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Updated: Sep 19, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Characterizing the Spin System Using 3D TOCSY J-Resolved Spectroscopy to Facilitate Deep Annotation of Individual
Caihong Bai1,2, Xiu Gu3, Yu Yang4
1State Key Laboratory of Southwestern Chinese Medicine Resources, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China.
Abstract:
One-dimensional (1D) 1H nuclear magnetic resonance (NMR) is often employed in metabolomics studies. In this study, 3D TOCSY J-resolved spectroscopy has been proposed to facilitate the characterization of a spin system with multiple chemical shifts, multiplicities, and J coupling constants. The combined information on the whole spin system allows for unambiguous annotation of individual peaks, including those within interleaved or closely spaced multiplets in a high-resolution 1D 1H NMR spectrum using the complete set of chemical shifts, multiplicities, and J couplings from an NMR database as a distinct identifier for the metabolite. The method was demonstrated on a simple model mixture comprising five human metabolite standards and a complex cellular metabolic mixture. It facilitated deep annotation of 242 characteristic peaks in the high-resolution 1D 1H NMR spectrum and enabled unambiguous identification of 51 metabolites within the complex cellular metabolic mixture.
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