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Praktische Probleme der Kernresonanzspektroskopie (PPNMR) 2023: NFDI4Chem: Auf dem Weg zu FAIRen NMR-Daten
Praktische Probleme der Kernresonanzspektroskopie (PPNMR) 2023: NFDI4Chem: Auf dem Weg zu FAIRen NMR-Daten
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Die Vision von NFDI4Chem ist die Digitalisierung aller wichtigen Schritte in der chemischen Forschung. Eine zentrale Voraussetzung dafür ist, chemische Forschungsdaten FAIR (Findable, Accessible, Interoperable, Reusable) zu machen. Die NMR-Spektroskopie ist hier ein idealer Anwendungsfall: Sie ist in der chemischen Forschung nahezu allgegenwärtig und hat komplexe Anforderungen an Datenformate für Roh-, verarbeitete und analysierte Daten sowie Metadaten. Um die elektronische Ablage von NMR-Daten von Anfang an zu fördern, setzt NFDI4Chem auf die Nutzung und Entwicklung von NMR-Editoren wie NMRium und ChemSpectra. Sie ermöglichen das Lesen, Verarbeiten und Exportieren der Daten und Metadaten in elektronische Laborjournale (ELNs) und Repositorien. Das ELN Chemotion und das Repositorium nmrXiv (derzeit in der Entwicklung) werden eng aufeinander abgestimmt, um einen nahtlosen Datenfluss durch alle Phasen der Forschung zu gewährleisten. Außerdem arbeiten wir mit den Herausgebern wissenschaftlicher Zeitschriften zusammen, um die Autorenrichtlinien der Verlage bezüglich der Veröffentlichung von NMR-Daten weiterzuentwickeln. In diesem Vortrag möchten wir einen Ausblick auf den Weg geben: Welche Formate und Standards gibt es heute? Was sind geeignete Konzepte für Mindestinformationen, Terminologie und Metadaten? Und welche Werkzeuge stehen zur Verfügung oder werden in Zukunft verfügbar sein?
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URL: https://doi.org/10.5281/zenodo.10460242Communities:Target Groups:
  • Bachelor Student
  • Master's Student
  • Phd Student
  • Researcher
Proficiency Levels:
  • Advanced Beginner
  • Competent

1st Editors4Chem Workshop: Chemistry Journals Author Guidelines Viewed from the Perspective of Research Data Publishing
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1st Editors4Chem Workshop: Chemistry Journals Author Guidelines Viewed from the Perspective of Research Data PublishingNFDI4Chem together with Leah McEwen (Cornell University, Ithaca) and Vincent Scalfani (University of Alabama, Tuscaloosa) from IUPAC organised the 1st Editors4Chem workshop, which was held on the 3rd November 2021. This workshop is part of the holistic strategy in NFDI4Chem to ramp up the adoption of FAIR data in chemistry by interfacing with the scholarly publication processes. The importance of this topic to the publishers is demonstrated by the fact that no less than 18 editors (including many Editors-in-Chief!) representing at least 25 chemistry journals across five publishers signed up for this three hour workshop. This Zenodo record contains the slides of the presentation given by Tillmann G. Fischer (NFDI4Chem, IPB Halle), who presented the evaluation of roughly 50 author guidelines in a Team with Claudia Blankenburg (NFDI4Chem, IPB Halle) and Nicole Parks (NFDI4Chem, RWTH Aachen) und supervision of Steffen Neumann (NFDI4Chem, IPB Halle). Some findings were to be expected, like the broad recommendation to use DOIs to refer to publications and datasets. But also unexpected findings were encountered. Roughly 80% of the checked author guidelines do not point authors on the concept of field-specific research data repositories. Additionally, ~50% do not mention anything on a Data Availability Statement. Only one journal explicitly recommended the SMILES notation to describe chemical structures in a machine-readable way, even in the straightforward case of organic compounds and biochemistry. Recommendations on Minimum Information standards or open analytical data formats were only rarely encountered.
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English
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Publication Date
2021-11-05
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2nd Editors4Chem Workshop: Publication Standards and Resources on Data Publishing provided by NFDI4Chem
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2nd Editors4Chem Workshop: Publication Standards and Resources on Data Publishing provided by NFDI4ChemNFDI4Chem, together with Leah McEwen (Cornell University Library) from IUPAC, organised the 2nd Editors4Chem Workshop, which was held online via Zoom on November 2nd 2023. This workshop is part of the holistic strategy of NFDI4Chem to increase the uptake of FAIR data publishing in chemistry by interfacing with the academic publishers. The importance of this topic to publishers was demonstrated by the fact that no fewer than 14 editors, representing 9 publishers active in chemistry, attended the three-hour workshop. This Zenodo record contains the slides of the presentation given by Nicole Parks (NFDI4Chem, ITC-RWTH Aachen) and Tillmann G. Fischer (NFDI4Chem, IPB Halle) in the second block of that workshop, who presented resources for publishers provided by NFDI4Chem in the NFDI4Chem Knowledge Base.
