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Choose a Repository

The NFDI4Chem aims to support researchers in collecting, storing, processing, analysing, publishing, and reusing research data. Based on the NFDI4Chem Community Survey, a list of the most common data types and formats of the community has been compiled to suggests suitable trusted chemistry-friendly repositories.

This decision tree will guide users to quickly select a suitable repository for publishing their research data. Click on the repositories to learn more!

What type of data do you have?intermolecular andsupramolecularinteractions ofmolecular systemsSupraBankenzyme kinetics dataSTRENDADBmultidisciplinaryRADAR4ChemsimulationsNOMADcrystal structures ofmolecular organic andmolecular inorganiccompoundsCSDinorganic crystalstructuresICSDmolecules and theirproperties,identification, reactionsand experimentalinvestigationsnuclear magneticresonance (NMR)ChemotionRepositorynmrXivmass spectrometryreference spectraMassBank EU

Choosing the most appropriate repository can make data easier to find and cite. Field-specific repositories should be the first choice as these repositories enhance the FAIRness of specific types of chemistry data on behalf of the submitters. To retain the same level of FAIRness, data publishing in generic, multidisciplinary repositories requires manual, time-consuming and labour-intensive FAIRification.

Based on the criteria chosen by Task Area 3, NFDI4Chem also offers recommendations with essential information on chemistry-friendly repositories that are suitable and trustworthy, as outlined in the following lists.

Core Repositories

  • Chemotion Repository
    Field-specific sample and reaction-centric repository including analysis data such as NMR, UV-VIS, IR, and MS data.
  • MassBank EU*
    Field-specific ecosystem of databases and tools for mass spectrometry reference spectra.
  • nmrXiv
    Field-specific repository for NMR data.
  • RADAR4Chem
    Generic, multidisciplinary repository that offers a free and reliable home for all chemical research data that do not fulfil the specifications of field-specific repositories.
    Field-specific repository for enzymology data, which incorporates the STRENDA Guidelines for reporting enzymology data.
    Field-specific repository for intermolecular interactions data.

*Resource which does not accept direct submission of MS data in vendor or mzML format, but data in MassBank format, see RMassBank.

Associated repositories

  • Cambridge Structural Database*
    Field-specific repository for x-ray diffraction data of molecules generally containing at least carbon and hydrogen, operated by the Cambridge Crystallographic Data Centre (CCDC).
  • Inorganic Crystal Structure Database*
    Field-specific repository for x-ray diffraction data of inorganic compounds, elements, minerals, intermetallic phases and ionic solids, operated by FIZ Karlsruhe.
  • Joint CCDC/FIZ Access Structures Service
    Service that provides open access to the CSD Structure Depot, but not to all CSD data.

*Resource for which a license agreement is required.

Further Repositories

    Field-specific repository for computational materials science data.
  • ioChem-BD
    Field-specific repository for computational chemistry data.
  • RADAR*
    Generic, multidisciplinary repository for all types of chemical research data that do not meet the specifications of any field-specific repository.
  • Zenodo
    Generic repository developed under the European OpenAIRE program, operated by CERN.
    Generic repository operated by a pan-european network consisting of more than 25 research organisations, data and computing centers.

*Resource for which a license agreement is required.

Currently under Development within NFDI4Chem

  • VibSpecDB
    Filed-specific repository for IR and Raman data.

We published an analysis of the landscape of repositories for chemistry research data in re3data and criteria for chemistry repositories on Zenodo. These lists will be continuously updated with further recommendations on trusted and chemistry-friendly repositories.


Further details of the repositories listed above can be found on the sub-pages of this page via the navigation pane on the left

Main authors: ORCID:0000-0001-7696-7662, ORCID:0000-0003-4480-8661 and ORCID:0000-0002-5035-7978

This page is licensed under a Creative Commons Universal (CC0 1.0) Public Domain Dedication International License to allow for reuse of these lists.

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