NFDI for Catalysis-Related Sciences

Die Katalyse ist ein sehr komplexes und interdisziplinares wissenschaftliches Gebiet, das die effiziente Herstellung einer Vielzahl von Produkten fur verschiedene Branchen und in unterschiedlichen Produktionsgrosen ermoglicht. Somit ist die Katalyse eine der Schlusseltechnologien zur Bewaltigung wesentlicher Herausforderungen wie einer nachhaltigen Energieversorgung oder des Klimawandels. Das Datenmanagement in der Katalyse ist derzeit uberwiegend auf institutioneller oder Arbeitsgruppenebene organisiert und basiert auf lokalen Konventionen. Ubergreifende Repositorien und Standards, wie Daten inklusive Metadaten gespeichert werden sollen, existieren nur in rudimentarer Form. Um den hochstmoglichen Mehrwert aus der Katalyseforschung zu generieren, ist ein grundlegender Wandel in der Katalyseforschung und den katalyseverwandten Wissenschaften wie Chemieingenieurwesen und Verfahrenstechnik erforderlich. Die verschiedenen Disziplinen der Katalyse im Hinblick auf das Datenmanagement zusammenzufuhren, ist die zentrale Herausforderung. Aus all diesen Notwendigkeiten heraus wurde im Rahmen der Initiative zur Nationalen Forschungsdateninfrastruktur (NFDI) das NFDI4Cat-Konsortium gegrundet. Als eines von derzeit neun geforderten Konsortien konzentriert sich NFDI4Cat auf die Wissenschaften rund um die Katalyse. Dieser Artikel beschreibt die Motivation der Grundungsmitglieder fur dieses im Oktober 2020 gestartete Konsortium und wie die Ziele in Bezug auf die Fachcommunity, die technische Infrastruktur und insbesondere das Forschungsdatenmanagement erreicht werden sollen. Daruber hinaus eroffnet die dynamische Entwicklung moderner Technologien zur Erfassung, Bereitstellung und zur Analyse groser Datenmengen neue Moglichkeiten fur wissenschaftlichen Fortschritt in den Einzeldisziplinen und insbesondere an deren Nahtstellen.

B-1 Progress Report Part 1 for Publication Process Engineering (403-01) and Technical Chemistry (403-02), due to their critical role in catalytic processes.
• Fostering connections within the NFDI4Cat community and with international communities and other NFDIs.
• Enhancing digital and Research Data Management (RDM) skills.
• Establishing open, well-defined data structures and interdisciplinary metadata standards.
• Facilitating data collaboration among catalysis researchers.
• Providing software and tools for a distributed and hierarchical repository structure based on FAIR data principles.
• Connecting the repository network to national, European, and global research data services.
The NFDI4Cat team comprises 16 expert partners spanning catalysis and data science, highperformance computing, and machine learning.To enhance its structure, NFDI4Cat has introduced an Industry Advisory Board with a twofold mission: validating the relevance and impact of its deliverables for industrial members while strengthening ties with the industrial sector.

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Collection of news, events, and newsletters related to catalysis and its advancements https://nfdi4cat

Unified Data Exchange and Knowledge Structuring
In its pursuit of seamless communication and enhanced machine readability, NFDI4Cat has prioritised the development of common vocabularies, ontologies, and persistent identifiers.
The introduction of the first version of the Vocabulary Guidelines, in tandem with a tool designed for crafting and managing SKOS-vocabularies using Excel and GitHub, sets a standard.NFDI4Cat's ontology collection, a repository highlighting key ontologies pertinent to Catalysis research, equips researchers with a unified linguistic platform and guidance in ontology selection.Additionally, the initiation of a prototype Persistent Identifier server, rooted in handle.net,has bolstered data findability and traceability capabilities.

Empowering the Catalysis Community
NFDI4Cat acknowledges the critical role of effective RDM for the catalysis community.To empower this community, the consortium initiated the development of the RDM School of Catalysis, specifically designed for emerging scientists.This ongoing initiative, enriched by forthcoming educational videos and programming courses, seeks to address the existing RDM knowledge void in the catalysis curriculum.To further inspire and motivate the community, the Data Chemist Award is being introduced in partnership with Chemistry Europe, aiming to recognize and celebrate exceptional work in the domain.Through these endeavours, NFDI4Cat aims to equip the community with the necessary training, tools, and awareness, ensuring that the consortium's work reaches its full potential impact.The multifaceted nature of catalysis demands ongoing refinement of data management tools.

Promoting Research Excellence and Collaboration
Moreover, ensuring tool functionality and user-friendliness is vital.As digital technologies evolve, NFDI4Cat must adapt to remain at the digital catalysis research vanguard.
Collaborative integrations across projects and institutions, and outreach to the broader academic community, are areas requiring continued focus.NFDI4Cat is committed to addressing these challenges, aiming to benefit not just the catalysis community but the broader academic landscape.

NFDI4Cat's commitment
to research excellence was further exemplified by its focus on fostering industry collaboration while safeguarding intellectual property.The consortium developed a comprehensive RDM plan in line with the EU's guiding principle of 'as open as possible, as closed as necessary.'To harmonise open science and digital economy, NFDI4Cat has implemented retention periods to fairly address the concerns of all parties involved. 1In B-1 Progress Report Part 1 for Publication the upcoming second half of the funding period, NFDI4Cat will focus on community accepted reward models.NFDI4Cat is geared towards fostering research-oriented development, ensuring that the research data management prerequisites of diverse specialist communities are met and made accessible to researchers on a national and international scale.The mission, as delineated in the white paper The Digitalization of Catalysis-related Sciences 2 , is to address the distinct needs of these catalysis communities.With permanent members actively engaged in the field, NFDI4Cat ensures that emerging community needs are continually integrated into its core activities.NFDI4Cat has made significant strides in advancing digital research in catalysis related sciences branded as "digital catalysis" -from establishing robust data repositories to fostering educational initiatives.While the consortium has achieved numerous milestones through collaborations, innovation, and a focus on community needs, challenges in interoperability, community acceptance, and technological adaptability remain.

connected community that leverages digital technologies and artificial intelligence for sustainable production of chemicals and
NFDI4Cat Central Repository is a significant step in this direction.At the same time, the NFDI4Cat Meta Portal is being developed as a beacon for metadata access.The introduction of LARAsuite and the establishment of CarMeN and Adacta, open source RDM systems under active development, aim to embody FAIR principles and streamline metadata collection.
SummaryCatalysis-related sciences, an intricate and interdisciplinary field, is pivotal for efficient production across various industries, addressing challenges like sustainable energy and climate change.However, data management in catalysis is fragmented, often localised to institutions or specific working groups.This fragmentation is exacerbated by the diversity within catalysis, encompassing heterogeneous, homogeneous, bio-, electro-, photocatalysis, reaction-, and process engineering.Recognizing the need for a unified approach, the NFDI4Cat consortium was established under the National Research Data Infrastructure (NFDI) initiative in October 2020.The consortium focuses on implementing FAIR principles-Findable, Accessible, Interoperable, and Reusable-in catalysis research data management.NFDI4Cat's mission is to lead the transition from the current state to digital catalysis research to generate the highest possible added value from catalysis research.The consortium's vision is clear: A Lifelong Availability of Catalysis Research Data One of the foundational pillars of this vision is the creation of a shared and comprehensible knowledge base, guaranteeing enduring access to catalysis research data.The establishment B-1 Progress Report Part 1 for Publication of the