Providing evaluated kinetic data on the web since 1999.
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Research Projects
The IUPAC subcommittee website team of Dr Glenn Carver with Dr Hannah Barjat are, and have been, involved in a number of projects concerning the use and exploitation of the evaluated data provided by the IUPAC subcommittee for kinetic data evaluation. In particular, we work closely with the Master Chemical Mechanism (MCM) website team at the University of Leeds. This page provides details of current and past projects. We are always interested to hear from others interested in working with us.
For more details please contact: Glenn.Carver@atm.ch.cam.ac.uk.
Integrating model chemical mechanisms with kinetic databases
This is a NERC technology award (PI: Glenn Carver) funded for 1yr from January 2010. This project aims to develop the CML/MathML approach developed in the KT award (below) for describing the IUPAC (and MCM) kinetic data into a form suitable for use in describing the chemical mechanism in atmospheric chemistry models. This initial funding will allow Cambridge to develop a proof-of-concept facility with novel techniques and tools to allow kinetic databases and model mechanisms to interface with each other. This will provide the user with a means of checking the kinetic data is current and reaction kinetics are accurate.
This project will develop a concise XML schema consistent with the IUPAC/MCM schema and prototype software to allow a model chemical mechanism to be uploaded, analyzed and updated. This will be to the benefit of the UK and international modelling community and we will make this software and techniques freely available on this website.
MCM - IUPAC integration
In 2006, NERC funded a 2-yr knowledge transfer project between the Universities of Cambridge and Leeds with the British Atmospheric Data Centre (BADC) and the UK Met Office, to improve the integration and collaboration between the IUPAC Subcommittee for Gas Kinetic Data Evaluation and the Master Chemical Mechanism. The rationale of this project was to facilitate the creation of a common interactive tool for the atmospheric chemistry community through the integration and further development of the MCM and IUPAC databases/websites.
Central to this was the creation and adoption of a XML based approach to describing the IUPAC datasheets and associated kinetic information, coupled with the adoption of the InChi standard for naming species. The IUPAC summary tables were converted into a more comprehensive searchable, easily maintainable database using technology used in the design of the new MCM online database as a starting point. Datasheets were converted to use a new schema of CML/MathML and provided on the website in this and XHTML format.
The flexibility of the MCM was increased by making it into a more comprehensive kinetic database through the linking of IUPAC datasheets to the appropriate reactions in the MCM database. The latest development MCM website currently uses this approach. A search facility is currently being completed and tested and will appear on the IUPAC webs
Project contacts
University of Cambridge University of Leeds The project also involves collaboration with the UK Meteorological Office through Dr. Colin Johnson as part of the UKCA chemistry/climate model project.
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