Data Formats for Elementary Gas Phase Kinetics: Part 3. Reaction Classification

Published

April 20, 2015

Author(s)

Donald R. Burgess Jr., Jeffrey A. Manion, Carrigan J. Hayes

Abstract

A method denoted InChI ER has been developed to describe and identify elementary reactions in a standard computer-readable notation by extending the IUPAC International Chemical Identifier (InChI) formalism. Five additional hierarchical InChI ER layers were developed: Reaction Formula [/v], Reaction Connectivity [/r], Transition State Connectivity [/z], Reaction Class [/k] and Chemical Sites [/w]. These layers, which were developed in a conceptually similar and extensible manner to basic InChI layers, are optional and do not interfere with existing InChI specifications. All five of the layers were described in the preceding article of this series, “Data Formats for Elementary Gas Phase Kinetics: Part 2. Unique Representations of Reactions.” In this work, we provide a more detailed description of the Reaction Class and Chemical Sites layers in the context of reaction classification, giving significantly more extensive examples and discussion. We also provide an illustrated example of the application of the layers, pertaining to reactions in a large hydrocarbon combustion mechanism; the full mechanism is included in supplementary information of this work.

Citation

International Journal of Chemical Kinetics

Volume

47

Pub Type

Journals

Download Paper

https://doi.org/10.1002/kin.20914

Keywords

IUPAC, InChI, cheminformatics, molecular structure, electronic states, molecular conformations, chemical kinetics, transition states, reaction class, chemical species

Citation

Burgess, D. , Manion, J. and Hayes, C. (2015), Data Formats for Elementary Gas Phase Kinetics: Part 3. Reaction Classification, International Journal of Chemical Kinetics, [online], https://doi.org/10.1002/kin.20914 (Accessed September 13, 2024)