Preprints
https://doi.org/10.5194/mr-2021-48
https://doi.org/10.5194/mr-2021-48

  10 Jun 2021

10 Jun 2021

Review status: this preprint is currently under review for the journal MR.

Virtual decoupling to break the Simplification Versus Resolution Trade Off in NMR of Complex Metabolic Mixtures

Cyril Charlier1, Neil Cox1, Sophie Martine Prud'homme2,a, Alain Geffard2, Jean-Marc Nuzillard3, Burkhard Luy4, and Guy Lippens1 Cyril Charlier et al.
  • 1Toulouse Biotechnology Institute (TBI), Université de Toulouse, CNRS, INRA, INSA, Toulouse, France
  • 2Université de Reims Champagne-Ardenne (URCA), UMR-I 02 SEBIO (Stress Environnementaux et Biosurveillance des milieux aquatiques), Moulin de la Housse, Reims, France
  • 3Université de Reims Champagne Ardenne, CNRS, ICMR UMR 7312, 51097 Reims, France
  • 4Institute for Biological Interfaces 4 – Magnetic Resonance, Karlsruhe Institute of Technology (KIT), Herrmann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany
  • apresent address: Université de Lorraine, CNRS, LIEC, F-57000, Metz, France

Abstract. The HSQC experiment developed by Bodenhausen and Ruben (Bodenhausen and Ruben, 1980) in the early days of modern 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).

Cyril Charlier et al.

Status: open (until 08 Jul 2021)

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Cyril Charlier et al.

Cyril Charlier et al.

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Short summary
The HSQC experiment developed by Bodenhausen and Ruben is a cornerstone for modern NMR. When used in the field of metabolomics, the common practice of decoupling in the proton dimension limits the acquisition time and hence the resolution. Here, we present a virtual decoupling method to maintain both spectral simplicity and resolution, and demonstrate how it increases information content with the Zebra mussel metabolome as an example.