Recap of the Annual Meeting on Reaction Engineering 2025 in Würzburg

The Researcher’s Toolkit – Mastering RDM with NFDI4Cat at the Annual Meeting on Reaction Engineering 2025 in Würzburg

This year’s Annual Meeting on Reaction Engineering in Würzburg was a great success – and we were right in the middle of it!

Our workshop “The Researcher’s Toolkit – Mastering RDM with NFDI4Cat” demonstrated how practical and impactful modern research data management (RDM) tools can be in catalysis and reaction engineering. The interactive format sparked great interest and lively discussions.

🧰 What was in the toolkit?

• Store and share data FAIRly with Repo4Cat

• Communicate consistently with Voc4Cat

• Organize data effortlessly with Persistent Identifiers (PIDs) and the Meta Portal

• Integrate RDM seamlessly into your daily research – without added burden!

Whether PhD students, project leads or industry partners – everyone working with catalytic data had the chance to enhance their digital skills, strengthen collaborations and future-proof their research.

A highlight of the workshop:
The compact and hands-on presentation of our repository Repo4Cat by Michael Liebau and Volodymyr Kushnarenko, followed by a discussion on how RDM can be integrated into real research workflows.

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On April 29, 2025, the NFDI4Cat community gathered for the 9th and final consortium meeting of the current funding phase. The event provided a rich exchange of project insights, technical developments, and opportunities for future collaboration.

🔗 Full documentation and presentation slides are available in the Repo4Cat.

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Highlights from the Task Areas

🧩 Task Area 1 – Ontology Development & Metadata Standards

Speaker: Norbert Kockmann
Voc4Cat and Reac4Cat continue to evolve, with a strong focus on interoperability and cross-consortium integration. A key challenge remains the alignment of domain-specific ontologies.
🔗 Slides in the repo

🔍 Task Area 2 – Data Standards, Data Collection & Interfaces

Speaker: David Linke
Presented structured data tools (CaRMeN, CaRIn, Adacta), semantic modeling with LinkML, and a newly developed RDM desktop application.
🔗 Slides in the repo

🔬 Task Area 3 – Data Analysis, Quality Management & Re-Use

Speaker: Michael Geske
Showcased ML workflows for catalyst design and their integration into Repo4Cat, including industrial use cases like CarboDiol.
🔗 Slides in the repo

🌐 Task Area 4 – Linked Extensible Infrastructure & Access Management

Speaker: Thomas Bönisch
Repo4Cat, pid4cat, TRIQ, and Meta4Cat are now fully operational. Integration with IAM4NFDI and sustainability measures are progressing.
🔗 Slides in the repo

🎓 Task Area 5 – Dissemination, Outreach & Training

Speaker: Michael Liebau
The RDM School of Catalysis has trained over 350 participants. A whitepaper on Open Data in Catalysis is currently in preparation.
📣 Interested in joining the next edition? Find more info here.
🔗 Slides in the repo

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Tools & Services Spotlight

• Voc4Cat (Nikolaos G. Moustakas): A domain-specific vocabulary system for catalysis research, managed via GitHub. Future enhancements include AI-powered editing assistants.🔗 Slides in the repo

• pid4cat (David Linke): A persistent identifier solution supporting rich metadata and integration with the Handle system and the PID Graph.
  🔗 Slides in the repo

• TRIQ (Taras Petrenko): A semantic metadata creation tool using a user-friendly decision-tree-based interface.
  🔗 Slides in the repo

• Meta4Cat (Sonja Schimmler): A central metadata aggregation and discovery portal built on the TIB PEWI framework, integrating multiple NFDI consortia.
  🔗 Slides in the repo

• Repo4Cat (Volodymyr Kushnarenko): The central repository for catalysis-related research data with integrated services and growing community engagement.
  🔗 Slides in the repo

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Guest Talks & Community Topics

• Base4NFDI (Martin Reinhardt): Showcased how NFDI4Cat can align with shared services like IAM4NFDI, training platforms, and evaluation structures.
  🔗 Slides in the repo

• RDMTraining4NFDI (Mareike Wohltmann): Highlighted the development of modular content, certification models, and community engagement strategies.
  🔗 Slides in the repo

• DCAT-AP-Plus (Hendrik Borgelt): Presented an enhanced metadata schema for experimental context.
  🔗 Slides in the repo

• RDM Teaching Flyer (Stefan Jopp): An introductory guide aimed at students and early career researchers.
  🔗 Slides in the repo

• Carbo-Diol Use Case (Franziska Flecken): Demonstrated RDF modeling and real-world integration of NFDI tools.
  🔗 Slides in the repo

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Thank You for Five Years of Progress!

A sincere thank-you to all contributors for five years of progress, innovation, and collaboration. We look forward to seeing you at the NFDI4Cat Summit on October 22–23 in Frankfurt!

A new paper co-authored by several NFDI4Cat members introduces CaRIn (Catalysis Research with Infrared Spectroscopy) – a browser-based tool for the analysis and comparison of experimental and DFT-based infrared (IR) spectra.

