March 9, 2008, ACD/Labs NMR Software Symposium (ENC) 2008, Pacific Grove, CA, USA

The Cruel (Real) World of Automated Structure Verification and the Challenges that Remain to be Solved

Brent Lefebvre

Abstract

Over the past few years, a tremendous amount of work has been done by ACD/Labs on improving the accuracy of automated structure verification. Countless spectra have been analyzed in detail in order to refine the algorithms. We are now in a very different place then we were 3 years ago. In the latest test on a blind set of samples, 90% of the spectra were evaluated correctly.

In fact, when confirming a well known structure in a clean spectrum, the current system can easily exceed a 90% accuracy rate. The main challenge remaining for our automated structure confirmation system is being able to deal with the unexpected.

Real world samples aren't always clean, aren't always referenced correctly, can have varying amounts of water contamination, and can have inconsistent meta data attached, such as pulse sequence and solvent. This presentation will detail the challenges that we face with real world deployment of this system and how we are overcoming them.

Download the presentation in Adobe Acrobat format (684 Kb PDF file).

Relevant Products: ACD/1D NMR Expert, ACD/2D NMR Expert

Relevant Solution: ChemAnalytics, High-Throughput Screening, Medicinal Chemistry, NMR Laboratory, Validation