Open Data in Catalysis: From Today's Big Picture to the Future of Small Data

Abstract

Open science and data are yet to make a real breakthrough and research policies will have a critical role in it. The history and general context around open data is hence firstly addressed, including how researchers perceive the existing incentives, leading to recommendations on how to foster data sharing. Subsequently, the focus is on catalysis, with a particular emphasis on benchmarking the data sharing practices against other fields and surveying the type of data currently being shared. The current infrastructure, including data repositories, and standards formats is maped. The striking differences among different disciplines are discussed, serving as a basis to propose specific actions to promote data sharing in catalysis. Short‐term initiatives are needed to boost the amount of openly available data, particularly in heterogeneous catalysis, but a high degree of standardization in data formats will be needed to ensure optimal and automated data mining in the long run. Because of its unique, central role in understanding the catalytic action, kinetic catalytic data is of particular interest. As formats and mining tools are dependant on the type of data, kinetic catalytic data is firstly characterized. Guidelines for a standardized sharing format are proposed, taking into account the small, well‐structured nature of this type of data. To maximize the extraction of information, the low volume of kinetic catalytic data will be compensated by incorporating fundamental knowledge into statistics‐based tools. Whencoupled with knowledge generation tools, i. e. kinetic models, new insights at the active site and mechanism levels will be reached in an ever more automated and powerful way.

Towards automation of operando experiments: A case study in contactless conductivity measurements

“…The digitalization of catalysis is an important, [4] but long-term goal, [2] which is likely to be achieved by iterative development of processes [6] rather than a step change. In the present work, we document our efforts in the digitalization of data obtained from an operando instrument via automation and data processing.…”

“…At the beginning of every measurement, the current quality factor of the TM 210 mode with the sample inserted is recorded under inert conditions, or as specified in the applicable protocol (see Section 2.5), and a scaling ratio Q fac is calculated according to eq. (2).…”

“…However, the importance of smaller-scale efforts intended to boost the amount of openly available data in the short term has also been highlighted. [2] In our previous work, we have proposed a set of best practices in designing catalytic testing protocols, and suggested a minimum characterisation standard of materials, both codified in a Handbook for Catalysis. [6] In this work we discuss the practicalities of applying this Handbook to an operando experiment: a contactless operando measurement of electrical conductivity using the microwave cavity perturbation technique (MCPT).…”

A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts

“…With the term "small data" the authors refer to experimental data on the catalytic action i. e. kinetic data, which are believed to enable new insights at active site and mechanism levels when coupled with knowledge extraction tools. [5] Another challenge is to develop the catalyst taking into account chemical engineering constraints, that is, to integrate catalyst and process development workflows. [1] Both challenges require better interdisciplinary collaboration between mathematical and theoretical sciences as well as experimental chemistry, chemical engineering and materials science.…”

“…Up to today, research data are hardly ever disseminated in the catalysis disciplines. [5] Although computers have become ubiquitous and are perfectly connected, research data are often not computer readable, not transferable between labs and therefore rarely re-used. Conventional means to transport research results, such as textual publications or verbal communication still dominate.…”