April 22, 2007, ACD/Labs ENC 2007 Seminar, Daytona Beach, FL

Validating Automated Structure Confirmation in a Blind Study

Ryan R. Sasaki, Sergey S. Golotvin, Brent A. Lefebvre, and Antony J. Williams

Abstract

The blind test consisted of a data set that was provided ahead of time for adjustment of processing settings (19 spectra sets), and one that was "blind" (10 spectra sets), and therefore not provided to the software or software operators. This allowed the true performance of the process to be evaluated without any bias of the result towards particular data sets by customization of the software settings. The results show that a completely automated system can reduce 85% of the datasets a Spectroscopist has to evaluate manually. Presented here will be an analysis of these results, a review of the structures that could not be automatically confirmed and details of the algorithmic improvements that enabled this level of performance.

Download the poster in Adobe Acrobat format (387 Kb PDF file).