At the end of April 2023, the American Journal of Natural Products announced in its editorial that it will require authors to make NMR data public and fairly available as raw data starting in June 2023. The journal specifies that the repository must follow FAIR principles. In addition, the journal recommends four repositories where NMR data can be meaningfully stored.
The journal does not specify which repository the data must be stored in. Nor does it make any broader specifications. Thus, it seems to be important to the journal to give authors as much freedom as possible in choosing repositories. However, the fact that at least the raw data on which a published article is based must be made available FAIR is a clear step towards more FAIRness in scientific discourse.
Trend towards FAIR data
Even though the Journal of Natural Products’ decision is not yet part of the mainstream, a tendency can be identified that has already been scientifically studied. There is a clear trend among publishers toward requirements for FAIRer data publication in scientific publishing.
We are particularly pleased that nmrXiv.org, a repository developed and operated by NFDI4Chem together with the University of Jena and NMRium, is recommended.
Did you know? As of 01.08.2023, the publication of FAIR data, i.e. Findable, Accessible, Interoperable, Reusable, is mandatory for scientists at universities and non-university research institutions that (want to) receive funding from the DFG. This is regulated in the DFG’s “Guidelines for Safeguarding Good Scientific Practice” codex (https://doi.org/10.5281/zenodo.6472827), which already came into force on 01.08.2019 and whose implementation period (after already being extended once) now finally expires on 31.07.2023. In it, “Guideline 13: Establishing public access to research results” formulates that not only research results are to be included in the scientific discourse, but also, among other things, the underlying research data. The explanations also explicitly refer to the FAIR principles.
So what does this mean?
A data management plan (DMP) has long been an integral part of the DFG’s requirements for research proposals. The findings on FAIR data storage formulated in the Code now go beyond this. Narrowly formulated reasons for exceptions (e.g. for patent applications) leave little room for maneuver. Those who do not comply will have to reckon with the loss of funding as of August.
Chemists are therefore well advised to be prepared for this regulation. However, in order to take into account “subject-specific relevant recommendations on standards, methods and infrastructures “, as it says on the DFG website, you also need to know them – and this is not about chemistry, but data storage. ELN, “recognized” repositories, metadata, terminologies, ontologies – anyone who stumbles here should quickly find out.
Help is at hand
The NFDI4Chem consortium offers regular workshops on RDM and DMPs, both online for individual participation and exclusively on-site at your institute. Our extensive Knowledge Base will help you with all questions regarding chemical research data. We are also happy to advise you on the workgroup/institute/department-wide use of the open source ELN software Chemotion. Please contact us!
Wussten Sie es? Ab dem 01.08.2023 ist die Veröffentlichung FAIRer Daten, also Findable, Accessible, Interoperable, Reusable, verpflichtend für Wissenschaftlerinnen und Wissenschaftler an Hochschulen und außerhochschulischen Forschungseinrichtungen, die von der DFG gefördert werden (wollen).
Geregelt ist das im Kodex „Leitlinien zur Sicherung guter wissenschaftlicher Praxis“ der DFG (https://doi.org/10.5281/zenodo.6472827), der bereits am 01.08.2019 in Kraft trat und dessen Umsetzungsfrist (nach bereits einer Verlängerung) nun endgültig am 31.07.2023 abläuft.
Darin formuliert die „Leitlinie 13: Herstellung von öffentlichem Zugang zu Forschungsergebnissen“, dass nicht nur Forschungsergebnisse in den wissenschaftlichen Diskurs einzubringen sind, sondern auch u.a. die zugrunde liegende Forschungsdaten. In den Erläuterungen wird explizit auf die FAIR-Prinzipien verwiesen.
Was heißt das nun?
Ein Datenmanagementplan (DMP) ist bereits seit langem fester Bestandteil der Anforderungen der DFG bei Forschungsanträgen. Darüber gehen die im Kodex formulierten Feststellungen zur FAIRen Datenspeicherung nun hinaus. Eng formulierte Ausnahmegründe (z.B. bei Patentanmeldungen) lassen wenig Spielraum. Wer sich nicht daran hält, muss ab August mit dem Verlust von Förderung rechnen.
