We developed Microsoft Excel-based output file systems, in line with the tabular format of the input file. To help with the level of abstraction that end-users need, as per the discussions with the experimentalists, we developed two formats for the outputsummary and enlisted files. The summary file extends the format of the input file, and adds the impurities in additional columns in the same rows (Figure ). The output columns are listed as the impurities arising from the side reactions, additional reagents and solvents, known impurities in the starting materials, and propagated impurities from each of the aforementioned impurity types. In this format, the impurities are all noted together, which made it difficult for the experimentalists to assess how each of the molecules might have come into being. This challenge led us to develop the enlisted output file format (Figure ). In the enlisted format, we showed the specific reactants, reagents, and solvents that led to the impurity molecule. The different levels of abstraction has been shown to have helped the experimentalists identify the source of non-trivial impurities.