Databases with Web Interfaces

Traditionally databases were available to users with login access to the CDS server itself or by means of Client/Server software. More recently we have been able to provide an increasing number of systems directly via the CDS web site.

Access to the Databases

Database access, including that via web interfaces, is restricted to registered users. Full details of the Service, including eligibility to register, are available via the top pulldown menu present on all our web pages. There is also a specific service overview page.

To access the data you can login using your CDS username and password. Most people will also be able to use their Institutional username. Registered users should check their login options.

You can link to the databases via the Access Data menu option at the left of the top pulldown menu - this also includes a login portal.

In addition there is a login form on the CDS homepage. We recommend that you bookmark the homepage rather than any individual databases (links may change). You only need to provide your login credentials once per database access sesssion. It is good practice to check-in first via the homepage before accessing the data - you will also see the latest News Items.

The Browser Interfaces

The database systems available via web interfaces are listed in this section. Some systems are also available via alternative access mechanisms. We outline these on a separate access summary page. In addition we provide Flash movies demonstrating use of most of the components of the Service including the individual web applications.

CrystalWeb

CrystalWeb provides access to all of the crystallographic databases hosted by the CDS. These include the Inorganic Crystal Structure Database, the Cambridge Crystallographic Database, CrystMet from Toth Inc., and the Crystal Data Identification File. In addition data from the Southampton Crystallographic Repository is harvested, and we will add further repositories as they become available through the eCrystals Project.

CrystalWeb allows full bibliographic, cell data, formula and atom coordination searching. It uses the open source Jmol Java application to provide 3D display of crystal structures, and coordinate datasets can be downloaded in a variety of formats. Hyperlinks are provided to the on-line literature (where available), giving single click access to electronic sources of the article via the CrossRef system.

Introductory clips showing how to starting and using CrystalWeb are available in the Flash movie collection. There is also an article giving some brief details. For update information see the CrystalWeb News page

ICSD on the Web

The Inorganic Crystal Structure Database is produced by FIZ Karlsruhe and the NIST in cooperation. It includes full crystallagraphic structural data for the full range of inorganic and, more recently, metal systems. The web interface was introduced by Alan Hewat at the Institut Laue-Langevin (ILL), in Grenoble France. It provides a wide range of search and display options. Further details of the ICSD database are available on our site. Data from the ICSD is also included in the CDS CrystalWeb system.

IsoStar

IsoStar is a knowledge base of experimental and theoretical information on non-bonded interactions. It is a component of the Cambridge Crystallogrphic Database System. It was originally available on the CDS solely as an XWindows application. A browser interface is available and we recommend its use. However, you do need to download an associated client application. This is now available for most platforms.

For further details (including how to download the client) see the CDS IsoStar page.

SpecSurf

SpecSurf is a Java based application for Spectral searching, spectral prediction and structure elucidation. SpecSurf provides access to the SpecInfo database system developed by Chemical Concepts.

ACD/Labs I-Lab System

The Advanced Chemistry Development I-Lab system is an Internet-based service that allows you to get instant access to spectroscopy information, compound name generation and property prediction programs. It is available via the ChemSketch client/server software as well as the web interface. Further details are available via the CDS I-Lab page.

Detherm on the Web

The Detherm database system is produced by Dechem e.V. It contains one of the world's largest collections of thermophysical property data for both pure compounds and compound mixtures. There are around 6 million data sets, comprising around 127,000 systems (over 26,500 pure substances and around 101,300 mixtures) covering more than 500 properties fields.

Detherm is also available to CDS users via a client/server interface. Detherm on the Web gives access to the full range range of Detherm data, but the client/server provides more extensive functionality. Further details are available via the CDS Detherm page.

The SPRESIweb System

The SPRESI system is made available by InfoChem GmbH and includes the world's 3rd largest molecule and reaction database collection. It containing over 7.0 million structures, 3.9 million reactions and also includes over 31.7 million pieces of additional information such as chemical and physical properties, reaction conditions and keywords abstracted from the primary literature.

InfoChem hold the rights to the data and the CDS implementation provides a direct link through to their server, which holds all the latest updates. Further details are available via the CDS SPRESI page.

Available Chemicals & Screening Compounds

Both these databases are made available using the JChem software produced by ChemAxon. The Available Chemicals database consist of 4 main suppliers containing 172,300 entries with up-to-date pricing. The Screening Compounds database contains compounds from 11 suppliers amounting to over 2.3 Million entries. Both databases are maintained and updated by the CDS.

Further Information

You can discover further details on the databases, training material and other aspects of the Service via the top Pulldown Menu. For details about data updates and software developments follow the "News" heading. Current News Items are posted on our homepage.