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Virtual decoupling to break the simplification versus resolution trade-off in nuclear magnetic resonance of complex metabolic mixtures

Abstract : The heteronuclear single quantum correlation (HSQC) experiment developed by Bodenhausen and Ruben (1980) in the early days of modern nuclear magnetic resonance (NMR) is without a doubt one of the most widely used experiments, with applications in almost every aspect of NMR including metabolomics. Acquiring this experiment, however, always implies a trade-off: simplification versus resolution. Here, we present a method that artificially lifts this barrier and demonstrate its application towards metabolite identification in a complex mixture. Based on the measurement of clean in-phase and clean anti-phase (CLIP/CLAP) HSQC spectra (Enthart et al., 2008), we construct a virtually decoupled HSQC (vd-HSQC) spectrum that maintains the highest possible resolution in the proton dimension. Combining this vd-HSQC spectrum with a J-resolved spectrum (Pell and Keeler, 2007) provides useful information for the one-dimensional proton spectrum assignment and for the identification of metabolites in Dreissena polymorpha (Prud'homme et al., 2020).
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https://hal.univ-reims.fr/hal-03338624
Contributor : Jean-Marc Nuzillard <>
Submitted on : Wednesday, September 8, 2021 - 7:16:01 PM
Last modification on : Friday, September 10, 2021 - 9:16:29 AM

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Cyril Charlier, Neil Cox, Sophie Prud'Homme, Alain Geffard, Jean-Marc Nuzillard, et al.. Virtual decoupling to break the simplification versus resolution trade-off in nuclear magnetic resonance of complex metabolic mixtures. Magnetic Resonance, Groupement Ampere - Copernicus Publications, 2021, 2, pp.619 - 627. ⟨10.5194/mr-2-619-2021⟩. ⟨hal-03338624⟩

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