Sept. 7, 2008, ACD/Labs NMR Software Symposium (SMASH) 2008, Santa Fe, NM, USA

Automating Structure Verification by NMR: Problems, Progress, and Partners

Patrick Wheeler

Abstract

It has long been an effort of many companies, especially ACD/Labs, to automate the process of verifying compound identity. Largely, this is done through the serial application of many procedures that would normally be managed by an experienced spectroscopist: processing data, associating proposed structure, and comparing experimental to calculated data for such structure. Real world issues make the automation of many of these processes very difficult. ACD/Labs has made substantial progress against these issues in the past four years.

These advances have come largely as a result of successful collaboration with several industrial scientists, most recently in the Automated Structure Confirmation Initiative (ASCI). These partners ensure two things: first, that we have data sets from a consistent set of compounds acquired in conditions that reflect a diversity of real-world variation; second, that we see the application of our methodology in industrial labs to actual compounds of corporate interest. The result is algorithmic improvements that better account for conditions that our customers are likely to experience regularly.

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Relevant Solution: NMR Laboratory