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physics.chem-ph2025
Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
Frank Hu, Jonathan M. Tubb, Dimitris Argyropoulos +5
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydro…
physics.chem-ph2024★ 3 cited
Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
Frank Hu, Michael S. Chen, Grant M. Rotskoff +2
Rapid determination of molecular structures can greatly accelerate workflows across many chemical disciplines. However, elucidating structure using only one-dimensional (1D) NMR sp…