CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE The Current Service is Well Regarded The CDS has a long and distinguished track record and does continue to be very highly regarded by review panels and community. In the Individual Grant Reviews for the previous two 3 year grant cycles it received the overall rating of "Outstanding" Most achievements have only been possible in the context of a central service run by established, knowledgeable and well motivated personnel. The CDS is internationally well regarded and has given UK scientists and edge over international competitors. Downside is the very real advantages of convenient access to its wide range of high quality data is often taken for granted by our local community.

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE The Current Service has Grown The CDS currently has over 4,300 registered users - users are assigned unique usernames but sharing inevitably occurs to a degree. The amount of data also continues to grow. Usage in all aspects has continued over the years:- The number of active users has increased. The number of individual search sessions has increased. The evidence is that each user search session is more intense. There has been a planned programme of hardware enhancements. Search times continue to fall despite substantial growth for all databases. Service availability is essentially 24/7 - with no queue for resources. The CDS is able to grant all eligible users access to the full range of Service facilities, with no rationing of user access.

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE The CDS has a Broad User Base The pattern of CDS usage by subject area has changed with time. Use by structural and material scientists has had a healthy increase over recent years. There has been a dramatic relative increase of Chemical Engineering users during the last year which is directly related to the availability of the DETHERM system - from a low initial base with a time lag in take up. There is clear evidence of interest and take up by the biosciences community. This stems from recent targeted publicity efforts. Increased future growth is set for the future - again with a probable time lag.

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE The CDS has added Extra Features The DETHERM thermophysical database system is a recognised success story. It should be recognised that it took much effort by CDS personnel to organise a favourable deal, establish a user community and successfully argue the case for funding against initial resistance. The CrystalWeb system adds value by bringing together disparate crystallographic database components. Global searching of all the major databases brings real advantages - e.g. "reduced" cell searching an essential preliminary in the structure determination process. It now includes powerful output facilities in a vast ranges of formats for molecular modellers, etc. It is being actively enhanced with improved display, user data input, and the ability to select specific moieties for output.

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE The CDS has added Extra Features The current Service provides spectroscopic database systems. The SpecInfo system has spectroscopic (NMR, IR and MS spectra) search and structure elucidation facilities - in various guises it has been part of the Service for over 10 years. We are currently trialling the ACD/Labs I-Lab system which has the potential to complement and (possibly) supersede SpecInfo. I-Lab provided the full range of NMR ( 1 H, 13 C and heteroatom) search and predictions - plus physical properties prediction and naming facilities Have had enthusiastic feedback from academics about the predictions it generates. Longer term support for a central I-Lab server (as we are providing in the trial) would provide the most convenient and cost effective solution for the community in the long term.

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE The CDS and E-Science The Service has already been actively involved in projects using E-science technology. Work has been started on linking separate database components already part of the Service to produce an integrated molecular structural and properties search environment. At the same time a project has been planned including IBM and other commercial partners to exploit ideas involving new QSAR concepts - JISC and DTI funding proposal were submitted. This said - we do not believe that E-science, at its current stage of development, can provide universal access to reliable, validated data in the chemistry subject area

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE The CDS and E-Science E-Science is clearly an active area and CDS is well placed for future involvement An active E-science department has been established by the CCLRC at DL. The CDS is a founder member of the CrystalGrid (GRID technology in curating collected crystallographic datasets). The CDS has a potential central role in future models for the holding and disseminating data collected by the other EPSRC National Services. We see distributed data and information nodes using GRID technology as the inevitable future norm. In the interim, we believe, this can only be achieved with the involvement of a major central focus - a facility such as the CDS is ideally placed to serve this function. It will probable require resorting, in the first instance, to using proven commercial software systems.