Paper: A Combined Infrared Spectroscopy Database and Analysis Tool
Authors: Paul Jakob Jägerfeld, Hendrik Gossler, Sofia Angeli, Yuemin Wang, Jelena Jelic, Sarah Bernart, Felix Studt, Olaf Deutschmann, among others
Published on: March 20, 2025 in Chemie Ingenieur Technik

The tool is part of the CaRMeN platform and offers:

• Upload and structured management of IR spectra following the FAIR data principles

• Interactive adjustment of peak broadening for better comparability between simulated and experimental data

• Easy visualization and combination of multiple spectra in a single interface

• A growing database of experimental and simulated IR spectra with standardized metadata

CaRIn addresses a common challenge in catalysis research: bridging the gap between idealized DFT simulations and real-world experimental spectra. Thanks to its intuitive interface, researchers can now adjust, compare, and export IR data – directly in the browser and without extra software.

Especially noteworthy: The tool consistently applies the FAIR principles and promotes open and transparent research.

Read the full paper: https://doi.org/10.1002/cite.202400150

Our new white paper, “Enhancing Research Data Management in Chemistry: A Collaborative Approach for Catalysing Innovation in Germany and the Netherlands,” is now available!

The publication is the result of an intensive professional exchange between partners from Germany and the Netherlands and is based on the FAIR4ChemNL workshop, held on 4–5 June 2024 at Utrecht University.

The white paper addresses key challenges in implementing research data management (RDM) in chemistry – spanning technical, cultural, and infrastructural aspects. Despite the increasing importance of data-driven research, a large amount of scientific data is still lost or remains unused. The report clearly shows that sustainable use and reusability of research data is only possible through well-established RDM practices.

The workshop was jointly organized by the Dutch Thematic Digital Competence Centre for the Natural and Engineering Sciences (TDCC-NES), the NWO Fundamentals & Methods of Chemistry community, and our team at NFDI4Cat. Participants included researchers, data experts, and IT specialists from both countries – including representatives from SURF – with the aim of identifying gaps and developing a shared vision for data-driven chemistry.

Based on the workshop discussions, the white paper provides:

An overview of the current RDM landscape in Germany and the Netherlands, specific challenges across the entire research data lifecycle and concrete proposals for joint next steps.

Key focus areas include:

The alignment of (meta)data standards and infrastructures, the joint development of vocabularies and ontologies and the promotion of cross-border knowledge exchange through shared training activities and community events.

 

The white paper is available for download on Zenodo.

If you are interested in collaboration or have any questions, feel free to contact:
irene.bonati@surf.nl or melusine.billig@dechema.de

We thank all contributors for their dedicated collaboration and look forward to the next steps in partnership with our colleagues in the Netherlands!

The Vocabulary Guidelines for NFDI4Cat are now available in the revised Version 2.0.
They offer comprehensive guidance for the development, maintenance, and expansion of controlled vocabularies in the field of catalysis research – a key step toward machine-readable, FAIR data and the creation of domain-specific ontologies.

The guidelines are aimed at anyone who wishes to contribute to the Voc4Cat vocabulary and define standards for terminology, spelling, translations, and semantic relations. The new version was released in February 2025 and is the result of extensive discussions within Task Area 1: Ontology Development and Metadata Standards.

The current guidelines can be downloaded via our Repo4Cat.
More information is available on the Voc4Cat GitHub page.

The 58th Annual Meeting of German Catalysis Scientists in Weimar was a great success – and we were right in the middle of it!

Our workshop “Catalysis Meets Digital Innovation – Exploring Data Spaces with NFDI4Cat” exceeded all expectations: we initially anticipated around 50 participants – in the end, more than 100 attendees joined us! The strong interest and consistently positive feedback clearly showed how relevant and timely our topics are.

One of the highlights of the workshop was the concise and practical presentation of our repository “Repo4Cat” by Michael Liebau and Volodymyr Kushnarenko, who demonstrated its functionalities and benefits in a clear and accessible way.
In addition, Prof. Dr. Stephan A. Schunk and Dr. Mohammad Khatamirad presented three hands-on use cases in their session “Application Cases in Catalysis Research”, which were developed in close collaboration with industry partners. Stephan Schunk particularly emphasized which types of data are needed in industrial research, how they can be found, and why structured data exchange is highly valuable for both science and industry.

The presentation of the repository is available here and provides exciting insights into our current activities.

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We are excited to announce that the NFDI4Cat Central Repository is now live and ready to serve as the cornerstone for data sharing and collaboration within our community.

? Access the repository here: repository.nfdi4cat.org
? Explore the demo repository here: demo-repository.nfdi4cat.org

The central repository will streamline data management, enhance collaboration, and foster innovation by providing a reliable platform to store, share, and access project information.

We invite all members to explore its features and leverage it for their ongoing and future projects. Together, we can drive forward cutting-edge research and development in catalysis.

For questions or feedback, please feel free to reach out to us at info@nfdi4cat.org.

Let’s make the most of this useful resource!

We are proud to announce the recent publication of a pivotal research paper in Catalysis Science & Technology, with key contributions from Annette Trunschke, who will soon be part of NFDI4Cat.

This paper focuses on:

• The implementation of FAIR data principles in catalysis research.
• Using open-source automation tools like EPICS to streamline data acquisition and enable autonomous research.
• A case study on a fully automated test reactor for catalyst testing.

All software and data from this project are available as open access. Read more in the full article here.

Prof. Norbert Kockmann from TU Dortmund leads the development of tools for structuring research data within our consortium. In his interview, he highlights the significance of ontologies and metadata standards in making data more findable, accessible, and reusable. Implementing these standards fosters collaboration between research groups and enhances the quality of scientific data. Prof. Kockmann encourages researchers to embrace these abstract concepts.

Did the brief summary catch your interest? You can find the complete interview here.