Catalysis Characterization Processing and Visualization Tools for Large Open Research Data

Catalysis Characterization Processing and Visualization Tools for Large Open Research Data

Category

Contribute

Institutions

ETH Zurich

Data type

Chemical database

Field

Chemistry

Researchers

Lam, Erwin

Description

Catalysts play a major role in the production of chemicals used in everyday life such as pharmaceuticals, fertilizers or fuels. Therefore, the development of new and more efficient catalytic processes is crucial. One key aspect is the characterization of catalysts to help understand how a catalyst works, enabling the design of better catalysts. Catalysts therefore need to be comprehensively characterized using various techniques and instruments. This leads to the generation of large amounts of catalyst characterization data. Having FAIR and ORD compatible data enables to fully utilize catalyst characterization across laboratories world-wide to create comprehensive mathematical models and accelerate research and development in catalysis. A current challenge for catalyst characterization data is that their raw data processing requires expert knowledge. These data processing steps are often not reflected in the open-data sources, making it difficult to reprocess or renormalize data sets across different laboratories. Therefore, the project’s objective was to create tools for processing catalysis characterization data in a FAIR way. At ETHZ SwissCAT+, tools were deployed that allow everyone from across the globe to process their catalysis characterization data in a transparent and reproducible way. This was achieved by developing a data processing workflow that requires the software tool, an instruction file and the raw data themselves. The instruction file acts as a meta data file to trace back which types of data processing were performed, ensuring reproducibility. Data can also be reprocessed differently by modifying the instruction file to allow renormalization of multiple data sets stemming from different sources. Furthermore, multiple interactive visualization tools tailored for characterization data were deployed to allow easy visualization of large amounts of data. All the developed tools and codes are openly accessible making it possible to have more FAIR and ORD data workflow in catalysis.
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