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

Bibliographische Detailangaben
Veröffentlicht in:	Magnetic resonance in chemistry : MRC. - 1985. - 62(2024), 7 vom: 04. Mai, Seite 556-565
1. Verfasser:	Hughes, Eric (VerfasserIn)
Weitere Verfasser:	Kenwright, Alan M
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2024
Zugriff auf das übergeordnete Werk:	Magnetic resonance in chemistry : MRC
Schlagworte:	Journal Article NMR graph network liquid state python small molecule analysis software structure verification

Beschreibung
Zusammenfassung:	© 2024 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd. 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
Beschreibung:	Date Revised 29.05.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE
ISSN:	1097-458X
DOI:	10.1002/mrc.5441