Physical Sciences Data-Science Service (PSDS)

The Physical Sciences Data-Science Service (PSDS), the successor to the Chemical Database Service (CDS), is now available to use. Please register (see 'Access' below) for off campus access. If you experience any issues with the new PSDS site, please report them to

The Physical Sciences Data-Science Service (PSDS) is an EPSRC-funded National Research Facility provided by the University of Southampton, and Science and Technology Facilities Council. It provides a common access point to data resources within the physical sciences, including chemistry, crystallography, materials and related fields. It is available to all staff, students and other members of UK academic institutions. The PSDS is a successor to the Chemical Database Service (CDS), which was provided by The Royal Society of Chemistry.

Resources currently available via the PSDS:

Database Information
ACD/I-Lab ACD/I-Lab is an online tool which features predictions and databases of physical-chemical properties and NMR spectral information.
Available Chemicals Directory (ACD) ACD is a database of commercially available chemicals that can be searched by structure.
CrystalWorks CrystalWorks is developed by the Science and Technology Facilities Council (STFC) at Daresbury, and provides access to the wide range of crystallographic structural data made available by the Physical Science Data-science Service.
Cambridge Structural Database (CSD) The Cambridge Structural Database (CSD) is a collection of over 600,000 small-molecule organic and organometallic crystal structures that can be visualised and downloaded.
DETHERM DETHERM is one of the world’s largest thermophysical databases.
Inorganic Crystal Structure Database (ICSD) The Inorganic Crystal Structure Database (ICSD) is a database provided by FIZ Karlsruhe GmbH.
SPRESIweb SPRESIweb is a selective chemical synthesis and reaction database that allows users to search across molecules and reactions, extracted from papers and patents.

Data Services not supported by PSDS

The predecessor service to the PSDS, the Chemical Database Service, provided access to some data services that are now freely available for UK Academic users to access directly. These are:

  • Chemicalize - Chemicalize is a public web resource which identifies chemical structures in webpages and other text using ChemAxon's Name to Structure parsing. To access Chemicalize, you will need to register with the Chemicalize service.
  • ChemSpider - Chemspider is a free chemical structure database providing access (as of June 2019) to over 73 million structures, properties and associated information from more than 400 data sources.


On campus, you can access the Physical Sciences Data-Science Service directly from this page. For off campus access, you need to register for a PSDS username and password. Please use your University of Sheffield email address when completing the PSDS registration form.


If you experience any difficulties in using this eResource please call the Library Help Service on extension 27200 or email