DECHEMA e.V.

As the coordinating institution of NFDI4Cat, DECHEMA assumes a central role and also serves as the supporting organization of the German Catalysis Society (GeCatS). As the first point of contact for all matters of the consortium, it is responsible for project management, organizes events, promotes scientific exchange, and supports community outreach activities.

Responsible person:
Dr. Andreas Förster

Fraunhofer FOKUS
Department of Open Communication Systems

FOKUS contributes extensive expertise in the fields of Semantic Web and Linked Data and develops innovative infrastructures as well as corresponding services for research data management. This includes, among others, piveau, a data management ecosystem that serves as the foundation for the European Data Portal and other systems. Within NFDI4Cat, the Research Data Infrastructure Group at FOKUS is responsible for the development, implementation, and sustainable operation of the Data Space Engine, which is an integral component of NFDI4Cat 2.0.

Responsible person:
Prof. Dr. Sonja Schimmler

Friedrich-Alexander-Universität Erlangen-Nürnberg
Chair of Computer Science 6

Through the Data Management Group of Prof. Dr. Richard Lenz, FAU contributes its expertise in developing adaptive, modular tools for ontology-driven data acquisition in catalysis-related research processes to NFDI4Cat. These tools are initially applied to the SCALMS-related research data of the HyMat Group (Prof. Dr. Marco Haumann). This enables the specification of use-case-specific application ontologies based on the NFDI4Cat ontologies and vocabularies.

Responsible person:
Prof. Dr. Richard Lenz

Fritz Haber Institute of the Max Planck Society
Theory Department

FHI contributes its expertise in first-principles-based and experimental (micro-)kinetic modeling to NFDI4Cat, thereby supporting the development of tools in TA3 and TA4. A particular focus is on developing machine learning (ML) methods and adaptive design-of-experiments approaches to bridge the gap between bottom-up kinetic network modeling and top-down analyses of effective kinetics. The aim is to enhance the robustness of autonomous discovery and refinement of kinetic models from AI-assisted experimental setups.

Responsible persons:
Prof. Dr. Karsten Reuter and
Dr. Christoph Scheurer

Karlsruhe Institute of Technology
(1) Institute for Technical Chemistry and Polymer Chemistry and (2) Institute of Inorganic Chemistry

KIT contributes both its tools and its expertise in further developing and applying them within NFDI4Cat. A key focus is on extending and integrating tools such as ADACTA for experiment control and online data acquisition, linking with CaRMeN for automated simulation, and adapting the ELN tool LabIMotion to the requirements of catalysis laboratories. In addition, KIT defines relevant use cases from science and industry, supports their implementation together with the domain partners, and thus contributes to the advancement of use cases towards fully developed data spaces.

Responsible persons:
(1) Prof. Dr. Olaf Deutschmann
(2) TT-Prof. Dr. Schirin Hanf

Leibniz Institute for Catalysis e.V.
(1) Division of Applied Homogeneous Catalysis and (2) Division of Catalyst Development and Reaction Engineering

In the second funding phase of NFDI4Cat, LIKAT contributes its expertise primarily in two areas: (I) in the development of terminologies and ontology-based data models for homogeneous and heterogeneous catalysis as well as for chemical engineering (TA2), and (II) in the development of tools within TA3, which are applied in TA5. LIKAT has been a driving force in the development of Voc4Cat and has demonstrated its competence in providing high-quality code and innovations in AI and machine learning (including voc4cat-tool, pid4cat-model, ucumvert, KCNODE). In addition, the institute will continue the development of CaReD, a web-based, NFDI4Cat-compliant RDM tool.

Responsible persons:

(1) Prof. Matthias Beller
(2) Dr. David Linke

RWTH Aachen University
(1) Chair of Heterogeneous Catalysis and Technical Chemistry and (2) Institute of Technical and Macromolecular Chemistry

Within NFDI4Cat, the group of Prof. Palkovits is developing a workflow together with supporting tools that provide an easy and low-threshold entry point to research data management, particularly for newcomers. The workflow is designed to be extendable and to offer interfaces to other NFDI4Cat tools (e.g., ADACTA), allowing it to grow organically as needed.

Responsible persons:
(1) Prof. Dr. Regina Palkovits
(2) Dr. Stefan Palkovits

Technische Universität Berlin
(1) BasCat – UniCat BASF Joint Lab and (2) Research Data Infrastructure

Technische Universität Berlin contributes its expertise in heterogeneous catalysis as well as in the development of research data infrastructures to NFDI4Cat.

The BasCat Lab, together with the Research Data Infrastructure Group, will develop these methods and tools and apply them exemplarily to specific use cases in heterogeneous catalysis.

The Research Data Infrastructure Group plays a central role in developing the Data Space Engine and in advancing methods and tools for integrating and modeling the entire data flow in heterogeneous catalysis.

Responsible persons:
(1) Dr. Michael Geske
(2) Prof. Dr. Sonja Schimmler

Technische Universität Darmstadt
Department of Chemistry, Ernst Berl Institute of Technical and Macromolecular Chemistry, Technical Chemistry II

Technische Universität Darmstadt contributes its expertise in heterogeneous and electrochemical catalysis to NFDI4Cat, particularly with regard to industrial applications. In addition, within TA6 it supports the development of teaching and training materials related to NFDI4Cat tools and guidelines. This also includes adapting existing materials to ensure up-to-dateness and to enable self-directed learning approaches in research data management.

Responsible person:
Prof. Dr. Marcus Rose

Technische Universität Dortmund
Faculty of Biochemical and Chemical Engineering, Apparatus Design

Within NFDI4Cat, Technische Universität Dortmund is developing an ontology workflow based on a chemical and process engineering ontology, linked to existing bibliographic information models. The research data process is structured through a set of vocabularies that govern metadata management. Existing metadata standards such as DataCite are used and extended by a dedicated vocabulary-to-ontology workflow (Voc4Cat to Reac4Cat). This workflow is harmonized with the basic services of the entire NFDI initiative. In the second funding phase, the existing ontology workflow will be applied to a broad range of use cases – from B.Sc. and M.Sc. education with low entry barriers, to academic research fields for FAIR data handling, and industrial research data management – in order to demonstrate the benefits and potential of ontology-based research data management.

Responsible person:
Prof. Dr.-Ing. Norbert Kockmann

Leipzig University
Institute of Technical Chemistry

Leipzig University leads TA6 in NFDI4Cat and coordinates the development, organization, and implementation of training activities and guidelines. This includes both updating existing materials and creating new training content on the tools, services, and standards of NFDI4Cat 2.0. A further focus is on adapting materials for self-directed learning on an online training platform as well as supporting the establishment of a central helpdesk. Within the defined curriculum for domain partners, Leipzig University also supports TA5 in the onboarding procedure, particularly by imparting relevant knowledge and skills.

Responsible person:
Prof. Dr. Roger Gläser

University of Greifswald
Department of Biotechnology and Enzyme Catalysis

The University of Greifswald contributes the biocatalysis perspective to NFDI4Cat, thereby bridging chemical and biological aspects. The collection of biocatalytic data requires advanced, multidisciplinary research data management systems due to the structural and organizational complexity of biological systems. Such a system, LARAsuite, is being developed in Greifswald and tested with data from the robot-assisted screening platform LARA. This automation system provides valuable experience for future robot-assisted experiments, including machine learning for catalyst optimization and closed, fully automated experimentation cycles. A complete machine-to-machine learning interaction cycle will be demonstrated using an industrially relevant transaminase optimization as an example.

Responsible person:
Dr. Mark Dörr

University of Rostock
Division of Technical and Analytical Chemistry

Within NFDI4Cat, the University of Rostock focuses on developing teaching materials for researchers at all career stages – from students to research group leaders. The goal is to lower entry barriers and establish the use of research data management as early as possible. Practical examples include both enzymatic and chemical catalytic reactions, complemented by aspects of downstream processing and data for eco-efficiency analysis. Another focus lies on defining and developing interfaces between different ELN systems used in collaborative projects.

Responsible person:
Prof. Dr. Udo Kragl

University of Stuttgart
HLRS 

HLRS contributes its expertise in data science and IT to NFDI4Cat. As the lead of TA3, HLRS is responsible for the entire lifecycle of NFDI4Cat tools – from providing its own software to establishing a responsible board and ensuring quality and security measures. In TA4, HLRS continues its work on central services, including the repository with linked triple store, a customized PID system, and improved identity and access management. In addition, new services such as a JupyterHub are being developed. Further focal points are the long-term sustainability of services, international collaboration, and close coordination with neighboring NFDI consortia.

Responsible person:
Prof. Dr. Michael Resch

Constructor University Bremen gGmbH
Biotechnology

At Constructor University Bremen, the Biotechnology research group with a focus on bioprocess engineering, represented by Prof. Katrin Rosenthal, contributes to the field of biocatalysis by linking NFDI4Cat-provided tools and services with internal tools for domain-specific data analysis and processing.

Responsible person:
Prof. Dr.-Ing. Katrin Rosenthal

Friedrich-Alexander-Universität Erlangen-Nürnberg
Chair of Chemical Reaction Engineering

Through the Data Management Group of Prof. Dr. Richard Lenz, FAU contributes its expertise in developing adaptive, modular tools for ontology-driven data acquisition in catalysis-related research processes to NFDI4Cat. These tools are initially applied to the SCALMS-related research data of the HyMat Group (Prof. Dr. Marco Haumann). This enables the specification of use-case-specific application ontologies based on the NFDI4Cat ontologies and vocabularies.

Responsible person:
Prof. Dr. Marco Haumann

Fritz-Haber-Institute of the Max-Planck-Society
Inorganic Chemistry

The Fritz Haber Institute (FHI) contributes to the further development of local and cross-disciplinary data infrastructures in the field of heterogeneous catalysis. Selected case studies aim to promote structured experimental work according to standard operating procedures. This includes developing solutions for the automation of experiments as well as for standardized data analysis and storage. In particular, the structures and service tools developed in NFDI4Cat will be linked with local infrastructures, and methods will be provided to make extensive materials databases established in other consortia, such as FAIRmat, usable for catalysis – and vice versa. The goal is to create synergies between different NFDI consortia, especially between the case-specific data spaces in NFDI4Cat, which are crucial for catalysis-related technologies, and the material data on physical and chemical properties in FAIRmat.

Responsible person:
Dr. Annette Trunschke

Karlsruhe Institute of Technology
Institute for Catalysis Research and Technology

The group of TT-Prof. Moritz Wolf at KIT focuses on experimental investigations in heterogeneous catalysis ranging from catalysis synthesis to testing. The group will contribute to the project with experimental data acquired during reaction kinetics investigations and catalyst deactivation. In his group the software tool ADACTA is already in use for the archiving of research data along with the metadata. Application of more tools is planned such as LabIMotion or another ELN.

Responsible person:
TT-Prof. Dr. Moritz Wolf

Max-Planck-Institute for Chemical Energy Conversion
Department of Molecular Catalysis

MPI-CEC will focus its ‘industry-mentored use cases’ on two topics: ‘Sustainable production of higher alcohols’ and ‘Combination of chemical and biotechnological processes.’ Building on the successful implementation of an institute-wide data lake in the first phase, the data infrastructure will be connected with NFDI4Cat tools to exchange standardized data with domain-specific data spaces. The main outcome will be generalizable protocols that enable fast and reliable integration of in-house infrastructures with NFDI4Cat tools as well as with the basic services of NFDI in general.

Responsible person:
Prof. Dr. Walter Leitner

Max-Planck-Institute for Dynamics of Complex Technical Systems
Computational Methods in Systems and Control Theory

MPI-DCTS will focus on providing data and workflows for reaction engineering, particularly for Power-to-X processes. MPI-DCTS operates a methanation reactor from which experimental data can be collected under various operating conditions; a digital twin additionally provides simulation data and a numerical workflow. These serve to populate a corresponding use case with NFDI4Cat metadata standards and to describe the experimental as well as numerical workflows using the Voc4Cat vocabulary and the ontologies developed within NFDI4Cat.

Responsible person:
Prof. Dr. Peter Benner

Technical University of Munich
Department of Chemistry

The Technical University of Munich contributes to NFDI4Cat through the use cases Training and Education and Support Publishers. Within the Catalysis Research Center (CRC), key best-practice examples from NFDI4Cat 1.0 will be implemented, and the active involvement of students will be promoted in order to establish a sustainable research data infrastructure and to support the use of data in publications.

Responsible person:
Prof. Jennifer Strunk

University of Hamburg

The research group of Prof. Mehtap Özaslan will contribute to the project in the field of electrocatalytic reactions – i.e., fuel cells, water electrolysis, and CO₂ electrolysis. The workflows cover various types of electrocatalytic reactions in combination with experimental setups and devices as well as aggregated literature sources in order to provide case-specific data spaces. The tools and services developed in NFDI4Cat 2.0 will be used to make the raw and standardized (meta)data accessible to other domain partners in accordance with the FAIR principles.

Responsible person:
Prof. Dr. Mehtap Özaslan

University of Ulm
Institute of Chemical Engineering

At the University of Ulm, the Photochemical Reaction Engineering research group focuses on photocatalytic reactions. For this purpose, data on reaction types, photoreactors, and light sources are collected from the literature, structured, and transferred into specific data spaces. With the help of NFDI4Cat tools and internal analysis instruments, these data spaces are populated with both raw data and standardized evaluated data.

Responsible person:
Prof. Dr. Dirk Ziegenbalg