Ontologies4Cat: investigating the landscape of ontologies for catalysis research data management

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

The ADCR 23, held on 2nd and 3rd November 2023, showcased a dynamic and innovative atmosphere with the introduction of the Flash Pitch Forum. This forum is a vibrant platform designed for participants to succinctly showcase their innovative tools and services in a 10-minute pitch, emphasizing interdisciplinary applications and potential impacts on Research Data Management (RDM) followed by a brief Q&A session. It is also an opportunity to elevate the visibility of participants’ work, engage with peers, and explore collaborative possibilities within other NFDI communities and even fellow international organizations.

 

Unveiling Cutting-edge Technologies

The forum witnessed the unveiling of several advanced technologies that have the potential to revolutionize the field of RDM in different areas such as business, economics, and catalysis. Data management tools such as Berd Data Portal, NOMAD, Adacta and LARAsuite were introduced by presenters from different research areas. We are looking forward to a closer collaboration and more exchange with all researchers from various fields working on RDM-related topics and our international fellows. 

 

Collaboration and Networking Opportunities

The Flash Pitch Forum not only provided a platform for the rapid dissemination of tools and services about increasing the speed of data collection, having more metadata details about a certain topic and having a better opportunity for analyzing and interpreting the data, but also fostered collaboration and networking among participants. Researchers, industry professionals, and investors engaged in meaningful discussions, exploring potential partnerships and collaborations to further develop and implement the presented technologies.

 

Industry Impact and Future Prospects

The innovations showcased during the Flash Pitch Forum have the capacity to significantly influence various industries beyond just catalysis. As the catalysis community continues to embrace these cutting-edge solutions, the ADCR reaffirms its commitment to driving progress in the field and providing a dynamic platform for the exchange of ideas.

 

Some examples of Flash Pitch talk videos can be found in our Youtube Channel:

Flash Pitch Forum 2023 – YouTube

The Annual Meeting of the NFDI4Cat (ADCR 23) was accompanied on 2nd and 3rd Nov with a dynamic and engaging poster session, bringing together researchers and experts from across our catalysis community. 

 

Event Overview: The poster session, a pivotal part of the annual gathering, showcased a diverse array of research projects, methodologies, and breakthroughs in Research Data Management (RDM) within the catalysis community. Researchers presented their work on topics ranging from development of RDM tools such as Adacta, RDM4Lab, Galaxy, documentation of research metadata within a semantic framework until ontology and metadata developments. 

 

Highlights: 

• Innovative Research: Attendees were treated to a display of cutting-edge research, reflecting the vibrant and dynamic nature of the RDM topic. Within the concept of FAIR (Findable, Accessible, Reusable and Interoperable) data, the posters covered a wide spectrum of Research Data Management-related advancements. 

 

• Networking and Collaboration: The poster session served as a hub for networking, providing a platform for researchers to connect, exchange ideas, and explore potential collaborations. The atmosphere was charged with enthusiasm as participants engaged in discussions, sharing insights and fostering future partnerships. 

 

• Diverse Perspectives: The event celebrated the diversity of research within NFDI4Cat, with contributions from both early-career researchers and established experts. This inclusivity contributed to a rich and multifaceted dialogue about the current state and future directions of RDM within the catalysis community. 

 

Looking Ahead: As the ADCR 23 concludes, the catalysis community is energized and optimistic about the future. The success of the poster session underscores the commitment of NFDI4Cat to promote collaboration and facilitate the sharing of RDM-related topics which is going to change the future of Research Data Management. . 

 

Some examples of event posters could be found at:

• PIDs in the Field of Catalysis – What can NFDI4Cat offer? (zenodo.org)
• voc4cat – A SKOS vocabulary for the catalysis disciplines. From proof of concept to a reliable service. (zenodo.org)
• Publishing reproducible results supported by FAIR data (zenodo.org)
• Extending a Ontological Metadata Framework for Catalysis-related Data (zenodo.org)
• The ROCK-IT project (zenodo.org)
• RDM4Lab: A Research Data Management Tool for Laboratory Praktikum Courses (zenodo.org)
• Current Progress & Challenges in Building Research Data Management System for Catalysis-Related Sciences (zenodo.org)

NFDI4Cat and Chemistry Europe are proud to announce Dr. Mark Doerr as the winner of the Digital Chemist Award 2023. Jointly presented by NFDI4Cat and Chemistry Europe, this award underlines the importance of the FAIR principles – Findability, Accessibility, Interoperability, and Reusability – in scientific research.

