Advancing Digital Catalysis Through Automation

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.

A vocabulary for all areas of catalysis initiated in NFDI4Cat. Starting with photocatalysis we add more and more terms from other areas of catalysis and related disciplines like chemical enineering or material science.

With the help of Susanne Arndt from the Leibniz Information Centre for Science and Technology University Library, we have succeeded in publishing this great tool.

You can find it here.

 

In the field of catalysis research, microkinetic modelling is an important tool for understanding surface kinetics and developing efficient catalysts. However, its development traditionally requires expertise, resources and time.

To overcome this challenge, automation is becoming a transformative force. Recent advances in digital tools and software are streamlining the process and accelerating model development and validation. By automating tasks and harnessing computational power, researchers can explore a wider range of catalytic systems efficiently and with fewer errors.

This shift towards automation heralds a new era of catalysis research characterised by accelerated discovery and improved precision. The further development of automation promises to have a profound impact on catalysis research, opening up unprecedented opportunities for innovation and progress.

A KIT team led by our partner Prof. Dr. Olaf Deutschmann, consisting of Rinu Chacko, Dr. Hendrik Gossler and Dr. Sofia Angeli, has published an exciting new paper in ChemCadChem on this topic. The title is “Interconnected Digital Solutions to Accelerate Modeling of the Reaction Kinetics in Catalysis”. You can find the full paper here.

The Werner Siemens Foundation (WSS) has announced a long-term “project of the century” in which a research centre for the development of catalytically driven production processes for a multidimensional circular economy in the chemical industry is to be established. A total of 123 ideas were submitted for the project by researchers from Germany, Austria and Switzerland.

The “catalaix: Catalysis for a circular economy” project was selected for a grant of 100 million Swiss francs over ten years. It aims to enable the efficient recycling of plastic mixtures and the reuse of molecular building blocks in a versatile, flexible circular economy.

The centre, will be led by Professors Regina Palkovits and Jürgen Klankermayer from RWTH Aachen University, will focus on the development of new catalysis processes for the targeted degradation and reuse of products at the end of their life cycle. This initiative is intended to make a significant contribution to the sustainable transformation of the chemical industry and was launched as the Werner Siemens Foundation’s largest project to date.

We are proud to call Regina Palkovits part of our NFDI4Cat team and wish her and Jürgen Klankermayer every success in this exciting and promising project.

If you are interested, please read on here.

© WSS