Our second use case targeted the screening of experimental conditions for the Buchwald-Hartwig coupling reaction, one of the most prominent reaction classes in organic and medicinal chemistry. Specifically, we created a combinatorial dataset by varying three categorical parameters, namely the palladium precursor, ligand, and base. Exploiting our platform's capacity to perform reactions under an inert gas atmosphere, all synthesis (inertization, reagent addition, temperature control, vortex stirring), workup (filtration) and analysis (injection to an HPLC) were encoded in Chemspyd, and run without manual intervention. Notably, the modular design of Chemspyd was crucial for the softwarelevel integration with our group's HPLC-MS instrument and its Python control code. Relative yields (with respect to an internal standard) for each reaction are visualized in the heatmap in Figure .