Development and preliminary test results of an expert system for the automatic generation of tropospheric VOC degradation mechanisms

Atmospheric Environment

Volumn 37, Issue 13, 2003, Pages 1723-1735

  Saunders, Sandra M ^a   Pascoe, Stephen ^b   Johnson, A Peter ^b   Pilling, Michael J ^b   Jenkin, Michael E ^c  

^a UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

^b UNIVERSITY OF LEEDS   (United Kingdom)

^c IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Knowledge based systems; Modelling; Tropospheric chemistry; VOC oxidation

Indexed keywords

CARBON; DEGRADATION; EXPERT SYSTEMS; FREE RADICALS; MATHEMATICAL MODELS; TROPOSPHERE;

MASTER CONTROL MECHANISM (MCM);

VOLATILE ORGANIC COMPOUNDS;

CARBON; PEROXY RADICAL; RADICAL; VOLATILE ORGANIC COMPOUND;

ATMOSPHERIC CHEMISTRY; DEGRADATION; EXPERT SYSTEM; KNOWLEDGE BASED SYSTEM; MODELING; TROPOSPHERE; VOLATILE ORGANIC COMPOUND;

ARTICLE; ATOM; AUTOMATION; CHEMICAL ANALYSIS; COMPARATIVE STUDY; DEGRADATION; EXPERIMENTAL MODEL; INTERNET; METHODOLOGY; PRIORITY JOURNAL; SCIENCE; SYSTEM ANALYSIS; TECHNIQUE; TROPOSPHERE;

EID: 0037374730     PISSN: 13522310     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1352-2310(03)00072-4     Document Type: Article

References (11)

1. Hopkinson, G.A., 1985. Computer assisted organic synthesis design. Ph.D. Thesis, University of Leeds.
2. Jenkin M.E., Saunders S.M., Pilling M.J. The tropospheric degradation of volatile organic compounds. a protocol for mechanism development Atmospheric Environment. 31:1997;81-104.
3. Kwok E.S.C., Atkinson R. Estimation of hydroxyl radical reaction rate constants for gas-phase organic compounds using a structure activity relationship. an update Atmospheric Environment. 29:1995;1685-1695.
4. Linsay R.K., Buchanan B.G., Feigenbaum E.A., Lederberg J. Applications of Artificial Intelligence for Organic Chemistry. the DENDRAL Project:1980;McGraw-Hill, New York.
5. Morgan H.L. The generation of a unique machine description for a chemical structure - a technique developed at chemical abstracts services. Journal of Chemical Documentation. 5:1965;107-113.
6. Myatt, G.J., 1994. Computer aided estimation of synthetic accessibility. Ph.D. Thesis, University of Leeds.
7. Poppe, D., Andersson-Skod, Y., Maart, A., Builtjes, P.J.H., Das, M., Fielder, F., Hov, O., Kirchner, F., Khun, M., Makar, P.A., Milford, J.B., Roemer, M.G.M., Ruhnke, R., Simpson, D., Stockwell, W.R., Strand, A., Vogel, B., Vogel, H., 1996. Gas phase reactions in atmospheric chemistry and transport models: A model intercomparison. Technical Report, EUROTRAC, Internationl Scientific Secretartiat, Garmisch-Partenkirchen, February.
8. Rossum, G.van., 1991. The Python Programming language; http://www.python.org, onwards.
9. Saunders S.M., Jenkin M.E., Derwent R.G., Pilling M.J. Www site of a master chemical mechanism (MCM) for use in tropospheric chemistry models. Atmospheric Environment (Report Summary). 31:1997;1249-1250.
10. Weininger D. Smiles, a chemical language information system. Journal of Chemical Information and Computer Sciences. 28:1988;31-36.
11. Wipke W.T., Howe W.J. Editors computer assisted organic synthesis design ACS symposium series LHASA - logic and heuristics applied to synthetic analysis. American Chemical Society. 61:1977;1-32.