Fully Automated Computational NMR Interpretation – Straight From Spectrometer to Structure

Every organic chemist has had to solve problems of structure elucidation, such as determining the structure of a biologically-active natural product or understanding the products of a reaction. These problems are often difficult and may be a bottleneck of chemical discovery. Structural misassignment leads to the waste of time and resources. In the last two decades computational tools have become increasingly useful in tackling these problems, with the DP4 Probability developed by the Goodman Lab being a key contribution to this toolkit (https://doi.org/10.1021/ja105035r). By comparing experimental NMR spectra and those computed for candidate structures, DP4 quantifies confidence in structural assignment, enabling chemists to use their resources more effectively.