Lin Chia-Lin, Huang Pei-Chi, Gräßle Simone, Grathwol Christoph, Tremouilhac Pierre, Vanderheiden Sylvia, Hodapp Patrick, Herres-Pawlis Sonja, Hoffmann Alexander, Fink Fabian, Manolikakes Georg, Opatz Till, Link Andreas, Marques M Manuel B, Daumann Lena J, Tsotsalas Manuel, Biedermann Frank, Mutlu Hatice, Täuscher Eric, Bach Felix, Drees Tim, Neumann Steffen, Harivyasi Shashank S, Jung Nicole, Bräse Stefan
Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany.
Institute for Biological Interfaces 3 - Soft Matter Laboratory (IBG 3 - SML), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany.
Sci Data. 2025 Jan 22;12(1):130. doi: 10.1038/s41597-025-04404-2.
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.
化学领域科研工作的成果通常可以以材料和数据的形式获得。如果科学家以符合FAIR原则的方式在研究数据存储库中发布他们的数据，那么在实现科研工作的透明度和可重复性方面将迈出一大步。然而，为了使化学成为一门可持续发展的学科，仅获得符合FAIR原则的数据是不够的，还需要一个包括材料保存在内的全面概念。为了提供一个全面的基础设施，以查找和获取化学项目中产生的数据和材料，我们将Chemotion存储库基础设施与一个化合物存档相结合。样品在这个概念中起着关键作用：我们描述了虚拟样品表示的FAIR元数据如何用于指代材料存档中实际可用的样品，并将其与使用该样品获得的FAIR研究数据相链接。我们还进一步描述了使实际可用的样品不仅通过其元数据符合FAIR原则，而且可查找、可访问和可重复使用的措施。
