Linking Research Data with Physically Preserved Research Materials in Chemistry

Scientific Data, vol. 12, pp. 130

Abstract

Results of scientific work in chemistry can usually be obtained in the form of materials and data. A big step towards transparency and reproducibility of the scientific work can be gained if scientists publish their data in research data repositories in a FAIR manner. Nevertheless, in order to make chemistry a sustainable discipline, obtaining FAIR data is insufficient and a comprehensive concept that includes preservation of materials is needed. In order to offer a comprehensive infrastructure to find and access data and materials that were generated in chemistry projects, we combined the infrastructure Chemotion repository with an archive for chemical compounds. Samples play a key role in this concept: we describe how FAIR metadata of a virtual sample representation can be used to refer to a physically available sample in a materials' archive and to link it with the FAIR research data gained using the said sample. We further describe the measures to make the physically available samples not only FAIR through their metadata but also findable, accessible and reusable.

Authors 25

1. Chia‐Lin Lin

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

2. Pei‐Chi Huang

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

3. Simone Gräßle

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

4. Christoph W. Grathwol

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

5. Pierre Tremouilhac

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

6. Sylvia Vanderheiden

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

7. Patrick Hodapp

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute for Biological Interfaces 3 - Soft Matter Laboratory (IBG 3 - SML), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

8. Sonja Herres‐Pawlis Aachen Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1a, 52074, Aachen, Germany

9. Alexander Hoffmann Aachen Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1a, 52074, Aachen, Germany

10. Fabian Fink Aachen Institute of Inorganic Chemistry

    RWTH Aachen University

    Affiliation as printed

    RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1a, 52074, Aachen, Germany

11. Georg Manolikakes

    Rheinland-Pfälzische Technische Universität Kaiserslautern-Landau

    Affiliation as printed

    RPTU Kaiserslautern-Landau, Department Chemie, Erwin-Schrödinger-Str. Geb. 54, 67663, Kaiserslautern, Germany

12. Till Opatz

    Johannes Gutenberg University Mainz

    Affiliation as printed

    JGU Mainz, Department Chemie, Duesbergweg 10-14, 55128, Mainz, Germany

13. Andreas Link

    Universität Greifswald

    Affiliation as printed

    Universität Greifswald, Institut für Pharmazie, Friedrich-Ludwig-Jahn-Str. 17, 17489, Greifswald, Germany

14. Maria Manuel B. Marques

    LAQV Requimte · Laboratório de Análises LAQV-REQUIMTE · Universidade Nova de Lisboa

    Affiliation as printed

    LAQV-REQUIMTE, Department of Chemistry, NOVA School of Science and Technology, Universidade Nova de Lisboa, 2829-516, Caparica, Portugal

15. Lena Josefine Daumann

    Heinrich Heine University Düsseldorf

    Affiliation as printed

    Chair of Bioinorganic Chemistry, Heinrich-Heine-Universität Düsseldorf, Universitätsstr. 13, 40225, Düsseldorf, Germany

16. Manuel M. Tsotsalas

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

17. Frank Biedermann

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Nanotechnology (INT), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

18. Hatice Mutlu

    Centre National de la Recherche Scientifique · Université de Haute-Alsace · Institut de Sciences des Matériaux de Mulhouse

    Affiliation as printed

    Institut de Science des Matériaux de MulhouseUMR 7361 CNRS/Université de Haute Alsace15 rue Jean Starcky, Mulhouse Cedex, 68057, France

19. Eric Täuscher

    Technische Universität Ilmenau

    Affiliation as printed

    Technische Universität Ilmenau, Institut für Chemie und Biotechnik, Weimarer Straße 25, 98693, Ilmenau, Germany

20. Felix Bach

    FIZ Karlsruhe – Leibniz Institute for Information Infrastructure

    Affiliation as printed

    FIZ Karlsruhe - Leibniz-Institut für Informationsinfrastruktur GmbH, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany

    FIZ Karlsruhe – Leibniz-Institut für Informationsinfrastruktur GmbH, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany

21. Tim Drees

    Karlsruhe Institute of Technology

    Affiliation as printed

    Legal Affairs, Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

22. Steffen Neumann

    Leibniz Institute of Plant Biochemistry

    Affiliation as printed

    Leibniz Institute of Plant Biochemistry, Computational Plant Biochemistry group, Halle, Germany

23. Shashank Harivyasi

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

24. Nicole Jung corresponding

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany. nicole.jung@kit.edu

    Karlsruhe Nano Micro Facility (KNMFi), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany. nicole.jung@kit.edu

    Karlsruhe Nano Micro Facility (KNMFi), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany

25. Stefan Bräse corresponding

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany. stefan.braese@kit.edu

    Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany. stefan.braese@kit.edu

    Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany