Compound and spectra deposition into ChemSpider

Our data deposition service is now live, representing part of our commitment in hosting the EPSRC National Chemical Database Service. Details are given below – we will add to this post to build up an FAQ.

What it is

The data deposition service allows researchers to upload research data in the form of chemical structures and associated experimental spectra, link them to relevant publications, and receive DOIs for these depositions to cite them elsewhere. While the community’s preferred use cases are yet to be determined, the initial focus is on raw spectral data to provide greater value to researchers and readers than traditional electronic supplementary information files.

How to access it and what it does

It’s available through the ChemSpider link on the NCDS site, which now gives the option to either search ChemSpider or deposit data (https://deposit.chemspider.com)

The workflow for a user is to:

  • Login with an ORCID to validate their identity
  • Submit a mol file, which is checked by our Chemical Validation and Standardisation Platform (CVSP) flagging any errors or warnings
  • Upload spectral data (raw data is preferred, with the ideal format being a zip folder containing all of the original files from the instrument), and any associated publication DOIs
  • Click through to approve publication under a CC0 licence
  • Publish to ChemSpider, generating a landing page containing the structure, submitter details and links to spectra and related publications
  • Metadata is deposited with DataCite to register DOIs for the compound and any spectra, and includes related publication DOIs

Integration with ChemSpider

Any structure that is not already found in ChemSpider will be deposited when it is added to the repository. There is potential to strengthen these links with ChemSpider in the future, by exposing data from the repository directly on ChemSpider records or by expanding the new deposition route for other uses.

What’s next

We know there are a lot of features that could be added, but we are keen to get this initial version out and then build on it via user feedback. We see the ability to deposit research data more directly into ChemSpider as an important building block for the future.

Who to contact

Please contact cds@rsc.org if you have any questions or feedback.

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