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Resolution‐enhanced 2D NMR of complex mixtures by non‐uniform sampling
Author(s) -
Le Guennec Adrien,
Dumez JeanNicolas,
Giraudeau Patrick,
Caldarelli Stefano
Publication year - 2015
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4258
Subject(s) - chemistry , heteronuclear single quantum coherence spectroscopy , sampling (signal processing) , nonuniform sampling , metabolomics , resolution (logic) , spurious relationship , sensitivity (control systems) , metric (unit) , two dimensional nuclear magnetic resonance spectroscopy , biological system , chemical shift , analytical chemistry (journal) , nuclear magnetic resonance , nmr spectra database , pulse sequence , nuclear magnetic resonance spectroscopy , spectral line , algorithm , chromatography , statistics , physics , stereochemistry , filter (signal processing) , mathematics , computer science , artificial intelligence , operations management , electronic engineering , quantization (signal processing) , engineering , biology , astronomy , economics , computer vision
NMR is a powerful tool for the analysis of complex mixtures and the identification of individual components. Two‐dimensional (2D) NMR potentially offers a wealth of information, but resolution is often sacrificed in order to contain experimental times. We explore the use of non‐uniform sampling (NUS) to increase substantially the resolution of 2D NMR spectra of complex mixtures of small molecules, with no increase in experimental time. Two common pulse sequences for metabolomics applications are analysed, HSQC and TOCSY. Specific attention is paid to sensitivity in resolution‐enhanced NUS spectra, using the signal‐to‐maximum‐noise ratio as a metric. With a careful choice of sampling schedule and reconstruction algorithm, resolution in the 13 C dimension for HSQC is increased by a factor of at least 32, with no loss in sensitivity and no spurious peaks. For TOCSY, multiplets can be resolved in the indirect dimension in a reasonable experimental time. These properties should increase the usefulness of 2D NMR for metabolomics applications by, for example, increasing the chances of metabolite identification. Copyright © 2015 John Wiley & Sons, Ltd.