Abstract
An evolutionary algorithm (EA) using a graph-based data structure to explore the molecular constitution space is presented. The EA implementation proves to be a promising alternative to deterministic approaches to the problem of computer-assisted structure elucidation (CASE). While not relying on any external database, the EA-guided CASE program SENECA is able to find correct solutions within calculation times comparable to that of other CASE expert systems. The implementation presented here significantly expands the size limit of constitutional optimization problems treatable with evolutionary algorithms by introducing novel efficient graph-based genetic operators. The new EA-based search strategy is discussed including the underlying data structures, component design, parameter optimization, and evolution process control. Typical structure elucidation examples are given to demonstrate the algorithm's performance.
Highlights
Structure elucidation of an unknown compound, based on knowledge of its molecular formula, spectral data, and other prior information, is a process of searching the best-matched constitutional formula among usually isomeric structure candidates
Two strategies for searching constitution spacess deterministic as well as stochastic approachesshave been described in the literature.[1,2,3,4]
We present a unique evolutionary algorithm (EA) for tackling the computer-assisted structure elucidation (CASE) problem
Summary
Structure elucidation of an unknown compound, based on knowledge of its molecular formula, spectral data, and other prior information, is a process of searching the best-matched constitutional formula among usually isomeric structure candidates. Two strategies for searching constitution spacess deterministic as well as stochastic approachesshave been described in the literature.[1,2,3,4] A deterministic approach exhaustively searches the problem space, guaranteeing the optimum to be found if the algorithm has enough time to finish its job and if the constraints are error-free. The new EA implementation integrates the three steps in a CASE expert systemsstructure inference, structure generation, and structure verification1sinto one procedure This approach adopts a graph-based representation of the molecular structure and. The evolutionary algorithm is explained in detail, and its performance is demonstrated by experimental results
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