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SUMMARY:DP4-AI Automated NMR Data Analysis:  Straight from Spectrometer to
  Structure - Alexander Howarth\, University of Cambridge
DTSTART:20191030T144000Z
DTEND:20191030T150000Z
UID:TALK130438@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:A robust system for automatic processing and assignment of raw
  13C and 1H NMR data DP4-AI has been developed and integrated into our com
 putational molecular structure elucidation workflow\, PyDP4. Starting from
  a molecular structure with undefined stereochemistry or other structural 
 uncertainty\, this system allows for completely automated structure elucid
 ation. DP4-AI achieved a prediction rate comparable to expert-interpreted 
 NMR data PyDP4 version (2.5 times that of random selection) with a 60 fold
  increase in processing speed when rigorously evaluated with a challenging
  test set of molecules. DP4-AI represents a leap forward in NMR structure 
 elucidation and a step-change in the functionality of DP4. It enables high
 -throughput analyses of databases and large sets of molecules\, which were
  previously impossible. This new functionality coupled with an intuitive G
 UI\, is available as open-source software.\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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