Thus, the interpretability in each step facilitates the diagnosis of blind spots in the workflow and highlighting of missing data. species . The reaction yielding main product is ranked highest in maximum relevance score (0.91) with 139 hits as expected. After accounting for the main product temperature range of 20 -50 ℃, the desired impurity reaction (boxed in green) that leads to esterified impurity (and as a smaller by-product) is ranked second in Figure with a maximum relevance score of 0.71 and 331 hits. The impurity reaction ranked first in Figure features esterification of which, like the paracetamol case study, could be questioned due to its reduced concentrations after formation of main product The workflow was successfully applied to three case studies: paracetamol synthesis, agomelatine synthesis, and lersivirine synthesis. In all cases, literature-identified impurities were suggested within the top two outcomes, and each analogue reaction could be traced to a Reaxys® reaction record. Additionally, highly relevant rejected reactions could be retrieved together with the reason for their removal.