Chemikerinnen und Chemiker sind also gut beraten, wenn sie auf diese Regelung vorbereitet sind. Um „fachspezifisch einschlägige Empfehlungen zu Standards, Methoden und Infrastrukturen “ zu berücksichtigen, wie es auf der Webseite der DFG heißt, muss man diese aber auch kennen – und dabei geht es nicht um Chemie, sondern Datenspeicherung. ELN, „anerkannte“ Repositorien, Metadaten, Terminologien, Ontologien – wer hier ins Straucheln kommt, sollte sich schnell informieren.
Das NFDI4Chem-Konsortium bietet regelmäßig Workshops zu RDM und DMPs an, sowohl online für individuelle Teilnahmen, als auch an Ihrem Institut exklusiv vor Ort. Unsere umfangreiche Knowledge Base hilft bei allen Fragen rund um chemische Forschungsdaten weiter. Gerne beraten wir Sie auch zum Arbeitsgruppen-/Instituts-/Fachbereichsweiten Einsatz der Open-Source-ELN-Software Chemotion. Nehmen Sie Kontakt auf!
The conference train continues its journey in 2023. Like last year, the NFDI4Chem-Team visited numerous conferences to present booths and/or posters, held workshops and network to inform the community about current progress and what we can do for chemists.
Some of us have been at the Cambridge Cheminformatics Network Meetings, the Ontology Summit 2023, the Global Women’s Breakfast (an IUPAC initiative), the RDA (Research Data Alliance) Deutschland Tagung 2023, the WorldFAIR IUPAC Webinar Series “What is a chemical”, the DPhG DoktorandInnentagung 2023 in Bonn, the e-Science Tage 2023 in Heidelberg, the Chemiedozententagung 2023 & the DPG Frühjahrstagung (SMuK23) in Dresden, the JungChemikerForum-Frühjahrssymposium in Gießen, the RDA 20th Plenary Meeting in Göteborg, the 44. PPNMR-Tagung (Praktische Probleme der Kernresonanzspektroskopie) in Berlin, and the ACS Spring Meeting 2023 in Indianapolis.
The slides from the workshop on research data management at the Chemiedozententagung in Dresden can be found here.
In the December 2022 software release, the FAIRness of RADAR4Chem was further optimised.
On the one hand, the RADAR metadata schema was updated and thus the possibilities of metadata annotation were further developed. In addition to standards data for individuals (ORCID) and funding organisations (Crossref Funder Registry), the new metadata schema v.9.1 now also supports standards data for organisations (ROR) as well as the Integrated Authority File (Gemeinsame Normdatei, GND).
Furthermore, controlled vocabularies were further expanded (e.g. additional licence types as well as further relations for related resources) and pending adaptations to the current DataCite metadata schema were made.
On the other hand, the source code of RADAR landing pages were enriched with typed links in accordance with the signposting approach. This implemented an important part of the Fair Digital Object (FDO) framework, which aims to improve the interoperability and machine readability/actionability of scientific objects on data repositories, publishing platforms, etc. in a uniform and low-threshold manner.
More information on the software release (v1.15) can be found here.
Besides, RADAR4Chem is now also listed in re3data, the global registry for research data repositories.
Strengthening the InChI for integration of molecular inorganic chemistry
The IUPAC International Chemical Identifier (InChI) is a non-proprietary identifier for chemical substances that enables easier linking of different data collections. The InChI Trust makes it possible to continue further development and maintenance of the InChI standard.
Sonja Herres-Pawlis
Due to the intensive involvement in the development of the new InChI version especially in the field of inorganic chemistry (funded by the VolkswagenStiftung), Sonja Herres-Pawlis has now been appointed to the Board of Directors of the InChI Trust. For the next steps, an InChI workshop on inorganic stereochemistry will be organised in Aachen on May 10 & 11, 2023.
