Task Group on Atmospheric Chemical Kinetic Data Evaluation

Research Projects

The IUPAC Task Group is interested in engaging in projects which use and exploit the evaluated data. We are working closely with the Master Chemical Mechanism (MCM) team at the University of Leeds and with the ETHER website team at the University of Paris. This page provides details of current and past projects. We are always interested to hear from others interested in working with us.

Website Redesign and Development

We are working with Cathy Boonne and Phuong Nguyen at the University of Paris to redesign and develop the website. The original website was built by Glenn Carver at the University of Cambridge in 1999. In 2013 we moved the website to the University of Paris. We are currently working with Cathy Boonne and Phuong Nguyen to upgrade and improve the functionality of the site.

Integrating model chemical mechanisms with kinetic databases

We had 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 funding allowed us 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 provided the user with a means of checking the kinetic data is current and reaction kinetics are accurate.

The project developed 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.

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 Task Group 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 data sheets 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. Data sheets 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 data sheets to the appropriate reactions in the MCM database.

Project contacts

University of Paris
  • Cathy Boonne
    Phuong Nguyen
  • University of Leeds
  • Dr. Andrew Rickard and Dr Jenny Young.

    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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