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Processing Scripts for Swiss Cat+ East A1 project related to the automated and high-throughput Bayesian Optimization of CO2 hydrogenation heterogeneous catalysts

Authors: Ramirez, Adrian; Lam, Erwin; Pacheco, Daniel; Hou, Yuhui; Tribukait, Hermann; Roch, Loic; Copéret, Christophe; +1 Authors

Processing Scripts for Swiss Cat+ East A1 project related to the automated and high-throughput Bayesian Optimization of CO2 hydrogenation heterogeneous catalysts

Abstract

Jupyter notebooks to process the raw data of DOI: 10.5281/zenodo.8314734. Raw data are processed through the Jupyter Notebook A1_DataProcess.ipynb to perform calculations on the raw data from individual fixed bed testing results (A1_GX_FBData_XR16x_mean.csv, A1_GX_FBData_XDB4x_mean.csv, A1_GX_FBData_XDC4x_mean.csv, A1_GX_FBData_AllUnits_mean.csv, A1_GX_FBData_XR16x_std.csv, A1_GX_FBData_XDB4x_std.csv, A1_GX_FBData_XDC4x_std.csv, A1_GX_FBData_AllUnits_std.csv) per generation. For each generation, the processed catalytic data are merged with the synthesis and solid dispense data and further calculations are performed to generate the A1_GX_AllDataProcessed.csv file. The aggregated data (A1_GX_AllData_Processed) from each generation (1, 2, 3, 4, 5 and 2NC) are merged through the Jupyter Notebook A1_MergeAllGeneration.ipynb to generate a fully aggregated file with all generations (AllGen_Merged.csv) and a condensed file for a given reaction temperature AllGen_275CDataProcessed_Merged.csv.

Keywords

Heterogeneous Catalysis, Bayesian Optimization, Methanol, CO2, High-throughput experimentation

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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