 

Dr. Mark Dörr: The Winner’s Profile

A biochemist and programmer by profession, Dr. Doerr works at the University of Greifswald’s Department of Biotechnology & Enzyme Catalysis, in the group of Prof. Dr. Uwe T. Bornscheuer. His focus is on deep, mechanistic understanding of biocatalysts, which can also be tailored for industrial applications. The award, presented during the Annual Digital Catalysis-Related Sciences Conference 2023 (ADCR 2023) in Frankfurt am Main, Germany, celebrates his innovative work on LARAsuite.

 

“Special thanks to my wife and family for their unwavering support and to Stefan Born, Stefan Maak, Prof. Dr. Uwe T. Bornscheuer, the KIWI-bioblab and the NFDI4Cat TA1-3 teams for their invaluable support, as well as to the brilliant developers behind the tools that form the backbone of LARAsuite, your contributions have been instrumental in my journey.”  – Dr. Mark Doerr

 

LARAsuite: A Revolutionary Tool in Digital Chemistry

Dr. Doerr’s award-winning innovation, LARAsuite, is a comprehensive assembly of applications, databases, open communication protocols and tools aimed at enhancing and simplifying scientific research. It’s not just another Electronic Lab Notebook (ELN); it’s a next-generation, modular platform designed to cover all aspects of laboratory work, dramatically reducing the burden of manual documentation. LARAsuite excels in automated handling of large datasets, with a focus on Design-of-Experiments, AI, and machine learning applications. LARAsuite stands out as a comprehensive publicly accessible toolkit for the scientific community, aiming at scientists who can focus on their creative and explorative work, not on documentation.

 

Key Features of LARAsuite

1. Modularity and Versatility: It encompasses a range of modules that represent various aspects of scientific work. It seamlessly merges the modularity of the open-source software Django with the concepts of the linked data/semantic web realm. As a result, data from LARASuite automatically build knowledge graphs, a feature not commonly found in other ELNs.
2. Uniform Framework: LARAsuite aims to encapsulate all laboratory work steps within a standardised framework, using open communication protocols and data formats like SiLA2, JSON-LD (SciDat) and AnIML.
3. Integration with Robotic Platforms: Its ability to integrate with robotic platforms for high-throughput catalyst development is a testament to its advanced capabilities in managing control and data in complex, modern automated laboratory environments.
4. Education and Outreach: Dr. Doerr extends his expertise through his YouTube channel, educating users on the effective utilisation of LARAsuite.

 

About the Digital Chemist Award

The NFDI4Cat – Digital Chemist Award is not just an accolade; it’s a mission to empower scientists in chemistry, catalysis, and materials science. It underscores the importance of understanding and implementing the FAIR principles – Findability, Accessibility, Interoperability, and Reusability – in research. This initiative by NFDI4Cat and Chemistry Europe rewards scientists who have pioneered these principles with a cash prize, awarded by hte GmbH and BASF SE, and promoting their groundbreaking work.

The announcement of Dr. Doerr’s accomplishment was a highlight of the ADCR 2023, held at DECHEMA House in Frankfurt am Main. Here, the scientific community celebrated the intersection of digital innovation and catalysis research.

The presentation ceremony saw Dr. Katrin Friese from BASF SE and Prof. Stephan Schunk from hte GmbH joining hands with representatives from Chemistry Europe – Dr. Charlotte Gers-Panther and Dr. Sandra Gonzales Gallardo, along with NFDI4Cat’s spokesperson Andreas Förster, in honouring Dr. Doerr’s groundbreaking work.

 

Next Steps

Chemistry Europe has invited Dr. Doerr to write a “Perspective” article for ChemCatChem, presenting his innovative tool. Additionally, Dr. Doerr will be featured in a virtual symposium for Chemistry Europe, further raising awareness of the importance of the FAIR principles, Research Data Management (RDM), and data sharing in the field. The date will be announced soon….

 

Dr. Mark Doerr’s achievement in developing LARAsuite is a significant milestone in the realm of digital chemistry. It is intended to inspire the community to contribute and extend this framework for a next generation of science. His work exemplifies the essence of the Digital Chemist Award, advancing the application of the FAIR principles in a practical, innovative, and accessible manner. His contribution is not just a tool for today’s scientists but a foundation for the future of digital catalysis and catalysis-related sciences.