The tool can have an impact on a number of important activities in chemical process development for synthetic drug substances, including (1) identification of impurities, (2) high-throughput reaction screening and detailed reaction kinetic analysis, and (3) raw materials risk assessments. Impurity identification, both a priori and postsynthesis, aids process development, with the former helping in the optimization of reactions, and the latter in the identification of possible impurities in the product mixture. For high-throughput reaction screening and detailed reaction kinetic analysis, the tool provides a route to automate impurity identification thereby accelerating experimental efforts for route selection and route optimization. Additionally, the solution helps in assessing the risk posed by low-level impurities in raw materials-as purchased, reaction intermediates, and API starting materials.