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description: "Oliver Koepler"
title: "NFDI4Chem's Semantic Data Hub: One-stop Shop for FAIR Chemistry Metadata and MIChIs"
title: "NFDI4Chem's Semantic Data Hub: Central Resource for FAIR Chemistry Metadata and MIChIs"

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# NFDI4Chem's Semantic Data Hub: One-stop Shop for FAIR Chemistry Metadata and MIChIs
# NFDI4Chem's Semantic Data Hub: Central Resource for FAIR Chemistry Metadata and MIChIs

#### Oliver Koepler<sup>1</sup>, Philip Strömert<sup>1</sup>, Johannes Hunold<sup>1</sup>, Bhavin Katabathuni<sup>1</sup>, Pooya Oladazimi<sup>1</sup>, Tillmann G. Fischer<sup>2</sup>, Steffen Neumann<sup>3</sup>

Expand All @@ -20,7 +20,9 @@ title: "NFDI4Chem's Semantic Data Hub: One-stop Shop for FAIR Chemistry Metadata

The NFDI4Chem Semantic Data Hub (SDH) comprises a suite of existing and planned NFDI4Chem services that work synergistically to enhance the management and integration of FAIR chemistry research data. Electronic lab notebooks (ELNs), like Chemotion, facilitate the initial generation of data, allowing scientists to document their experiments in a structured digital format. This data, along with associated metadata, is subsequently uploaded to data repositories, such as Chemotion Repository, RADAR4Chem or nmrXiv, which provide secure storage solutions for long-term access and sharing. Both services utilize the Terminology Service (TS) to annotate data with standardized concepts from a curated collection of relevant chemistry-specific terminologies, such as ChEBI for identifying chemical entities or CHMO for identifying the analytical methods. Semantic engineers and domain experts use the TS to search, browse, develop, and curate these terminologies, ensuring that they adhere to established standards and best practices that enhance interoperability across diverse datasets. The Search Service aggregates the metadata from the data repositories, creating a comprehensive index that acts as a single point of access for both human and machine users. It thus enables efficient discovery of relevant datasets and provides easy data access by linking to the hosting repositories.


To establish the SDH in the next funding phase, we plan to develop a Metadata Schema Service (MSS) and Knowledge Graph (KG). The MSS will enable domain experts, assisted by semantic engineers, to formalize MIChI profiles into terminology-mapped metadata schemas that provide a consistent framework for FAIR and semantic-rich data annotation. It will also support schema crosswalks and metadata transformations, allowing users to convert metadata from one schema representation to another. This functionality will be essential for harmonizing metadata within the Search Service, serving it in different standard export formats and thus using it to integrate diverse datasets. Furthermore, the MSS is needed to build the NFDI4Chem KG as an alternative representation of the metadata indexed in the Search Service. By representing the relationships and semantics of the data in a graph structure, the KG will enhance the ability to explore connections and patterns within the chemistry research landscape. This KG will also facilitate advanced and federated querying as well as data integration tasks, allowing users to perform complex analyses and derive deeper insights from the data.


In summary, the NFDI4Chem Semantic Data Hub represents a significant advancement in achieving FAIR chemistry data by leveraging the interplay among its services and the diverse user roles involved. This collaborative approach effectively addresses the challenges of data integration and knowledge management, empowering researchers to fully harness the potential of chemistry research data. By creating a cohesive ecosystem that connects data producers, domain experts, semantic engineers, and end-users, the SDH not only enhances data discoverability but also promotes a culture of open science and collaboration within the chemistry community.

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