通量应用所需的测量时间，以便在代谢组学领域中对复杂生物混合物中的成分进行鉴定和定量。这些 TOCSY 谱可以通过图形理论最大团来全面表示，以识别整个自旋系统，并随后对 NMR 数据库进行查询。这些方法在网络服务器中的集成允许快速可靠地鉴定混合物成分。本文对这些进展进行了综述。
