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Supporting Sustainability of Chemistry by Linking Research Data with Physically Preserved Research Materials
Supporting Sustainability of Chemistry by Linking Research Data with Physically Preserved Research Materials
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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 a FAIR (Findable, Accessible, Interoperable, Reusable) manner in research data repositories. Nevertheless, in order to make chemistry as a discipline sustainable, obtaining FAIR data is insufficient and a comprehensive concept including the preservation of materials is needed. We describe in this article how we combined two infrastructures, a repository for research data (Chemotion repository) and an archive for chemical compounds (Molecule Archive), in order to offer a comprehensive infrastructure to find and access data and materials that were generated in chemistry projects. Samples play a key role in this concept: we describe how FAIR metadata of a virtual sample representation can be used to refer to the physically available sample stored in a materials’ archive and to link FAIR research data gained with the sample. We further describe the measures to make the physically available samples not only FAIR through the sample’s metadata but also accessible and reusable in the form of their material for others.
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URL: https://doi.org/10.26434/chemrxiv-2023-2dd4cCommunities:
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Disciplines:Target Groups:
  • Data Steward
  • Researcher
Proficiency Levels:
  • Proficient

NFDI4C* Workshop on synergy & cooperation
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NFDI4C* Workshop on synergy & cooperationA short presentationthat was held in the breakout session "ontologies & metadata" of the NFDI4Chem & NFDI4Cat joint workshop.
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Languages
English
Media Type
Presentation
Publication Date
2023-05-05
License
CCBY
Size
4.8 MB
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Keywords
#RDM#Metadaten#metadata#Forschungsdatenmanagement#research data management#repository#FAIR-Prinzipien#ELN#FDM#FAIR data#FAIR principles#FAIRe Daten#Infrastruktur#electronic lab notebook#Chemie#ELB#Elektronisches Laborbuch#Forschungsdateninfrastruktur#HeFDI Data Talk#Repositorium#chemistry#infrastructure#research data infrastructure
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NFDI4Chem - Digitising Research Workflows in Chemistry
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NFDI4Chem - Digitising Research Workflows in ChemistryNFDI4Chem Vortrag von Dr. Nicole Jung und Dr. John Jolliffe über die Digitalisierung chemischer Forschungsarbeiten, vorgetragen bei den HeFDI Data Talks 2021.
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PDF
Languages
English
Media Type
Presentation
Publication Date
2021-12-07
License
CCBY
Size
18 MB
Authors
Keywords
#Forschungsdatenmanagement#chemistry#NFDI#NFDI4Chem#HeFDI#HeFDI Data Talks#HeFDI Data Talks 2021#Hessische Forschungsdateninfrastrukturen#workflow
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HeFDI Data Talk: Chemotion - An Introduction to an Open-Source ELN for FAIR Data
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HeFDI Data Talk: Chemotion - An Introduction to an Open-Source ELN for FAIR DataElectronic Lab Notebooks (ELNs) are a key prerequisite to a comprehensive documentation of research processes, the digital storage of research data, and their reuse. ELNs can be used to plan, record, store and - in combination with repositories - disclose experiments or research data. In the long run, the benefit of ELNs is the option to store and manage data in a standardized way and to enrich the data with (automatically generated) information such as metadata, identifiers and descriptors. For scientists, ELNs offer advantages such as faster research processes and a faster access to information. Selected benefits of the ELN Chemotion - an ELN that was designed for the discipline Chemistry - will be presented to show exemplarily the use of research data management tools. The ELN offers special features for chemical work and includes diverse functions that allow the use of the ELN also in other disciplines. Both, the chemistry specific as well as the generic and adaptable modules will be presented in brief.  Chemotion ELN can be used in combination with the open access repository Chemotion. The disclosure of research data to the public is possible by a direct transfer of information from the ELN to the repository. The interoperable systems ELN and repository guarantee on the one hand an easy process for the disclosure of information and on the other hand the availability of comprehensive data including primary data and descriptions.  The systems Chemotion ELN and Chemotion Repository are part of the strategy of the National Research Data Infrastructure for Chemistry (NFDI4Chem) in Germany. Dr. John Jolliffe from NFDI4Chem will present the strategy and measures of NFDI4Chem in brief.
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Languages
English
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Presentation
Publication Date
2023-05-05
License
CCBY
Size
7.3 MB
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Keywords
#RDM#Metadaten#metadata#Forschungsdatenmanagement#research data management#repository#FAIR-Prinzipien#ELN#FDM#FAIR data#FAIR principles#FAIRe Daten#Infrastruktur#electronic lab notebook#Chemie#ELB#Elektronisches Laborbuch#Forschungsdateninfrastruktur#HeFDI Data Talk#Repositorium#chemistry#infrastructure#research data infrastructure
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Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working Group
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Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working GroupGuidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working Group
Learning Resource Type
Article
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Languages
English
Media Type
Text
Publication Date
2022-05-18
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CCBY
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NFDI4Chem: from chemical research data management to digital chemistry
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NFDI4Chem: from chemical research data management to digital chemistryThis presentation was held at the GDCh-Wissenschaftsforum (WiFo) "Rethinking Chemistry" 2023 in Leipzig.
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Languages
English
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Presentation
Publication Date
2023-09-13
License
CCBY
Size
3.2 MB
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Chemotion & Research Data Infrastructure NFDI4Chem
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Chemotion & Research Data Infrastructure NFDI4ChemElektronische Laborjournale (ELNs) sind eines der wichtigsten Werkzeuge der Forschenden, die es ermöglichen, Ihre Forschungsdaten nach den FAIR-Prinzipien (Findable, Accessible, Interoperable, Reusable) zu veröffentlichen. Das Open-Source ELN Chemotion sowie das angebundene Chemotion Repositorium, welche kontinuierlich durch das Konsortium NFDI4Chem im Rahmen der NFDI (Nationalen Forschungsdateninfrastruktur) weiterentwickelt werden, sind besonders auf die Umsetzung der FAIR-Prinzipien ausgelegt.
File Format
PDF
Languages
English
Media Type
Presentation
Publication Date
2022-06-24
License
CCBY
Size
8.9 MB
Authors
Keywords
#RDM#Metadaten#metadata#Forschungsdatenmanagement#research data management#repository#FAIR-Prinzipien#ELN#FDM#FAIR data#FAIR principles#FAIRe Daten#Infrastruktur#electronic lab notebook#Chemie#ELB#Elektronisches Laborbuch#Forschungsdateninfrastruktur#Repositorium#chemistry#infrastructure#research data infrastructure#NFDI4Chem#Open Data#Digitalisierung#Standardisierung#data analysis#data preservation#Datenanalyse#Dokumentation#standard#Chemotion#Datensicherung#Datenstrukturierung#Datenvisualisierung#LabIMotion#Open Source#Publikation#Simulation#Software#Standard#Visualisierung#Wissensmanagement#data structuring#data visualisation#digitalisation#digitisation#knowledge management#publication#simulation#standardisation#visualisation
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