Raw, processed and merged Data for Swiss Cat+ East A1 project related to the automated and high-throughput Bayesian Optimization of CO2 hydrogenation heterogeneous catalysts

 All files generated during the fully digitalized automated and high-throughput experimentally-guided Bayesian Optimization project, which led to the synthesis of 144 heterogeneous catalysts with a Chemspeed unit (6 generations of 24) and their testing under CO2 hydrogenation conditions with Avantium fixed bed units. Below are some indication to understand the naming of the files.

• A1 stands for the internal project number.
• G1 to G5 stands for the catalyst generation number and G2NC for the alternative second generation suggested by the Bayesian Optimizer without considering the cost of catalyst as an objective (No_Cost).
• Three fixed bed units have been used, named XDB4x (a 4 parallel reactors unit), XDC4x (another 4 parallel reactors unit) and XR16x (a 16 parallel reactors unit).
• Individual fixed bed testing raw files (FB_RawData) generated by each unit are then processed to extract the mean  and standard deviation (std) values (e.g conversion, selectivity) and to compute reactions rates.
• Then the processed files for each individual reactor (XDB, XDC, XR) are combined into one file (All_FBData), and finally aggregated with the synthesis details, viathe catalyst barcodes (AllData_Processed).
• Finally, the processed file for each generation are merged together (AllGen_Merged) and a condensed file is generated for a given reaction temperature (AllGen_275CDataProcessed_Merged)