Which resource has the information I need?

The resources currently provided by the Service span the organic, inorganic and properties chemical landscape.

Physical Science Resource Resource Type Data Source
Crystallographic Resources Organic CSD
CrystalWorks
Inorganic ICSD
CrystalWorks
Other PSDS Resources Properties ACD/I-Lab
DETHERM
ChemSpider (External Resource)
Compound Availability Available Chemicals Directory
SpresiWeb
ChemSpider (External Resource)
Chemical Reactions SpresiWeb

For more information on each service, please see the sections below.

How do I access PSDS resources?

To access the CSD Remote Desktop, please send us a request for a CSD Remote Desktop username and password. This username and password can then be used to access the CSD Remote Desktop from any location.

All other services are accessed via web interfaces, and should automatically be accessible to users on UK academic networks. (When accessing the CSD or CrystalWorks, you will first be asked to accept the relevant terms and conditions of use.) If you encounter a login screen while on your institution’s network, please let us know.

If you require access to web-based services from outside your institution, please go to the registration page to a request a PSDS username and password. The PSDS does not currently support Shibboleth, although this functionality should be made available shortly.

If you are experiencing difficulties accessing PSDS services, please send us an email and we’ll get back to you as soon as possible.

Resources currently available via the PSDS

The Physical Sciences Data-science Service currently offers access to the following resources under a general UK academic licence.

  • ACD/I-Lab

    ACD/I-Lab is an online tool which features predictions and databases of physical-chemical properties and NMR spectral information.

  • The BIOVIA Available Chemicals Directory (ACD)

    ACD is a database of commercially available chemicals that can be searched by structure.

  • 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.

  • 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.

  • 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 currently supported by PSDS

The predessessor service to the PSDS, the Chemical Data Service, provided access to some data services that are no longer linked directly via the PSDS proxy. This is because these services are now freely available to UK Academic users and can be accessed directly without needing to go through PSDS. We provide links to these here for convenience:

  • 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.