This page remains available mainly as an historical document
Most or all of the features are no longer available via the CDS/DL
website since provision of the EPSRC UK national Chemical Database
Service has been taken over by the Royal Society of Chemistry from 1st
January 2013.
Some related features may be available via the RSC/CSD portal.
For details of what is currently available on the CDS/DL website and
also links to the RSC/CDS portal follow the link to the CDS/DL Homepage.
The information below was produced before January 2013 and may be
incorrect at the present time.
About the Chemical Database Service
The CDS was a national facility dedicated to the provision of
centralised chemical information for the UK academic community.
It was funded by the Engineering and Physical Sciences Research Council
as one of their Mid Range Facilities.
Please note that Registration and Access to most databases is
currently only available to users within the STFC network domain.
The Current Service
The Service is sited at the Daresbury Laboratory.
Daresbury has excellent computer network access, and the
CDS group is part of the Computational Science and Engineering
Department.
This means experienced support staff (system programmers,
network support etc.) are readily available to the Service.
The specific aim of the Service is to ensure that the growing body of
information from chemical research is conveniently accessible to its
target community.
This is done by providing on-line access to up to date, comprehensive,
high quality chemical databases and ancillary facilities.
It also provides help, advice and training.
Users are supported by three staff including two post-doctoral chemists.
They work as a team and have responsibilities for and expertise in the
various database areas.
The CDS has the benefit of a Management Advisory Panel (CDS MAP).
The roles of the CDS MAP include service policy formulation and
providing an interface to the academic community.
Eligibility
The Service is available to all UK "academics".
A UK Academic is defined as someone employed by, or working at a UK
University.
This includes lecturers, students, post-doc workers, technicians,
librarians, information officers, visiting academics for duration of
the visit etc.
A key point is that no commercial use is made of the Service.
Registration for the Service is straightforward and there is an online
Express Registration system.
Use of the Shibboleth mechanism (in line with access to Web of
Knowledge, MIMAS, JISCmail etc.) has recently been implemented.
There are currently over 6,200 individually registered users.
In addition special short term access is regularly made available for
specific online sessions organised at university sites as part of
their local training schedules.
The Databases
The Service provides access to database covering a wide spectum of
subject areas.
For summary details see below. For you can also click on the
Databases header in the top pulldown menu - this is present on
all CDS webpages.
Structural Information
The CDS offers a comprehensive collection of organic, organo-metallic,
inorganic, metals, alloys, and intermetallic crystal structure data.
The databases comprise the Cambridge Structural Database (including
ConQuest, VISTA, Mercury, Mogul & IsoStar), ICSD, CrystMet and the
NIST Crystal Data File.
They are regularly updated. ICSD is now available via its own Web
interface.
CrystalWeb is a global web interface, which allows search, display and
coordinate output for all the crystallographic datasets. The
CrystalWorks systems provides further enhancement to CrystlWeb.
PeakQuest is a combination of the CMPR/LOGIC Software by Brian Toby
(ANL) and powder diffraction data from the CDS (> 133,000 patterns).
This allows display, manual and auto-indexing, peak fitting and peak
searching involving the pattern database.
Spectroscopy
Spectroscopic facilities on the CDS are provided by the SpecInfo and
I-Lab systems.
The SpecInfo system is produced by Chemical Concepts and allows both
spectrum prediction and searching.
It uses the SpecSurf web browser-based interface, which makes drawing
structures and viewing hit lists straightforward for the user. Its
knowledge base contains
1H,
13C,
15N,
17O,
19F
and
31P
NMR spectra, Mass spectra and IR spectra datasets.
I-Lab is produced by Advanced Chemistry Development, Inc.
It is an online system which provides instant user access to
spectroscopy information, compound name generation and physical
property prediction facilities.
It is available via both client/server and web browser interfaces.
Its spectroscopic coverage in many ways mirrors the NMR data available
via SpecInfo, but its proton NMR prediction capabilities are
particularly impressive.
Thermophysical Data
Thermophysical data facilities on the CDS are provided via the Detherm
database system and the I-Lab package.
Both systems are available via both client/server and web browser
interfaces.
Detherm is produced by DECHEMA eV (the German Society of Chemical
Engineering and Biotechnology), and is also of particular value to the
Chemical Engineering community.
Detherm is one of the world's largest thermophysical property
databases of pure compounds and compound mixtures.
It contains ~5.88 Million data sets for around 127,000 systems (over
26,500 pure substances and 101,300 mixtures) covering more than 500
properties fields.
For instance, in the field of vapour-liquid-equilibrium data, it
contains more than 95% of experimentally data measurements published
worldwide.
The I-Lab package has been mentioned in the Spectroscopy section
above, but it also includes a physical properties component.
It allows you to search its database for
pKa (about 16,000 structures),
LogP (over 18,400 structures), and
Solubility (over 5,000 compounds).
Physical property for input molecules can be predicted for
pKa,
LogP,
LogD,
aqueous solubility,
boiling point/Vapour pressure/Enthalpy of vaporization prediction
adsorption coefficient/Bioconcentration factor, etc.
Organic Chemistry
Until May 2007 the Service was able to provide a wide range of
databases covering the areas of synthetic organic chemistry, chiral
separation, chemical procurement and screening compounds.
These components were withdrawn following a funding decision by an
EPSRC Review Panel in 2006.
This decision presented the Service with a number of challenges, but
efforts have been made to restore some of the key facilities.
We now provide access to the SPRESIweb, a
comprehensive database consisting of chemical structures and reaction
information produced by InfoChem.
We are now also able to provide access to a range of Available
Chemical, Screening Compounds and Building Blocks information using
ChemAxon software.
More recently we restored access to a number of Accelrys databases
(BioCatalysis, Protecting Groups, and Solid Phase Synthesis). This was
after arranging a deal for CDS users to have access to the Accord
Database Explorer desktop system.
Links to Further Details
There is also further material about the current state of the Service.
This includes a comprehensive Powerpoint demonstration.
Benefit to the Community
The quantity and diversity of chemical information has increased
rapidly over the years.
The UK academic user community continues to derive considerable value
from easy access to high quality, comprehensive, centralised chemistry
databases
The benefits include considerable savings in time, effort and cost,
and this has promoted higher productivity and efficiency.
Also new modes of searching have been possible, which would have been
time consuming or impossible using printed literature.
These result in novel leads, which typically indicate new directions
for research projects.
Some Historical Background
A committee was set up in 1992 by the Engineering and Physical
Sciences Research Council (EPSRC) to review the whole issue of
chemical database provision for the UK academic community.
It concluded that there were a number of distinct advantages in
providing a dedicated central facility.
The advantages included cost sharing, ready availability of specialist
information, access to large systems which would be beyond the means
of individual users, support and user training.
The Chemical Database Service at Daresbury Laboratory, which was
already providing access to a range of mainly crystallographic data,
won the tender to provide this service.
It was then able to extend its portfolio to include spectroscopy,
available chemicals and synthetic organic chemistry databases.
A book has been produced covering developments in computerised
chemical information around the end of the twentieth century.
This includes a chapter written about the CDS.
"The United Kingdom Chemical Database Service: CDS", Bob McMeeking &
Dave Fletcher, in Cheminformatics Developments: History, Reviews
and Current Research (Ed. J. H. Noordik), IOS Press, Amsterdam,
Chapter 2, pp 37-67, 2004.
The publishers have released the book "Cheminformatics Developments"
as the first volume of a new journal entitled "Cheminformatics". The
first volume is available online, and can now be accessed via the
link below. A number of the articles (including the one about the CDS)
are available free of charge without subscription.