New Service: Chemical Database Service Web Databases

Posted on Friday, 29 May 2009

Web access to quality chemical databases covering organic and inorganic structures, spectroscopy, physical chemistry, organic chemistry and in-house utilities.

Structural databases : CSD containing over 470,000 organic and organo-metallic compounds, ICSD over 100,000 inorganic structures, CRYSTMET over 115,000 metals, alloys and intermetallics and CDIF over 237,000 crystal classes and unit cell data. The in-house CrystalWeb interface allows searching of all the above databases plus bibliographic, cell data searching and structure display.

Spectroscopy databases : SPECINFO for structure drawing and NMR peak search and spectra prediction for fragment or substructure. ACD/Labs I-Lab for NMR searching and prediction and property prediction.

Physical Chemistry databases : DETHERM of around 6 million datasets for around 134,000 systems of pure compounds and mixtures, covering about 500 property fields.

Organic Chemistry : SpresiWeb for searching molecules, reactions, references, patents and associated data for 7 million structures. Contains synthesis planning tool.

Other : Available chemicals and screening compound databases constructed in-house for 4 off-the-shelf suppliers and 11 library suppliers.

The CDS is a National Service run by STFC Daresbury Laboratory on behalf of EPSRC. It is for academic users in the UK, for whom it is completely free of charge.

WAYFless URL: If your institutional login provider's IdP has its Shibboleth SSO at:

https://idp.rummidge.ac.uk/shibboleth-idp/SSO

Then the WAYFless URL to use is:

https://idp.rummidge.ac.uk/shibboleth-idp/SSO?target=https%3A%2F%2Fcds.dl.ac.uk%2Fsecure%2Flogin.cgi&shire=https%3A%2F%2Fcds.dl.ac.uk%2FShibboleth.sso%2FSAML%2FPOST&providerId=https%3A%2F%2Fsp.cds.stfc.ac.uk%2Fshibboleth

Registration: Please see http://cds.dl.ac.uk/cds/help/shibboleth.html for joining instructions.