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RCARM: Reaction classification using automated reaction mapping†
Article first published online: 19 DEC 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Chemical Kinetics
Volume 45, Issue 2, pages 125–139, February 2013
How to Cite
Kouri, T. M., Crabtree, J. D., Huynh, L., Dean, A. M. and Mehta, D. P. (2013), RCARM: Reaction classification using automated reaction mapping. Int. J. Chem. Kinet., 45: 125–139. doi: 10.1002/kin.20749
- Issue published online: 19 DEC 2012
- Article first published online: 19 DEC 2012
- Manuscript Accepted: 30 APR 2012
- Manuscript Revised: 22 APR 2012
- Manuscript Received: 29 SEP 2011
- National Science Foundation. Grant Number: CNS-0931748
- Office of Naval Research. Grant Number: N00014-08-1-0539
Detailed chemical kinetic modeling of gas-phase reactions can result in automatically generated mechanisms that contain thousands of reactions. In this paper, we describe the development of a rule-based expert system tool that organizes these reactions into classes such as hydrogen abstraction and beta scission. We have developed 29 simple classification rules, 20 complex (well-skipping) classification rules, and four second-stage classification rules. This greatly simplifies the task of the chemical kineticist who wishes to verify, analyze, and gain insights into the reactions comprising the mechanism. This system, which is based on the automated identification of the bonds that break and form in a chemical reaction (the reaction mapping problem), is used to classify reactions in three different mechanisms. © 2012 Wiley Periodicals, Inc. Int J Chem Kinet 45: 125–139, 2013