NFDI4Cat: National Research Data Infrastructure for catalysis-related Sciences
Background:
Catalysis is a highly complex and interdisciplinary field of science that facilitates the efficient production of a vast array of products across various industries and production scales. To tackle current challenges and maximize the value of catalysis, a fundamental digital transformation in catalysis science, as well as process and chemical engineering, is essential. Effective research data management (RDM) is critical in scientific research to ensure the long-term sustainability and reusability of scientific data.
Project:
This project deals with the application/development of tools and workflows to facilitate the efficient management of research data according to the FAIR principles. The pre-existing software tool CaRMeN was used as a starting point. CaRMeN serves these purposes by archiving literature and in-house experimental data and metadata in a machine readable format that allows the automatic generation of simulation input files and the execution of multiple simulations in parallel.
In parallel, our research team has developed within the project a flexible and user-friendly tool to archive data along with their metadata with focus on the traceability. Experimentally derived data for catalysis performance, reaction engineering and catalysis-specific characterization data are organized in association with the measuring devices and components that allow full overview of the history of the experimental setup, search options for samples and data and more.
Contact:
Sofia Angeli, Hendrik Gossler, Olaf Deutschmann
Selected publications:
- H. Gossler, J. Riedel, E. Daymo, R. Chacko, S. Angeli, O. Deutschmann, Chem. Ing. Tech. 2022, 94, 1798–1807. DOI: 10.1002/cite.202200064
- R. Chacko, H. Gossler, S. Angeli, O. Deutschmann, ChemCatChem 2024, 16, e202301355. DOI: 10.1002/cctc.202301355.
- N. Kockmann, A.S. Behr, H. Borgelt, M. Dörr, D. Linke, N.G. Moustakas, M. Khatamirad, S.A. Schunk, S. Hanf, E. Norouzi, E. Saraci, M. Heßelmann, S. Zimmer, F. Wiesner, M. Wessling, T. Petrenko, Y. Dikova, R. Khare, A. Trunschke, J. Schumann, S. Angeli, H. Gossler, O. Deutschmann, R. Lenz, Zenodo, 2024. DOI: 10.5281/zenodo.11082928.
- C. Wulf, M. Beller, T. Boenisch, O. Deutschmann, S. Hanf, N. Kockmann, R. Kraehnert, M. Oezaslan, S. Palkovits, S. Schimmler, S. A. Schunk, K. Wagemann, D. Linke, ChemCatChem 2021, 13, 3223–3236. DOI: 10.1002/cctc.202001974
