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

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 the supplementary information of this work.

Data Formats for Elementary Gas-Phase Kinetics: Part 2. Unique Representations of Reactions

“…[8] That paper gives more extensive examples and discussion. We also provide a concrete example of the application of the layers pertaining to reactions in a large hydrocarbon combustion mechanism.…”

“…The hybridization of each site, the number of hydrogen atoms, and adjacent functionalities are provided. A more detailed description of Reaction Class and Chemical Sites layers in the context of reaction classification is provided in the final paper in this series. That paper gives more extensive examples and discussion. We also provide a concrete example of the application of the layers pertaining to reactions in a large hydrocarbon combustion mechanism.…”

“…In the subsequent and final paper in this series, “Data Formats for Elementary Gas‐Phase Kinetics: Part 3. Reaction Classification,” we describe more aspects of the Reaction Class [/k] and Chemical Sites [/w] layers, providing a discussion of reaction classification concepts and details of the Reaction Class and Chemical Sites notations.…”

A chemical kinetic mechanism for combustion and flame propagation of CH2F2/O2/N2 mixtures

“…[154][155][156] In a similar fashion, InChI-ER identifiers are extensions of base InChI identifiers and are used to provide structural and chemical information for elementary reactions. [157][158][159] Like InChI, InChI-ER has many layers that provide different types of (orthogonal) information about the elementary reactions. Each layer is proceeded by a slash followed by a character, that is, "/v," "/c," "/h".…”