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Graph-Theoretic Approach for Discovering Alternative Synthetic Routes Forming Complex Networks

L. T. Fan1, Tengyan Zhang1, A. Argoti1, Jiahong Liu1, Botond Bertok2, and Ferenc Friedler2. (1) Department of Chemical Engineering, Kansas State University, 1005 Durland Hall, Manhattan, KS 66506, (2) Department of Computer Science, University of Veszprém, Egyetem u. 10., Veszprém, H-8200, Hungary

The discovery of alternative synthetic routes, or alternative reaction paths, for synthesizing a chemical compound is a subject of vital theoretical importance in synthetic chemistry. It is also a subject of practical importance for developing a chemical process by taking into account such alternative synthetic routes.

Any available set of alternative synthetic routes invariably gives rise to a highly complex reaction network that almost always contains numerous additional synthetic routes resulting from the feasible combinations of the available set; nevertheless, it is extremely difficult, if not impossible, to exhaustively recover the alternative synthetic routes from the complex network. The mathematically exact and computationally efficient approach presented herein resorts to the graph-theoretic method for process-network synthesis based on process graphs (P-graphs). The efficacy of the approach is illustrated with examples.