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 most widely used experiments, with applications almost every aspect NMR including metabolomics. Acquiring this experiment, however, always implies trade-off: simplification versus resolution. Here, we present method that artificially lifts barrier demonstrate its application towards metabolite identification complex mixture. Based on measurement clean in-phase anti-phase (CLIP/CLAP) HSQC spectra (Enthart et al., 2008), construct virtually decoupled (vd-HSQC) spectrum maintains highest possible resolution proton dimension. Combining vd-HSQC J-resolved (Pell Keeler, 2007) provides useful information for one-dimensional assignment metabolites Dreissena polymorpha (Prud'homme 2020).