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)