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

preprint
submitted on 29.01.2020 and posted on 31.01.2020 by Alexander Howarth, Kristaps Ermanis, Jonathan Goodman

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 organic molecule structure elucidation workflow. Starting from a molecular structure with undefined stereochemistry or other structural uncertainty, this system allows for completely automated structure elucidation. Methods for NMR peak picking using objective model selection and algorithms for matching the calculated 13C and 1H NMR shifts to peaks in noisy experimental NMR data were developed. DP4-AI achieved a 60-fold increase in processing speed, and near-elimination of the need for scientist time, when rigorously evaluated used 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, and paves the way for the discovery of new structural information through machine learning. This new functionality has been coupled with an intuitive GUI and is available as open-source software at https://github.com/KristapsE/DP4-AI.


Funding

Leverhulme Trust ECF-2017-255

Isaac Newton Trust 17.08(d)

History

Email Address of Submitting Author

kristapse@gmail.com

Institution

University of Cambridge

Country

United Kingdom

ORCID For Submitting Author

0000-0001-9703-8758

Declaration of Conflict of Interest

No conflict of interest

Exports