DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

Add to your list(s) Download to your calendar using vCal

• Alexander Howarth, University of Cambridge
• Wednesday 30 October 2019, 14:40-15:00
• Department of Chemistry, Cambridge, Unilever lecture theatre.

If you have a question about this talk, please contact Lisa Masters.

First Year PhD Report

A robust system for automatic processing and assignment of raw 13C and 1H NMR data DP4 -AI has been developed and integrated into our computational molecular structure elucidation workflow, PyDP4. Starting from a molecular structure with undefined stereochemistry or other structural uncertainty, this system allows for completely automated structure elucidation. 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 GUI , is available as open-source software.

This talk is part of the Theory - Chemistry Research Interest Group series.

This talk is included in these lists:

• All Talks (aka the CURE list)
• Department of Chemistry
• Department of Chemistry, Cambridge, Unilever lecture theatre
• Featured lists
• Lennard-Jones Centre external
• School of Physical Sciences

Note that ex-directory lists are not shown.