For the second time, we were in the fortunate position of being able to award best practice in the use of FAIR data. FAIR means Findable, Accessible, Interoperable and Reusable,
To promote a culture change towards publishing FAIR data, And what is needed for FAIRness?
and last but not least: Good examples are invaluable to showcase what is already possible today!.
With the FAIR4Chem Award, we therefore honor researchers who conduct research at the highest level and at the same time store one’s data FAIR and thus make it available to the entire community.
Data sets could be submitted from Sept. 15 to Nov. 15, 2022. These were reviewed in a two-stage process using the criteria of the FAIR assessment tool developed by the Australian Research Data Commons infrastructure and then evaluated by a panel of judges.
Lena Daumann about FAIR Data and the award!
The winners
Johanna R. Bruckner: “Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores,” deposited in DaRUS. (DOI: https://doi.org/10.1039/D2ME00107A)
Lena Daumann: “Modular Synthesis of New Pyrroloquinoline Quinone Derivatives,” stored in the Chemotion Repository. (DOI: https://doi.org/10.1055/s-0041-1738426)
The awards were presented on March 23rd at the Spring Symposium of the GDCh JungChemikerForum in Gießen, where Prof. Daumann and Selina Itzigehl (on behalf of Prof. Bruckner) also gave a short talk on the research underlying the dataset.
On May 23 and 24 , the FIZ Karlsruhe’s department for mathematics in Berlin hosted the first in person meeting of the NFDI4Chem TA-PMs (task area project managers). The meeting’s agenda featured a general training on OpenProject as well as discussions on various administrative topics.
For those unfamiliar with the operative structure of NFDI4Chem, the leads of all six task areas have appointed one or two task area project managers (TA-PMs) each. They meet on a regular basis, usually every two weeks via Zoom, to complete various administrative tasks, monitor the project’s progress, share success stories and discuss problems being met.
On May 23 and 24, all seven of them (see list and picture below), met in person at the department for mathematics of the FIZ Karlsruhe in Berlin. The busy agenda started with a 1.5 hour training on OpenProject and continued with topics such as format and documentation of deliverables, the upcoming midterm report and general processes in the consortium such as onboarding or management of the project’s file sharing system.
24 hours later, the TA-PMs left the meeting at the German capital with new tasks in their pockets, personal connections forged and a bottle of authentic Hessian “Ebbelwoi”, kindly provided by John Jolliffe.
On April 28, 2022, members of the NFDI4Chem consortium came together virtually in the morning to reflect on the progress of the project so far. Presentations set around three cross-cutting topics and a session dedicated to additional highlights also allowed for casting an eye into the future of the initiative. Roughly 60 participants from across the consortium were joined by ten members of the initiative’s four advisory boards.
Activities within NFDI4Chem are steadily increasing, resulting in an ever growing output of the consortium. Oliver Koepler, co-speaker of NFDI4Chem, highlighted this nicely in his welcoming remark to the Consoritum Meeting 2.5 on April 28, 2022. His short presentation featured an impressive slide headed “NFDI4Chem in numbers” (see figure 1). A staggering 100.000 messages exchanged on rocketchat and over 100 meetings, workshops, talks etc having taken place since the start of the project, bear witness to the truly communicative nature of the initiative.
Figure 1: NFDI4Chem in numbers.
To better illustrate the interconnectedness of the six task areas in NFDI4Chem, cross-cutting topics formed the backbone to the meeting agenda with contributions from across the consortium. Three sessions titled Metadata4chem, NMR4Chem and BestPractice4Chem featured presentations on the respective areas.
Steffen Neumann from the IPB led the first session. Together with Johannes Hunold, Bhavin Katabathuni and Philip Strömert he followed the flow of metadata in the research data life cycle and discussed models, storage and transport solutions for metadata in chemical research.
To present the work that has gone into FAIRifying data originating from NMR analysis, Johannes Liermann enlisted the help of Steffen Neumann, Nicole Jung, Michael Klix, Philip Strömert and Chandu Nainala. They gave an overview of how NMR data find their way from the lab to repositories and journals.
