Data Management in Catalysis
Data Management in the Field of Catalysis
Data from catalysis research is generated in a series of sub-steps:
Typically, the process starts with the synthesis of the respective catalyst material using different materials and also different synthesis methods (synthesis data). Subsequently, the synthesized catalyst materials are exposed to reactants such as gases or liquids in a reactor in a sequence of different reaction conditions, such as different temperatures, pressures or flow rates. The resulting products are analyzed with regard to the substances formed and their quantities using various analytical methods such as mass spectrometry or gas chromatography (reaction data).
Catalysis research aims to clarify relationships between the structure of a functioning catalyst and its activity. This goal is ideally achieved by direct monitoring of the catalysts under relevant conditions (operando data) and often supported by quantum chemical calculations. Structural properties are determined before, during, or after the catalytic reaction from material analysis, e.g., spectroscopic, diffraction, or absorption measurements (characterization data). The obtained reaction data are used to calculate the performance of the catalyst, which can be quantified and presented in various ways, e.g., as concentrations, conversion, or selectivity (performance data). These data serve as input for reaction kinetics modeling (molecular modeling), reactor simulations (multiscale modeling), and process simulations. These simulations can be used to design catalytic reactors and processes. The success of this approach is driven by both experimental and computational methods, often performed in isolation by different experts*. While the overall workflow and fundamental concepts are similar across catalytic disciplines, slightly different approaches, different nomenclatures, experimental methods, and property and performance descriptors are used in each.
Data management in catalysis is currently mostly organized at institute or working group level and is based on local conventions. Comprehensive repositories and standards on how data, including metadata, should be stored exist only in rudimentary form, e.g. in biocatalysis or in the field of theoretical catalysis. Consequently, data publication does not yet play a role in this discipline.