Can Graph Machines Accurately Estimate ¹³C NMR Chemical Shifts of Benzenic Compounds?

ABSTRACT: In the organic laboratory, the ¹³C nuclear magnetic resonance (NMR) spectrum of a newly synthesized compound remains an essential step in elucidating its structure. For the chemist, the interpretation of such a spectrum, which is a set of chemical-shift values, is made easier if he/she has a tool capable of predicting with sufficient accuracy the carbon-shift values from the structure he/she intends to prepare. As there are few open-source methods for accurately estimating this property, we applied our graph-machine approach to build models capable of predicting the chemical shifts of carbons. For this study, we focused on benzene compounds, building an optimized model derived from training a database of 10,577 chemical shifts originating from 2026 structures that contain up to

SUBMITTER: Duprat F 

PROVIDER: S-EPMC11243075 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature