Alan M. Kenwright

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.