In the third session on best practices in NFDI4Chem, Nicole Jung with the help of Johannes Liermann and John Jolliffe recapitulated the advantages of ELNs, showcased the NFDI4Chem award and called for a cultural change in how errors are dealt with in academic research.
In the final session on recent highlights, Ulrich Schatzschneider presented TUCAN, a molecular identifier and descriptor that facilitates handling of metal complexes in ELNs. Next, Kerstin Soltau introduced RADAR4Chem a new, generic repository for chemistry data, which the FIZ, partner in NFDI4Chem, recently launched.
The meeting closed with a lively discussion with questions from consortium members as well as from the advisory board.
Researchers in the fields of chemistry and cultural studies now have access to new services for publishing research data. These are based on the established RADAR repository from FIZ Karlsruhe – Leibniz Institute for Information Infrastructure.
As part of its collaboration in NFDI4Chem, FIZ Karlsruhe now offers “RADAR4Chem”, a powerful service for researchers in the field of chemistry to easily publish their research data. RADAR4Chem complements the existing portfolio of subject repositories in chemistry and can be used by researchers free of charge and regardless of their institutional affiliation. It enables the publication of any data type and format, thereby offering various application scenarios. Another new repository called RADAR4Culture similarly addresses the cultural sciences and humanities.
The NFDI aims to build on existing infrastructures and services and make them interoperable. In this context, discipline-specific repositories for the publication and long-term archiving of digital research data are of particular importance for the scientific communities. However, existing offerings do not cover all relevant use cases in scientific practice, as analyses by the NFDI consortia have shown. A generically oriented data repository such as RADAR from FIZ Karlsruhe can help close these gaps.
RADAR is a service designed to meet the needs of researchers and has proven its worth over several years. So far, it has been used primarily by academic institutions for institutional research data management. In keeping with its claim to sustainability, FIZ Karlsruhe is now making RADAR directly accessible to researchers and adapting the service for the two new offerings – RADAR4Chem and RADAR4Culture – to the respective discipline-specific requirements.
Dr. Felix Bach, head of the research data department at FIZ Karlsruhe and co-spokesperson of NFDI4Chem, explains: “RADAR4Chem and RADAR4Culture expand the range of options for FAIR data publication in the disciplines of chemistry and cultural sciences and humanities within the framework of the NFDI. Hereby, we provide scientists with a low-threshold solution that enables them to publish digital data together with descriptive metadata and Digital Object Identifiers (DOI). “
“With NFDI4Chem, we want to initiate a cultural change in research data management in chemistry,” says Christoph Steinbeck, Professor of Analytical Chemistry, Chemical Informatics and Chemometrics at the University of Jena and NFDI4Chem spokesperson. “To do this, we need powerful and reliable tools from renowned partners, such as RADAR4Chem from FIZ-Karlsruhe. With it, a repository is launched that researchers can rely on and that enables the storage of data without major hurdles.”
Prof. York Sure-Vetter, director of the NFDI, also considers the launch of RADAR4Chem and RADAR4Culture an important achievement: “To make data treasures available on a broad scale, research data management is needed that starts with the researchers themselves. The services RADAR4Chem and RADAR4Culture enable academics to share (meta)data with their communities and ensure their reusability. Both data repositories thus are an essential step towards a sustainable research data management and a crucial milestone for NFDI.”
The technical infrastructure for RADAR is operated in Germany and is therefore subject to German law. For RADAR4Chem and RADAR4Culture, a storage quota is provided free of charge by FIZ Karlsruhe and the cooperating data centres at the Karlsruhe Institute of Technology (KIT) and the Technical University (TU) Dresden. This means that researchers who want to make their data available FAIRly do not have to pay any publication or usage fees. Like RADAR, the two new services also enable the publication of any data types and formats and thus allow a wide range of application scenarios.
Researchers from the respective subject communities who would like to use RADAR services can find more information on the websites of FIZ Karlsruhe and the subject consortia NFDI4Chem and NFDI4Culture.
