Catalysis of Organic..

Margitfalvi et al. 30335. Catalyst Library Design forFine Chemistry ApplicationsJózsef L. Margitfalvi, András Tompos, Sándor Gőbölös,Emila Tálas and Mihály HegedűsChemical Research Center, Institute of Surface Chemistry and Catalysis, Departmentof Organic Catalysis, 1025 Budapest, Pusztaszeri út 59-67 Hungaryjoemarg@chemres.huAbstractIn this study general principles of catalyst library design for a 16-well high-throughputhigh-pressure reactor system (SPR 16) used for combinatorial catalytic experiments inthe field of fine chemistry are described and discussed. The focus is laid onheterogeneous catalytic selective hydrogenation reactions. It has been shown thatHolographic Research Strategy (HRS) combined with Artificial Neural Networks(ANNs) is an excellent tool both for catalyst library design and the visualization ofmultidimensional experimental space.IntroductionIn the last decade methods of combinatorial catalysis and high throughputexperimentation has obtained great interest [1-4]. In the field of heterogeneouscatalysis most of the efforts are devoted to the investigation of gas phase reactions,where several hundreds catalysts can simultaneously be tested [5,6]. Contrary to that,in high-pressure liquid phase catalytic reactions in a single reactor module only 8-16parallel experiments can be performed. There are reports to use up to six modules as aparallel setup [7].In combinatorial heterogeneous catalysis two general approaches are in practice:experiments without [8-10] and experiments with the use of a given libraryoptimization method [11,12]. The use of an optimization tool strongly reduces thenumber of experiments required to find catalysts with optimum performance.The methods used for catalyst library design are quite divers. Industrialcompanies, like Symix, Avantium, hte GmbH, Bayer AG are using their ownproprietary methods. In academic research the Genetic Algorithm (GA) is widelyapplied [11,12]. Recently Artificial Neural Networks (ANNs) and its combinationwith GA has been reported [13,14]. In these studies ANNs have been used for theestablishment of composition-activity relationships.