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September 12, 2006, ACD/Labs SMASH 2006 Seminar, Burlington, VT, USA
The Algorithms Behind Combined Verification
Arvin Moser
Abstract
The time scale associated with 2D 1H–13C HSQC data collection is changing. With the advent of new hardware, it is now possible to obtain one of these spectra in a matter of 8–10 minutes. This time frame enables the use of this experiment in a high-throughput evaluation of a proposed chemical structure. Recognizing, of course, the additional information that this experiment can provide, much benefit can be gained in the automated evaluation of a proposed chemical structure.
Utilizing this advance in hardware, we have designed a Combined Verification System. This system takes the technology that had already been developed to evaluate the match between a single NMR spectrum and a chemical structure, and extends it to a whole new level. Combined Verification is based on the premise of combining the 1D and 2D NMR datasets before doing the structure evaluation. This allows us to further leverage the additional data set, and is shown to outperform a simple comparison of the structure to the individual data sets.
In this talk, we will show the specific advantages of combining these datasets and how we have produced algorithms to take advantage of this additional information.
Download the presentation in MS PowerPoint (977 Kb ZIP file) or Adobe Acrobat format (559 Kb PDF file).
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