The rules that define the evaluation of the individual aspects and their weighting are proposed in this work as a possible catalogue that enables the evaluation of data for substance characterisation in organic chemistry. The catalogue of rules used to evaluate data according to the work discussed here is described in more detail in the Supporting Information. It includes similar principles that are also important in the evaluation of data by a peer review. H NMR data are somewhat more difficult to incorporate into an automated workflow and the simulations are usually more complex, so 1 H NMR simulations are weighted less highly. The accuracy of the fit of the IR simulations to the experimental data is also given little weight in the evaluation.