Wednesday afternoon parallel sessions

Open science: pathways for useful data sharing in catalysis

To share or not to share, that’s the question. Data management is becoming an integral part of research, but such open science practices are still incipient in catalysis. In this session, we will debate what is the status of data sharing in catalysis, the current actions being developed in Europe and the practices of forefront domains that can inspire our own community.    

Format: short lecture (4x10 min) plus round table discussion (40 min)

Moderators: Pedro S. F. Mendes (Lisboa, Portugal), Julianne Titus (Leipzig, Germany)

Pedro Mendes is an assistant professor of Chemical Engineering at Instituto Superior Técnico (Portugal). He enjoys solving chemistry related design problems in a collaborative manner with a strong emphasis on education. His research mainly aims at (i) understanding how catalysts work via mathematical models (catalysis informatics) and (ii) design sustainable processes by combining knowledge of all scales (multi-scale modelling). He has been also actively promoting open data practices in the field of catalysis and training young scientists on FAIR data sharing, being currently the EU Open Science Cloud ambassador for Catalysis.

Juliane Titus is PostDoc in the group of Prof. Roger Gläser at the Institute of Chemical Technology at Universität Leipzig (Germany) where she focuses on projects dealing with CO2 valorization and catalytic upgrading of (biobased) hydrocarbons. Already during her Ph.D. thesis, she focused on projects regarding industrial chemistry. In 2022, she joint NFDI4Cat in which she works on the “RDM school of catalysis” with focus on legal aspects of open science. The dissemination of FAIR and openly published data in catalysis is thereby a main motivation.


Marek Cebecauer (J. Heyrovsky Institute of Physical Chemistry of the Czech Academy of Sciences, Prague, Czech Republic)
“Towards thematic repository for materials sciences and engineering in the Czech Republic”

Marek Cebecauer is a senior scientist at the J. Heyrovsky Institute of Physical Chemistry of the Czech Academy of Sciences. He focuses on understanding how molecular surface nanotopography of immune cells influences immune response to pathogens. This involves intensive use of fluorescence microscopy and spectroscopy with image data processing. His is also Open Science Officer at the Heyrovsky Institute, RDA/EOSC Future Ambassador for Materials Sciences and Sciences and chairs Working Group for this research domain in the Czech EOSC network.
Abstract: Current promotion of open science in the Czech Republic enabled establishment of a thematic repository for the materials sciences and engineering domain. The community builds on existing activities of colleagues from Europe and oversees. How to convert this global experience into a functional, user-oriented data repository will be presented.


Michael Liebau (Universität Leipzig, Germany)
"Open Science @ NFDI4Cat – An Initiative towards open and FAIR data sharing"

Michael Liebau
is currently a PhD student in the group of Prof. Roger Gläser at the Institute of Chemical Technology at Universität Leipzig (Germany). While his original research projects focused on the selective catalytic reduction of nitrogen oxides, he joined the NFDI4Cat in 2021 to promote the development of a FAIR infrastructure for data in catalysis research. His activities are centered on training measures and dissemination of research data management and FAIR principles in catalysis to enable an open and FAIR digital future for catalysis research.

Transparent, well documented research and open sharing of data is crucial for the advancement of science. However, such practises are not yet fully established in catalysis research. The NFDI4Cat was created as a German initiative to advance the development of a FAIR infrastructure for data sharing as well as standards and guidelines for the management of research data in catalysis and the catalysis related science. In this talk, we would like to give you a brief insight into the state of the art of data management in catalysis and the current activities in NFDI4Cat to shape a digital future in catalysis

Jing Tang (University of Helsinki, Finland)
“How to develop FAIRed resources for precision cancer medicine”

Jing Tang is the leader of the Network Pharmacology for Precision Medicine group and an Associate Professor in Medical Bioinformatics at the Faculty of Medicine, University of Helsinki, Finland. He received Ph.D. in statistics from the University of Helsinki. He is an awardee of the prestigious ERC Starting Grant 2016, focusing on computational approaches to predict, understand, and test personalized drug combinations in cancer. He has actively developed open-source systems medicine tools, supported by the EOSC-LIFE project and the European Infrastructure for Translational Medicine (EATRIS).

The challenge to improve treatment efficacy in cancer is to understand unique characteristics of individual patients. Pharmaceutical companies have often had disappointing results in clinical trials, due to the lack of knowledge to predict what makes certain patients respond. Consequently, there is a critical need for reliable drug sensitivity prediction tools that can assist clinicians and pharmaceutical companies in selecting more effective treatment options for cancer patients. We will share experience and lessons learned from the development of drug sensitivity prediction data resources and tools, and highlight the future need for the FAIR use of the research data to improve translational medicine.

Núria López
"Learning Catalysis from data"

Núria López graduated in Chemistry (1999) and got her Ph.D. degree in Theoretical Chemistry at the University of Barcelona, Spain (1995). As a postdoctoral researcher, she joined the Center for Atomic-scale Materials Physics led by Prof. Jens K. Nørskov (Denmark). In 2005 she started her independent career at ICIQ. Her research group focuses on the theoretical research in heterogeneous photo-electro-catalysis. Prof. López has co-authored over 200 scientific publications. In 2010 she was awarded an ERC Starting Grant (2010) and then a ERC Proof-of-concept (2015) by the European Research Council. She was awarded a “Prize for Excellence” by the Real Sociedad Española de Química in 2015. She has collaborated with several industries in Europe to leverage atomistic modelling, participated in 9 EU projects, and served in several committees in the European Union, including the most important supercomputing initiatives in Europe (she is currently Chair of PRACE‘s Steering Committee).

The presentation will address the challenges in the use of data both computational and experimental to address issues in the study of catalytic materials.


Introduction of the SUNERGY initiative
(Prof. Gabriele Centi, ERIC/Univ. Messina; Prof. Bert Weckhuysen, Univ. Utrecht, SUNERGY initiative and Horizon Europe CSA SUNER-C)
  • History of the initiative
  • Presentation of our technological roadmap and Strategic R & I agenda, achievements so far
  • Path forward and large scale R&I instrument opportunities

Round table/panel and interactive discussion with the audience

  • Exact topic/content t.b.d., but less presentation and more interaction
  • Possibly with participation of Pr. Max Fleischer (Siemens Energy) and other SUNERGY industrial partners?
  • Open to audience comments and questions
Open call to supporters to join the initiative
  • How to get involved
  • Opportunities
  • Upcoming events