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Languages
English
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Presentation
Publication Date
2023-11-02
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CCBY
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2.1 MB
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Author guidelines in chemistry through the lens of research data sharing
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Author guidelines in chemistry through the lens of research data sharingNFDI4Chem’s vision is the digitalisation of all key steps in chemical research to support scientists in their efforts to collect, store, process, analyse, publish, and re-use research data. For that goal, we aim at making chemical research data FAIR (Findable, Accessible, Interoperable, Reusable). As the primary method of communicating research results, journals and their author guidelines have a tremendous impact on community behavior. To work with scientific journal editors to enhance recommendations on data publication, we organised the Editors4Chem workshop in 2021. The 2nd Editors4Chem workshop will be held in the fall of 2023. Additionally, we analysed author guidelines from several publishers and journals active in chemistry research. This poster outlines the results of a large-scale analysis of author guidelines: To which extent is the publishing landscape supporting FAIR Data and Open Science practices? In which areas is this support lacking and what are the underlying reasons? How should authors navigate these changes?
Learning Resource Type
Poster
File Format
PDF
Languages
English
Publication Date
2023-09-28
License
CCBY
Size
6.1 MB
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Keywords
#research data management#NFDI4Chem#chemistry#publication standards#author guidelines
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Publication Standards in Chemistry and Beyond
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Publication Standards in Chemistry and BeyondThis poster aims to outline NFDI4Chem’s efforts on Publication Standards, while fostering exchange on similar work beyond the realm of chemistry. We present results of our most recent pilot with a scientific publisher connected to past but ongoing work involving (1) the Editors4Chem Workshop, (2) a wide-scale study on how journals’ author guidelines support FAIR and open sciences practices, and (3) the work in pilot projects to enhance the appreciation of data publications and to support data publishing by researchers through the publishers’ manuscript submission processes. This pilot aims to improve how journals link articles to their respective datasets at a technical (metadata) level (F2, I3). Based on these aspects, we also aim to initiate cross-consortia collaborations with our poster at CoRDI to identify opportunities for cross-disciplinary knowledge transfer on domain-independent aspects of publication standards.
Learning Resource Type
Poster
File Format
PDF
Languages
English
Publication Date
2023-09-20
License
CCBY
Size
6 MB
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Keywords
#research data management#NFDI4Chem#publication standards#metadata#standards
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The landscape of author guidelines in chemistry in 2022 through the lens of research data sharing
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The landscape of author guidelines in chemistry in 2022 through the lens of research data sharingMomentum is building across the scholarly research ecosystem internationally to increase the sharing of data along with other research outputs, in particular to make more research data available that are FAIR (Findable, Accessible, Interoperable, Reusable). As the primary method of communicating research results, journals and their author guidelines have a tremendous impact on community behavior. Reviewing practices related to sharing data that appear in author guidelines across a broad range of journals was the subject of a recent study conducted under NFDI4Chem, a national research data infrastructure project in Germany. NFDI4Chem is developing approaches to digitalisation of key steps in chemical research to support scientists in their efforts to collect, store, process, analyze, publish, and re-use research data. A broad range of criteria involving data, metadata and associated articles are considered relative to their potential to impact the FAIR data principles. This review updates and expands on work developed for workshops in CINF during 2017-2019 that focused on sharing chemical structures and characterization data. Further work with scientific journal editors to enhance recommendations on data publication was initiated with an Editors4Chem workshop in 2021, and planning is underway for a second Editors4Chem workshop to be held in the fall of 2023. In this talk we will further present on the results of the author guidelines review: To which extent is the publishing landscape supporting FAIR Data and Open Science practices? In which areas is this support lacking and what might be underlying reasons? How can authors navigate these changes?
File Format
PDF
Languages
English
Media Type
Presentation
Publication Date
2023-11-03
License
CCBY
Size
6.8 MB
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NFDI4Chem's Semantic Data Hub: Central Resource for FAIR Chemistry Metadata and MIChIs
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NFDI4Chem's Semantic Data Hub: Central Resource for FAIR Chemistry Metadata and MIChIsThis poster illustrates the concept of the NFDI4Chem Semantic Data Hub (SDH), a set of existing and planned NFDI4Chem services that will work together to improve the management and integration of FAIR chemistry research data. It was first presented at the NFDI4Chem Consortium Meeting 5.0 in Halle (Saale).
Learning Resource Type
Poster
File Format
PDF
Languages
English
Publication Date
2024-09-16
License
CCBY
Size
3.1 MB
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Keywords
#NFDI4Chem#Chemistry
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