SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments

Hughes, Eric; Kenwright, Alan M.

Abstract

Despite progress in computer automated solutions, constitutional isomer verification by NMR using one- and two-dimensional data sets is still, in the main, a manual, user-intensive activity that is challenging for a number of reasons. These include the problem of simultaneously keeping track of the information from a number of separate NMR experiments and the difficulty of another researcher subsequently verifying the assignments made without having to independently repeat the whole analysis. This paper describes a graphical interactive approach that overcomes some of these problems. By using concepts used to visualise graph networks, we have been able to represent the NMR data in a manner that highlights directly the link between the different NMR experiments and the molecule of interest. Furthermore, by making the graph networks interactive, a user can easily validate and correct the assignment and understand the decisions made in arriving at the solution. We have developed a usable proof-of-concept computer program, ‘simpleNMR’, written in Python to illustrate the ideas and approach.

Citation

Hughes, E., & Kenwright, A. M. (2024). SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments. Magnetic Resonance in Chemistry, 62(7), 556-565. https://doi.org/10.1002/mrc.5441

• Journal Article Type: Article
• Acceptance Date: Feb 17, 2024
• Online Publication Date: Mar 6, 2024
• Publication Date: 2024-07
• Deposit Date: Apr 24, 2024
• Publicly Available Date: Apr 24, 2024
• Journal: Magnetic Resonance in Chemistry
• Print ISSN: 0749-1581
• Electronic ISSN: 1097-458X
• Publisher: Wiley
• Peer Reviewed: Peer Reviewed
• Volume: 62
• Issue: 7
• Pages: 556-565
• DOI: https://doi.org/10.1002/mrc.5441
• Public URL: https://durham-repository.worktribe.com/output/2395097