title: Optimisation methodologies and algorithms for research on catalysis employing high-throughput methods: comparison using the Selox benchmark.
abstract: The Selox is a catalytic benchmark for the selective CO oxidation reaction in the presence of H(2), in the form of mathematical equations obtained via modelling of experimental results. The optimisation efficiencies of several Global Optimisation algorithms were studied using the Selox benchmark. Genetic Algorithms, Evolutionary Strategies, Simulated Annealing, Taboo Search and Genetic Algorithms hybridised with Knowledge Discovery procedures were the methods compared. A Design of Experiments search strategy was also exemplified using this benchmark. The main differences regarding the applicability of DoE and Global optimisation techniques are highlighted. Evolutionary strategies, Genetic algorithms, using the sharing procedure, and the Hybrid Genetic algorithms proved to be the most successful in the benchmark optimisation.
authors.affiliation: Laboratory of Applied Organic and Catalytic Chemistry, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands. s.r.m.pereira@tnw.tudelft.nl
authors.forename: Sílvia Raquel Morais
authors.initials: SR
authors.lastname: Pereira
authors.forename: Frédéric
authors.initials: F
authors.lastname: Clerc
authors.forename: David
authors.initials: D
authors.lastname: Farrusseng
authors.forename: Jan Cornelis
authors.initials: JC
authors.lastname: van der Waala
authors.forename: Thomas
authors.initials: T
authors.lastname: Maschmeyer
mesh_terms: D000465:Algorithms; D019985:Benchmarking / Q000379:methods*; D002384:Catalysis; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D013696:Temperature