Ilm-NMR-P31: an open-access ³¹P nuclear magnetic resonance database and data-driven prediction of ³¹P NMR shifts

J Cheminform. 2023 Dec 18;15(1):122. doi: 10.1186/s13321-023-00792-y.

ABSTRACT

This publication introduces a novel open-access ³¹P Nuclear Magnetic Resonance (NMR) shift database. With 14,250 entries encompassing 13,730 distinct molecules from 3,648 references, this database offers a comprehensive repository of organic and inorganic compounds. Emphasizing single-phosphorus atom compounds, the database facilitates data mining and machine learning endeavors, particularly in signal prediction and Computer-Assisted Structure Elucidation (CASE) systems. Additionally, the article compares different models for ³¹P NMR shift prediction, showcasing the database's potential utility. Hierarchically Ordered Spherical Environment (HOSE) code-based models and Graph Neural Networks (GNNs) perform exceptionally well with a mean squared error of 11.9 and 11.4 ppm respectively, achieving accuracy comparable to quantum chemical calculations.

PMID:38111059 | PMC:PMC10729349 | DOI:10.1186/s13321-023-00792-y