Fast, Cost-Effective and Fully Automated Structure Verification through Synergistic Use of Infrared and NMR Spectra

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Determining molecular structure is fundamental to drug discovery. The development of robotic labs, high-throughput experimentation (HTE) and parallel synthesis dramatically increases the amount of analytical data to the extent that manual interpretation is a bottleneck in the process. Rapid and automated interpretation of high-throughput analytical data is needed. Current methods for automated structure verification perform best when using time- and material-consuming 13C NMR data. We need to use different data that can be collected at speed to match growing synthetic output. Infrared spectroscopy is a sensitive complementary technique which allows matching of structure to spectral fingerprints. In this project we will combine infrared and resource-economical 1H NMR data to enhance automated structure verification significantly. A pilot with 43 compounds has demonstrated an increase in correct prediction from 40% (1H NMR only) to 70% (1H combined with infrared) and 88% when HSQC NMR data is included. This project should deliver high-throughput methods for automated structure verification using the Goodman group's innovative analytical platform (DP4 & DP5). The ultimate goal is automated analytical data interpretation, including infrared, 1H NMR and HSQC data, suitable for an industrial setting.