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SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments.
- Source :
-
Magnetic Resonance in Chemistry . Jul2024, Vol. 62 Issue 7, p556-565. 10p. - Publication Year :
- 2024
-
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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *ISOMERS
*COMPUTER software
*RESEARCH personnel
*PROOF of concept
*DECISION making
Subjects
Details
- Language :
- English
- ISSN :
- 07491581
- Volume :
- 62
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- Magnetic Resonance in Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 177562846
- Full Text :
- https://doi.org/10.1002/mrc.5441