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Absolute Minimal Sampling of Homonuclear 2D NMR TOCSY Spectra for High‐Throughput Applications of Complex Mixtures
Author(s) -
Hansen Alexandar L.,
Li Dawei,
Wang Cheng,
Brüschweiler Rafael
Publication year - 2017
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201703587
Subject(s) - homonuclear molecule , two dimensional nuclear magnetic resonance spectroscopy , chemistry , spectral line , nuclear magnetic resonance spectroscopy , sampling (signal processing) , spectroscopy , time domain , throughput , analytical chemistry (journal) , nuclear magnetic resonance , computer science , physics , molecule , optics , stereochemistry , telecommunications , organic chemistry , chromatography , quantum mechanics , astronomy , detector , wireless , computer vision
Modern applications of 2D NMR spectroscopy to diagnostic screening, metabolomics, quality control, and other high‐throughput applications are often limited by the time‐consuming sampling requirements along the indirect time domain t 1 . 2D total correlation spectroscopy (TOCSY) provides unique spin connectivity information for the analysis of a large number of compounds in complex mixtures, but standard methods typically require >100 t 1 increments for an accurate spectral reconstruction, rendering these experiments ineffective for high‐throughput applications. For a complex 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. This permits the rapid collection of homonuclear 2D NMR experiments at high resolution with measurement times that previously were only the realm of 1D experiments.