NFDI4Cat: Data infrastructure for digital catalysis research

Jan. 01, 2020 to Dec. 31, 2025

Problem / Task

Catalysis is the interdisciplinary science of accelerating chemical transformations: A catalyst is a substance that accelerates a chemical reaction without itself being consumed. The appropriate catalysts therefore enable chemical reactions to take place with particularly high efficiency and yield. This enables the efficient manufacture of a wide range of products for various industries. Catalysis is therefore one of the key technologies for overcoming major challenges such as a sustainable energy supply or climate change.

In catalysis, data is generated in very different process steps – from synthesis data generated during the catalysis process to reaction data generated when analysing the resulting products. The management of this data is currently mainly organised at institutional or working group level and is based on local conventions. Comprehensive repositories and standards on how data, including metadata, should be stored only exist in rudimentary form. In order to generate the greatest possible added value from catalysis research, a fundamental change is required in catalysis research and catalysis-related sciences such as chemical engineering and process engineering. Bringing together the various disciplines of catalysis with regard to data management is the central challenge.

Solution / Implementation

Against this background, the NFDI4Cat consortium was founded as part of the “National Research Data Infrastructure Initiative” (NFDI). NFDI4Cat (NFDI for Catalysis-Related Sciences) focuses on catalysis research and catalysis-related sciences such as chemical engineering and process engineering.

The mission of NFDI4Cat is to ensure the digital future of catalysis, to drive the transformation of the catalysis fields and to provide an infrastructure for the open and FAIR handling of data. Services such as the supply of software and tools as well as education and training in applied research data management and data science for catalysis will be provided. In addition, the project aims to improve data quality, an integrated data view and an enhanced predictive capability.

In this context, the NFDI4Cat consortium aims to accelerate the transformation towards “digital catalysis research”. This requires the standardisation of concepts, vocabularies and data formats as well as the creation of networked information architectures that enable the storage and exchange of semantically rich data. These data infrastructures are designed to enable the use of modern analytical approaches, particularly with tools based on artificial intelligence.

The NFDI4Cat consortium consists of 16 experienced partners from all areas of catalysis and is coordinated by DECHEMA e.V.. The disciplines of reaction and process engineering are also represented in the consortium. The catalysis and engineering competences are complemented by expertise in the fields of data science and machine learning. Sonja Schimmler, head of the research group at Fraunhofer FOKUS and visiting professor at TU Berlin, is part of the consortium and head of “Data Standards and Quality Assurance” at NFDI4Cat. Fraunhofer FOKUS is particularly responsible for implementing a metaportal that serves as an entry point for scientists.

NFDI: National Research Data Infrastructure

NFDI4Cat is part of the National Research Data Infrastructure (NFDI). There, valuable data sets from science and research are systematically catalogued, networked and rendered usable in a sustainable and qualitative manner for the entire German science system. Up to now, these have mostly been available on a decentralised, project-related or temporary basis. The NFDI is intended to create a permanent digital knowledge repository as an indispensable prerequisite for new research questions, findings and innovations.

NFDI consortia are associations of different institutions within a research field and work together on an interdisciplinary basis to realise the objective. The non-profit organisation National Research Data Infrastructure (NFDI) e.V., based in Karlsruhe, was founded to coordinate the activities involved in establishing a National Research Data Infrastructure. Together, the association and NFDI consortia are shaping the future of research data management in Germany.