August 19 - 21, Boston, MA, USA, ACS Fall

NMR Prediction Software and Applications to the Screening of Combinatorial Libraries

Mike McBrien, Antony Williams and Sergey Golotvin

Abstract

"Tubeless NMR" is the method of choice for the application of NMR to the analysis of combinatorial libraries. This technology leads to an inordinate amount of data requiring manual analysis. Software utilizing H1 NMR prediction algorithms can allow predicted spectra to be generated for each of the suggested library structures and a statistical analysis performed to determine matching. This can help to remove the bottleneck of data analysis.

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