On the equivalence of direct mechanisms and structurally minimal pathways

Mate Barany, B. Bertók, Csanad Imreh, L. T. Fan, F. Friedler

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A reaction-pathway identification procedure has two distinct phases. The first phase enumerates exhaustively the feasible candidate pathways, and the second phase identifies the ultimate feasible pathway or pathways among them. Probably the most efficient way to execute the first phase is to algorithmically generate the networks of feasible candidate pathways from a predefined set of plausible elementary reactions. The available algorithmic methods for this purpose can be roughly grouped into two major classes, one based on graph theory and the other on linear algebra. Both classes of methods consider any chemical reaction system as a network of elementary reactions, thereby implying that the two classes are interrelated. This paper studies the linear algebraic concept termed direct mechanism introduced in the mid-eighties and the graph-theoretical concept termed structurally minimal pathway introduced two decades later. Herein, it has been formally proven that the two concepts are equivalent.

Original languageEnglish
Pages (from-to)1347-1361
Number of pages15
JournalJournal of Mathematical Chemistry
Volume50
Issue number5
DOIs
Publication statusPublished - May 2012

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Linear algebra
Graph theory
Chemical reactions
Pathway
Equivalence
Chemical Reaction
Distinct
Graph in graph theory
Concepts
Class

Keywords

  • Graph theory
  • Linear algebra
  • Mechanism
  • Pathway

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

Cite this

On the equivalence of direct mechanisms and structurally minimal pathways. / Barany, Mate; Bertók, B.; Imreh, Csanad; Fan, L. T.; Friedler, F.

In: Journal of Mathematical Chemistry, Vol. 50, No. 5, 05.2012, p. 1347-1361.

Research output: Contribution to journalArticle

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