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Data Formats for Elementary Gas Phase Kinetics, Part 3: Reaction Classification
Author(s) -
Burgess Donald R.,
Manion Jeffrey A.,
Hayes Carrigan J.
Publication year - 2015
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.20914
Subject(s) - chemical nomenclature , chemistry , notation , elementary reaction , cheminformatics , identifier , context (archaeology) , chemical reaction , chemical kinetics , class (philosophy) , formalism (music) , gas phase , combustion , kinetics , computer science , computational chemistry , programming language , artificial intelligence , arithmetic , organic chemistry , mathematics , art , paleontology , musical , physics , quantum mechanics , visual arts , biology
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 the supplementary information of this work.