The NFDI4Chem Search Service: search and find research data in chemistry in a systematic way

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Are you looking for spectra (NMR, IR, UV/VIS, MS, etc.) of chemical compounds or other data in the context of chemistry and are you tired of searching through different data repositories one by one? Then the central NFDI4Chem Search Service is exactly what you need! Within the framework of the National Research Data Infrastructure for Chemistry (NFDI4Chem), TIB is developing this search service as a central entry point for a comprehensive search in the various chemistry and chemistry-related repositories of the NFDI4Chem federation. In this way, TIB is making an important contribution to the establishment of a FAIR research data infrastructure in chemistry, in particular by improving the findability (F for Findable in FAIR) of data. The discovery service collects metadata from more than 90,000 datasets from the chemistry repositories Chemotion, MassBank, RADAR4Chem, and soon nmrXiv, and indexes them for cross-searching. Regular updates of the index ensure that the search always delivers up-to-date results.

Many repositories already provide datasets of specific measurement methods. For example, MassBank contains data sets of mass spectroscopic measurements. With the NFDI4Chem search, data sets from different measurement methods for a specific chemical compound can now be found across all indexed repositories with just one search query. Various filters then allow the found data sets to be narrowed down according to criteria such as the repository of origin, the measurement method, or the license. With the advanced search, it is also possible to search specifically for molecular structures using chemical structure identifiers such as InChI, InChI Key, or SMILES. The search links to the original datasets in the repositories, which in many cases provide detailed visualization and analysis tools.

View of an exemplary dataset in the NFDI4Chem Search Service
View of an exemplary dataset in the NFDI4Chem Search Service from the Chemotion Repository.

With the integration of chemistry datasets from more generic repositories, the indexed search space will be successively enlarged in further steps. DaRUS of the University of Stuttgart will be the first generic research data repository to be connected.

In addition to the technical connection of chemistry repositories, NFDI4Chem and TIB are working together with IUPAC (International Union of Pure and Applied Chemistry) on the harmonization of the metadata formats used and an extension of metadata standards to include chemistry-specific data elements. In particular, the incorporation of metadata describing chemical compounds, molecular data, and chemical structures will lead to improvements in the user interface with the possibility of implementing a chemical structure search, which allows the drawing of molecular structures as search input.

Have we aroused your interest? Then why not try out the NFDI4Chem Search Service for yourself? The NFDI4Chem Helpdesk ( is always happy to receive questions, suggestions, or ideas for improving the Search Service. We look forward to your feedback!

... leitet das Lab Linked Scientific Knowledge und beschäftigt sich mit Wissens- und Forschungsdaten-Management und der Entwicklung und Anwendung von Ontologien.
Er ist zusammen mit Prof. Christoph Steinbeck, Universität Jena Sprecher des Chemiekonsortiums der NFDI4Chem in der Nationalen Forschungsdaten Infrastruktur.

works as Research associate in the field of research data management (RDM) within the NFDI4Chem project (Task Area 6 - Synergies) at TIB - Leibniz Information Center for Science and Technology in Hannover, Germany.