European Lab Automation

A custom designed system of tools has been constructed to provide automated structure confirmation during the compound submission, supervisor verification, and registration phases of the drug discovery process. While LC/MS and HPLC verifications are essential components of the verification, NMR data provides an orthogonal result, and has proven more challenging to automate. By analyzing the Hydrogen–Carbon NMR correlation experiment—the 2D-HSQC— through a comparison to predicted data and proposed structural assignments, a result can be derived indicating the likelihood that the proposed structure is consistent with the data. By using a multidisciplinary analytical approach combining NMR, LC/MS, and HPLC data, the analytical department has helped to systematically identify problems with submitted compounds, allow for corrections, and enhance the overall quality of the compound submission process. The automated verification process has become a valued asset that helps maintain the quality of our drug discovery efforts.