Abstract

A robust system for automatic processing and assignment of raw 13C and 1H NMR data DP4 -AI has been developed and integrated into our computational molecular structure elucidation workflow, PyDP4. Starting from a molecular structure with undefined stereochemistry or other structural uncertainty, this system allows for completely automated structure elucidation. DP4 -AI achieved a prediction rate comparable to expert-interpreted NMR data PyDP4 version (2.5 times that of random selection) with a 60 fold increase in processing speed when rigorously evaluated with a challenging test set of molecules. DP4 -AI represents a leap forward in NMR structure elucidation and a step-change in the functionality of DP4 . It enables high-throughput analyses of databases and large sets of molecules, which were previously impossible. This new functionality coupled with an intuitive GUI , is available as open-source software.