From Spectra to Structure: AI-Powered ³¹P NMR Interpretation.

ABSTRACT: Phosphorus-31 nuclear magnetic resonance (³¹P NMR) spectroscopy is a powerful technique for characterizing phosphorus-containing compounds in diverse chemical environments. However, spectral interpretation remains a time-consuming and expertise-dependent task, relying on reference tables and empirical comparisons. In this study, we introduce a data-driven approach that automates ³¹P NMR spectral analysis, providing rapid and accurate predictions of the local phosphorus environments. By leveraging a curated data set of experimental and synthetic spectra, our model achieves a Top-1 accuracy of 53.64% and a Top-5 accuracy of 77.69% at predicting the local environment around a phosphorus atom. Furthermore, it demonstrates robustness across different solvent conditions and

SUBMITTER: Alberts M 

PROVIDER: S-EPMC12311896 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature