A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts

ChemCatChem, vol. 13, pp. 3223–3236

Abstract

Abstract Modern research methods produce large amounts of scientifically valuable data. Tools to process and analyze such data have advanced rapidly. Yet, access to large amounts of high‐quality data remains limited in many fields, including catalysis research. Implementing the concept of FAIR data (Findable, Accessible, Interoperable, Reusable) in the catalysis community would improve this situation dramatically. The German NFDI initiative (National Research Data Infrastructure) aims to create a unique research data infrastructure covering all scientific disciplines. One of the consortia, NFDI4Cat, proposes a concept that serves all aspects and fields of catalysis research. We present a perspective on the challenging path ahead. Starting out from the current state, research needs are identified. A vision for a integrating all research data along the catalysis value chain, from molecule to chemical process, is developed. Respective core development topics are discussed, including ontologies, metadata, required infrastructure, IP, and the embedding into research community. This Concept paper aims to inspire not only researchers in the catalysis field, but to spark similar efforts also in other disciplines and on an international level.

Authors 13

1. Christoph Wulf

   Leibniz Institute for Catalysis

   Affiliation as printed

   Leibniz-Institute for Catalysis Rostock Albert-Einstein-Str. 29a D-18059 Rostock Germany

   Leibniz-Institute for Catalysis Rostock, Albert-Einstein-Str. 29a, D-18059 Rostock, Germany

2. Matthias Beller

   Leibniz Institute for Catalysis

   Affiliation as printed

   Leibniz-Institute for Catalysis Rostock Albert-Einstein-Str. 29a D-18059 Rostock Germany

   Leibniz-Institute for Catalysis Rostock, Albert-Einstein-Str. 29a, D-18059 Rostock, Germany

3. Thomas Boenisch

   University of Stuttgart

   Affiliation as printed

   High Performance Computing Center Stuttgart (HLRS) University of Stuttgart Nobelstr. 19 D-70569 Stuttgart Germany

   High Performance Computing Center Stuttgart (HLRS), University of Stuttgart, Nobelstr. 19, D-70569 Stuttgart, Germany

4. Olaf Deutschmann

   Karlsruhe Institute of Technology

   Affiliation as printed

   Karlsruher Institut für Technologie (KIT) Kaiserstraße 12 D-76131 Karlsruhe Germany

5. Schirin Hanf

   Karlsruhe Institute of Technology

   Affiliation as printed

   Karlsruher Institut für Technologie (KIT) Engesserstr. 15 D-76131 Karlsruhe Germany

6. Norbert Kockmann

   TU Dortmund University

   Affiliation as printed

   Biochemical and Chemical Engineering, Equipment Design TU Dortmund University D-44221 Dortmund Germany

   Biochemical and Chemical Engineering, Equipment Design, TU Dortmund University, D-44221 Dortmund, Germany

7. Ralph Kraehnert

   Technische Universität Berlin

   Affiliation as printed

   BasCat – UniCat BASF JointLab Technische Universität Berlin Hardenbergstraße 36 D-10623 Berlin Germany

8. Mehtap Oezaslan

   Technische Universität Braunschweig

   Affiliation as printed

   Institute of Technical Chemistry TU Braunschweig D-38106 Braunschweig Germany

   Institute of Technical Chemistry, TU Braunschweig, D-38106 Braunschweig, Germany

9. Stefan Palkovits Aachen Institute for Technical and Macromolecular Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute for Technical and Macromolecular Chemistry RWTH Aachen University Worringerweg 2 D-52074 Aachen Germany

   Institute for Technical and Macromolecular Chemistry, RWTH Aachen University, Worringerweg 2, D-52074 Aachen, Germany

10. Sonja Schimmler

    Fraunhofer Institute for Open Communication Systems

    Affiliation as printed

    Fraunhofer Institute for Open Communication Systems (FOKUS) Kaiserin-Augusta-Allee 31 D-10589 Berlin Germany

    Fraunhofer Institute for Open Communication Systems (FOKUS), Kaiserin-Augusta-Allee 31, D-10589 Berlin, Germany

11. Stephan A. Schunk

    German Cancer Research Center · BASF (Germany)

    Affiliation as printed

    BASF SE Carl-Bosch Str. 38 D-67056 Ludwigshafen Germany

    the high throughput experimentation company Kurpfalzring 104 D-69123 Heidelberg Germany

    BASF SE, Carl-Bosch Str. 38, D-67056 Ludwigshafen, Germany

    the high throughput experimentation company, Kurpfalzring 104, D-69123 Heidelberg, Germany

12. Kurt Wagemann

    Society for Chemical Engineering and Biotechnology

    Affiliation as printed

    DECHEMA e.V. Theodor-Heuss-Allee 25 D-60486 Frankfurt Germany

    DECHEMA e.V., Theodor-Heuss-Allee 25, D-60486 Frankfurt, Germany

13. David Linke corresponding

    Leibniz Institute for Catalysis

    Affiliation as printed

    Leibniz-Institute for Catalysis Rostock Albert-Einstein-Str. 29a D-18059 Rostock Germany

    Leibniz-Institute for Catalysis Rostock, Albert-Einstein-Str. 29a, D-18059 Rostock, Germany