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Updated: Sep 24, 2025

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics
Published on: July 31, 2021
All-in-one NMR spectroscopy of small organic molecules: complete chemical shift assignment from a single NMR
Veera Mohana Rao Kakita1, Ramakrishna V Hosur1
1UM-DAE-Centre for Excellence in Basic Sciences University of Mumbai Campus, Kalina Mumbai-400098 India veera.mohan@cbs.ac.in hosur@tifr.res.in.
Abstract:
A new class of NOAH NMR experiments (NOAH-AST and NOAH-ASTPS), with the abbreviations, A: 1,1-ADEQUATE, S: sensitivity improved version of multiplicity-edited (ME)-HSQC, T: TOCSY, and TPS: pure shift TOCSY, are reported to obtain complete chemical shift assignments of small organic molecules from a single NMR experiment. While NOAH-AST provides 13C-13C, 1H-13C, and 1H-1H connectivities for molecules with well resolved chemical shifts, NOAH-ASTPS experiments discern 1H-1H connectivities even in complex organic molecules such as steroids at ultra-high resolution. These methods are very flexible and allow to record data through non-uniform-sampling, which reduces the experimental time to a great extent. In order to make these methods friendly to non-NMR experts (especially organic chemists and natural product scientists), python scripts have been developed and they help researchers in using these methods.
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