A guideline to FAIR data reporting for metal-organic frameworks

ChemRxiv

Abstract

Metal–organic frameworks (MOFs) are porous, crystalline materials with tunable properties that have shown to be effective for gas storage, separation, and catalysis. Their chemical and structural versatility yields materials with enormous surface areas that are promising for the generation of clean energy, environmental remediation, and advanced chemical processes. To make MOF syntheses reproducible and to facilitate the transition from the lab bench into industrial applications, reliable and standardized data reporting is crucial. In this work, we propose a generic, format- and system-agnostic guideline on how to describe MOFs and their syntheses with the aim to foster the generation of ‘FAIR MOF’ data. The described approach offers a fundamental set of recommended information to be provided for MOF synthesis, description, and characterization, and it suggests details on how the information should be reported, e.g., by proposing default units or by defining the conditions under which a certain information should be provided. Those guidelines build on previous work and includes, complements, and harmonizes existing approaches developed by other researchers in the field. Our work forms the basis for a comprehensive scheme on how to report and publish MOF-related scientific work, aiming to support reproducible and comparable data collection and publication as well as the development of well-structured, comprehensive databases.

Authors 20

1. Lena Pilz

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Functional Interfaces, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

2. Hartmut Gliemann

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Functional Interfaces, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

3. Kenichi Endo

   University of Stuttgart

   Affiliation as printed

   Institute of Polymer Chemistry, University of Stuttgart, Pfaffenwaldring 55, Stuttgart, Germany, 70569

4. Damian Jędrzejowski

   AGH University of Krakow

   Affiliation as printed

   Academic Centre for Materials and Nanotechnology, AGH University of Krakow, al. Adama Mickiewicza 30, Kraków, Poland, 30-059

5. Stefan Wuttke

   AGH University of Krakow

   Affiliation as printed

   Academic Centre for Materials and Nanotechnology, AGH University of Krakow, al. Adama Mickiewicza 30, Kraków, Poland, 30-059

6. Quim Peña Aachen Institute for Experimental Molecular Imaging

   Universitätsklinikum Aachen · RWTH Aachen University

   Affiliation as printed

   Institute for Experimental Molecular Imaging, RWTH Aachen University Hospital, Forckenbeckstrasse 55, Aachen, Germany, 52074

7. Chia‐Lin Lin

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Biological and Chemical Systems, Functional Molecular Systems (IBCS, Karlsruhe Institute of Technology, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

8. Pei‐Chi Huang

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Biological and Chemical Systems, Functional Molecular Systems (IBCS, Karlsruhe Institute of Technology, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

9. Manuel Tsotsalas

   Karlsruhe Institute of Technology

   Affiliation as printed

   Institute of Functional Interfaces, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

10. Patrick Hodapp

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute for Biological Interfaces 3 - Soft Matter Laboratory, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

11. Ilona Wagner

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Functional Interfaces, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

12. Peter G. Weidler

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Functional Interfaces, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

13. Philip Strömert

    Technische Informationsbibliothek (TIB)

    Affiliation as printed

    TIB – Leibniz Information Centre for Science and Technology

14. Steffen Neumann

    Leibniz Institute of Plant Biochemistry

    Affiliation as printed

    Leibniz Institute of Plant Biochemistry

    MetaCom Center

15. Christof H. Wöll

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Functional Interfaces, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

16. Pierre Tremouilhac

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Biological and Chemical Systems, Functional Molecular Systems (IBCS, Karlsruhe Institute of Technology, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

17. Stefan Kaskel

    Technische Universität Dresden

    Affiliation as printed

    Inorganic Chemistry I, Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, Bergstraße 66, Dresden, Germany, 01069

18. Romy L. Ettlinger

    Technical University of Munich

    Affiliation as printed

    Department of Chemistry, Technical University of Munich, Lichtenbergstrasse 4, Garching, Germany, 85748

19. Nicole Jung

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Biological and Chemical Systems, Functional Molecular Systems (IBCS, Karlsruhe Institute of Technology, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

20. Stefan Bräse

    Karlsruhe Institute of Technology

    Affiliation as printed

    Institute of Biological and Chemical Systems, Functional Molecular Systems (IBCS, Karlsruhe Institute of Technology, Karlsruhe Institute of Technology, Kaiserstrasse 12, Karlsruhe, Germany, 76131

    Institute of Organic Chemistry (IOC, Karlsruhe Institute of Technology, Kaiserstrasse 6, Karlsruhe, Germany, 76131