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|a 10.1002/mrc.5441
|2 doi
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|a eng
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|a Hughes, Eric
|e verfasserin
|4 aut
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|a SimpleNMR
|b An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments
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|c 2024
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|a Date Revised 29.05.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd.
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|a 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
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|a Journal Article
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|a NMR
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|a graph network
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|a liquid state
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|a python small molecule analysis
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|a software
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|a structure verification
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| 700 |
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|a Kenwright, Alan M
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 62(2024), 7 vom: 04. Mai, Seite 556-565
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|x 1097-458X
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|g number:7
|g day:04
|g month:05
|g pages:556-565
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|u http://dx.doi.org/10.1002/mrc.5441
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