Nuclear Magnetic Resonance and Artificial Intelligence

Abstract

This review explores the current applications of artificial intelligence (AI) in nuclear magnetic resonance (NMR) spectroscopy, with a particular emphasis on small molecule chemistry. Applications of AI techniques, especially machine learning (ML) and deep learning (DL) in the areas of shift prediction, spectral simulations, spectral processing, structure elucidation, mixture analysis, and metabolomics, are demonstrated. The review also shows where progress is limited.