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 -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).
Highlights
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
The recognition that a given nucleus was characterized by a specific chemical shift value depending on its exact environment in a molecule (Proctor and Yu, 1950; Dickinson, 1950) ushered nuclear magnetic resonance (NMR) from its initial discovery in a nuclear physics department (Purcell et al, 1946; Bloch et al, 1946) into the chemistry sphere
All proton spectra were referenced to the methyl proton of 3-trimethylsilylpropionic acid-d4 (TSP-d4). 13C chemical shifts were determined by indirect referencing (Markley et al, 1998)
Summary
Magnetic shielding of nuclei was identified at the origin of the phenomenon (Ramsey, 1950) and representative chemical shift values of the different protons in organic molecules were rapidly established (Arnold et al, 1951; Bernstein and Schneider, 1956). Were rapidly used to characterize the individual proton lines in the NMR spectra and to assist the identification of the molecule under study. Realizing that these same J couplings could be used to transfer magnetization from one spin to another, in 1971, Jeener proposed an indirect acquisition scheme to reconstruct a 2-D map (Jeener and Alewaeters, 2016), whereby the offdiagonal peaks connect different protons through their J coupling. The homonuclear correlation spectroscopy (COSY) experiment was born (Aue et al, 1976), and many twoand higher-dimensional homonuclear pulse sequences would adopt a similar principle.
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