International Collaboration: Prof. Jennifer Strunk’s Insights from the Collaboration with Hokkaido University

We are delighted to share the invaluable experiences of Prof. Jennifer Strunk during her collaboration with Prof. Keisuke Takahashi in Japan. Through her partnership with the esteemed Hokkaido University, Prof. Strunk has made a significant contribution to advancing the goals of NFDI4Cat on an international scale. Join us as we explore the enriching outcomes of this fruitful cooperation!

In December 2022, Prof. Jennifer Strunk and Dr. Abdo Hezam Mohsen traveled to Sapporo for one week to interlink the activities in NFDI4Cat with Prof. Keisuke Takahashi, who is one of the leading international experts in the field of “Data Science in Catalysis”.

The aim of the visit was to compare the ontologies and databases developed and to be further developed in NFDI4Cat with the ongoing databases of the Takahashi group, using the example of “halide perovskites” in photocatalytic applications. However, the latter are not thematically broad, as is the goal in NFDI4Cat, but relate very closely to the research topic of heterogeneously catalysed methane activation. The approach in NFDI4Cat can consequently be described as “top down”, whereas here a more “bottom up” approach was followed.

In Japan, the collaboration followed a specific division of labor: Jennifer Strunk worked on ontology development with Dr. Lauren Takahashi, focusing on their expertise. Meanwhile, Abdo Mohsen teamed up with Keisuke Takahashi to handle database work, including data extraction and integration into machine learning. The topic of photocatalysis brought by the German team was novel and introduced fresh perspectives to our Japanese partners.

During the collaboration, a profound understanding of each other’s perspectives was achieved, and the ontology development was effectively visualized. Abdo Mohsen learned the structure of the database, the automated extraction of the data, and he applied it to an Excel spreadsheet he brought with him based on literature data on the photocatalytic activity of halide perovskites. The machine learning itself failed, but this led to the crucial realization that the data reported nowadays in scientific publications are insufficient. There is a lack of negative results, and insufficient detail in the reporting of experimental parameters. Both are important findings to improve the new databases in NFDI4Cat. A publication of the results in a short article (e.g., as a perspective article) is planned.

“The machine learning itself failed, but this led to the crucial realization that the data reported nowadays in scientific publications are insufficient. There is a lack of negative results, and insufficient detail in the reporting of experimental parameters. Both are important findings to improve the new databases in NFDI4Cat.”

– Frau Prof. Jennifer Strunk

Opportunities for specific international exchange are an asset for NFDI4Cat, and the currently advanced development of activities in this area is very positively evaluated. The stay in Japan would not have been possible without the support of NFDI4Cat. Although we developed the suspicion that machine evaluation of literature databases might fail because of the quality of the data itself already before our stay, we were now able to verify it in this collaboration. This laid the foundation to do better in NFDI4Cat. The mutual understanding of scientists in the fields of thermal catalysis (Japan) and photocatalysis (Germany) also helped because the Japanese databases did not include photon-driven processes. The broadening of the knowledge base thus achieved on both sides also advances the field of “data science” as such.

“Automating the Optimization of Catalytic Reaction Mechanism Parameters Using Basin-Hopping: A Proof of Concept”

Written among others by Rinu Chacko, a PhD Researcher from Karlsruhe Institute of Technology (KIT) and Prof. Dr.Olaf Deutschmann, Chair Chemical Technology – Institute for Chemical Technology and Polymer Chemistry (ITCP) at KIT.

The paper is about the global optimization algorithm Basin-Hopping which is used to automate the error-prone and time-consuming task of manually fitting of kinetic parameters for a heterogeneous catalytic system.

Two case studies from heterogeneous catalysis are used to illustrate the applicability of the algorithm to efficiently fine-tune detailed kinetic models.

 

Full paper can be found here.

Next Level of Catalysis Research

The National Research Data Infrastructure (NFDI) initiative and its consortia such as NFDI4Cat aim to create an interdisciplinary network that enables the sustainable handling of research data according to the FAIR principles (Findable, Accessible, Interoperable, Reusable).

Dr. Andreas Förster is executive director of DECHEMA e.V., Frankfurt, Germany, and spokesperson and coordinator of NFDI4Cat. Dr. Sara Espinoza is the NFDI4Cat project coordinator at DECHEMA. With Dr. Vera Koester for ChemistryViews, they talk about the goals and working methods of NFDI4Cat, the benefits it offers researchers in academia and industry, and the transformative impact of FAIR data sharing on catalysis research.

The full interview can be found here.

Physical Sciences in NFDI is a collaboration between the NFDI consortia DAPHNE4NFDI, FAIRmat, MaRDI, NFDIMatWerk, NFDI4Cat, NFDI4Chem and PUNCH4NFDI. We unite experts on a broad spectrum of topics in physics, chemistry, mathematics and informatics. In our talk series we invite leading scientists to showcase good data practices to an international, interdisciplinary audience.

We were very proud to welcome Dr Egon Willighagen for our April lecture.

Egon is Assistant Professor in the Department of Bioinformatics – BiGCaT at Maastricht University. During his presentation at the NFDI Physical Sciences Colloquium on April 13, Egon outlined the future of integrative and collaborative research where knowledge and data flow freely between the parties involved – Open Science.

How can we ensure the sustainability of digital data and software? This question started Egon in this path in Open Science and this presentation. Sustainability allows us to build in the knowledge of the past. If you want to learn more, you can find the video of this impressive presentation and the slides he used below.

Abstract:

Over the past decade, there has been an increased focus on ensuring that the physical sciences produce robust and reusable data that can be accessed by the broader research community.

Open Science outlines a future of inclusive and collaborative research, where knowledge and data flow freely between the parties involved.

FAIR science focuses on making data and knowledge easily discoverable, accessible with open standards, interoperable with community languages and explicit semantics, and reusable according to best professional practices.

This talk is a journey in the open science chemistry world, from open standards like the (nano)InChI, Chemical Markup Language, and Bioschemas, via open source chemistry by the Blue Obelisk movement, and open data via NanoCommons, and eNanoMapper and open knowledge via Wikidata and WikiPathways.s.

A recording of the talk is uploaded on our Youtube channel:

 

The presentation slides can be found here.