Absolute Minimal Sampling of Homonuclear 2D NMR TOCSY Spectra for High‐Throughput Applications of Complex Mixtures

Abstract

Modern applications of 2D NMR spectroscopyt o diagnostic screening,metabolomics,quality control, and other high-throughput applications are often limited by the timeconsuming sampling requirements along the indirect time domain t 1 .2 Dt otal correlation spectroscopy( TOCSY) provides unique spin connectivity information for the analysis of al arge number of compounds in complex mixtures,b ut standardm ethods typically require > 100 t 1 increments for an accurate spectral reconstruction, rendering these experiments ineffective for high-throughput applications.F or ac omplex metabolite mixture it is demonstrated that absolute minimal sampling (AMS), based on direct fitting of resonance frequencies and amplitudes in the time domain, yields an accurate spectral reconstruction of TOCSY spectra using as few as 16 t 1 points.T his permits the rapid collection of homonuclear 2D NMR experiments at high resolution with measurement times that previously were only the realm of 1D experiments.Supportinginformation and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

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