New Publication: A Combined Infrared Spectroscopy Database and Analysis Tool

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.

(more…)

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.

On April 26th, the FAIR Data Principles in Physical Sciences in NFDI workshop went into its second round. Making research data FAIR (findable, accessible, interoperable and reusable) is a common challenge in all disciplines of science. The workshop aimed to explore possible common solutions at the hand of practical use cases from the participating consortia.

The process of making data FAIR does not start with uploading in a repository, but needs to be integrated into the whole research process. Accordingly, the second iteration of the FAIR Data Principles workshop focused on use cases and tools to create FAIR workflows from the start. Within 100 minutes, the participants of the workshop experienced captivating introductions and discussions of three different use cases, getting insights to the approaches to FAIR in the different consortia and institutions and even discovering possibilities for cooperation.

 

Highlights:

After an entlightening introduction to the FAIR principles in research by Carolin Rehermann, participants experienced fascinating and interactive presentations of use cases:

• Elena Sacchi and Harry Enke (PUNCH4NFDI): “Curating Data Flows: Leveraging REANA for Reproducible Analyses of Dimensionality Reduction Workflows”
• Sarath Menon (NFDI-MatWerk): “Creating and running automated workflows for material science simulations”
• Oliver Knodel (DAPHNE4NFDI): “Overarching Data Management Ecosystem HELIPORT”

 

Strong participation:

More than 45 participants from all consortia of Physical Sciences in NFDI joined the workshop, engaging in a compelling discussion.

Ressources:

A recording of the workshop is available on Youtube.

You can find the presentation slides of Carolin Rehermann (FAIRmat), Elena Sacchi and Harry Enke (PUNCH4NFDI) on Zenodo, the slides of Sarath Menon (NFDI-MatWerk) are available on Github and the slides of Oliver Knodel (DAPHNE4NFDI) can be found on Heliport.

The FAIR Data Principles workshop organized and supported by Physcial Sciences in NFDI is planned as a biannual event. Stay tuned for further announcement to join us on the journey to implement FAIR in research.

In the age of scientific digitization, ensuring data is Findable, Accessible, Interoperable, and Reusable (FAIR) is crucial for machine-processable data. Ontologies play a vital role in achieving data FAIRness by representing knowledge in a machine-understandable format. Catalysis research data is often complex and diverse, requiring a broad collection of ontologies. While existing ontology portals aid in ontology discovery, they lack deep classification, and quality metrics specific to catalysis research ontologies are absent.

This work from Alexander Behr, Hendrik Borgelt and Prof. Dr. Norbert Kockmann from our partner TU Dortmund proposes a systematic approach for collecting ontology metadata focused on the catalysis research data value chain. Ontologies are classified by subdomains of catalysis research, enabling efficient comparison. A workflow and codebase are provided to represent metadata on GitHub, along with a method to automatically map ontology classes, offering insights into relatedness. The methodology is designed for reusability and can be adapted to other ontology collections or knowledge domains. The ontology metadata and code developed are available in a GitHub repository: https://github.com/nfdi4cat/Ontology-Overview-of-NFDI4Cat.

If the summary has piqued your interest, you can find the paper here.