INF – Automation of Interdisciplinary Research Data Management for Catalysis

Objective

Beyond traditional data handling practices, the CRC employs innovative RDM software, e.g. CaRMeN, to compare catalytic data across different reactor geometries, integrating kinetic measurements / DFT-derived vibrational frequencies. In its next phase, CaRMeN will be extended to include new reactor setups and models, particularly focusing on NH3/VOC oxidation. Additionally, the implementation of the open-source tool Adacta ensures the traceability of experimental data. These tools, among others, will enhance data quality management and curation, fostering rapid catalyst development through feedback loops and AI integration and interdisciplinary collaboration within the CRC.

Project-related publications by participating researchers

Project- and subject-related list of publications
R. Chacko, K. Keller, S. Tischer, A. B. Shirsath, P. Lott, S. Angeli, O. Deutschmann, Automating the Optimization of Catalytic Reaction Mechanism Parameters Using Basin-Hopping: A Proof of Concept. J. Phys. Chem. C 2023, 127 (16), 7628–7639. DOI: 10.1021/acs.jpcc.2c08179
R. Chacko, H. Gossler, S. Angeli, O. Deutschmann. Interconnected Digital Solutions to Accelerate Modelling of the Reaction Kinetics in Catalysis. ChemCatChem 2024, DOI: 10.1002/cctc.202301355
H. Gossler, J. Riedel, E. Daymo, R. Chacko, S. Angeli, O. Deutschmann, A New Approach to Research Data Management with a Focus on Traceability: Adacta. Chem. Ing. Tech. 2022, 94 (11), 1798–1807. DOI: 10.1002/cite.202200064
S. Hanf, S. Angeli, D. Dussol, C. Fritsch, L. Maier, M. Müller, O. Deutschmann, S. A. Schunk, Methane Dry Reforming. In Chemical Valorisation of Carbon Dioxide (Eds: G. Stefanidis, A. Stankiewicz), The Royal Society of Chemistry, 2022, 187–207. DOI: 10.1039/9781839167645-00187
B. Kreitz, P. Lott, J. Bae, K. Blöndal, S. Angeli, Z. W. Ulissi, F. Studt, C. F. Goldsmith, O. Deutschmann, Detailed Microkinetics for the Oxidation of Exhaust Gas Emissions through Automated Mechanism Generation. ACS Catal. 2022, 12 (18), 11137–11151. DOI: 10.1021/acscatal.2c03378
B. Kreitz, P. Lott, F. Studt, A. J. Medford, O. Deutschmann, C. F. Goldsmith, Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties. Angew. Chem. Int. Ed. 2023, 62 (39), e202306514. DOI: 10.1002/anie.202306514
P. Lott, O. Deutschmann, Heterogeneous Chemical Reactions-A Cornerstone in Emission Reduction of Local Pollutants and Greenhouse Gases. Proc. Combust. Inst. 2022, 000, 1–33. DOI: 10.1016/j.proci.2022.06.001
A. Salazar, B. Wentzel, S. Schimmler, R. Gläser, S. Hanf, S. A. Schunk, How Research Data Management Plans Can Help in Harmonizing Open Science and Approaches in the Digital Economy. Chem. Eur. J. 2023, 29 (9), e2022027720. DOI: 10.1002/chem.202202720
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, A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts. ChemCatChem 2021, 13 (14), 3223–3236. DOI: 10.1002/cctc.202001974

Project- and subject-related list of publications

R. Chacko, K. Keller, S. Tischer, A. B. Shirsath, P. Lott, S. Angeli, O. Deutschmann, Automating the Optimization of Catalytic Reaction Mechanism Parameters Using Basin-Hopping: A Proof of Concept. J. Phys. Chem. C 2023, 127 (16), 7628–7639.

DOI: 10.1021/acs.jpcc.2c08179

R. Chacko, H. Gossler, S. Angeli, O. Deutschmann. Interconnected Digital Solutions to Accelerate Modelling of the Reaction Kinetics in Catalysis. ChemCatChem 2024,

DOI: 10.1002/cctc.202301355

H. Gossler, J. Riedel, E. Daymo, R. Chacko, S. Angeli, O. Deutschmann, A New Approach to Research Data Management with a Focus on Traceability: Adacta. Chem. Ing. Tech. 2022, 94 (11), 1798–1807.

DOI: 10.1002/cite.202200064

S. Hanf, S. Angeli, D. Dussol, C. Fritsch, L. Maier, M. Müller, O. Deutschmann, S. A. Schunk, Methane Dry Reforming. In Chemical Valorisation of Carbon Dioxide (Eds: G. Stefanidis, A. Stankiewicz), The Royal Society of Chemistry, 2022, 187–207.

DOI: 10.1039/9781839167645-00187

B. Kreitz, P. Lott, J. Bae, K. Blöndal, S. Angeli, Z. W. Ulissi, F. Studt, C. F. Goldsmith, O. Deutschmann, Detailed Microkinetics for the Oxidation of Exhaust Gas Emissions through Automated Mechanism Generation. ACS Catal. 2022, 12 (18), 11137–11151.

DOI: 10.1021/acscatal.2c03378

B. Kreitz, P. Lott, F. Studt, A. J. Medford, O. Deutschmann, C. F. Goldsmith, Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties. Angew. Chem. Int. Ed. 2023, 62 (39), e202306514.

DOI: 10.1002/anie.202306514

P. Lott, O. Deutschmann, Heterogeneous Chemical Reactions-A Cornerstone in Emission Reduction of Local Pollutants and Greenhouse Gases. Proc. Combust. Inst. 2022, 000, 1–33.

DOI: 10.1016/j.proci.2022.06.001

A. Salazar, B. Wentzel, S. Schimmler, R. Gläser, S. Hanf, S. A. Schunk, How Research Data Management Plans Can Help in Harmonizing Open Science and Approaches in the Digital Economy. Chem. Eur. J. 2023, 29 (9), e2022027720.

DOI: 10.1002/chem.202202720

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, A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts. ChemCatChem 2021, 13 (14), 3223–3236.

DOI: 10.1002/cctc.202001974