Catalysis of Organic..

Margitfalvi et al. 311Figure 1. Mapping of catalyst library. Coordinates optimum activity (shown by ⌧) :D - fifth level,C - last level, A - fourth level, B - fifth level. Conversion values in %: - > 89-100,- 85-89, - 75-85, - 50-75, - 0-50.The main steps in catalyst optimization are as follows (see Scheme 1.):1. Preparation and testing 3-4 catalyst generations by HRS (80-100 catalyticexperiments);2. Refinement, i.e., establishment of the activity - composition relationshipby using ANNs as an information mining tool;3. Performing "virtual experiments" using ANNs and HRS;4. Testing the hits of "virtual experiments" (16 experiments);5. Final tuning of the catalysts accomplishing additional 64-80 "realexperiments" using HRS.ConclusionsIn this contribution a short description of HRS and its combination with ANNs aimedto design catalyst libraries for selective hydrogenation was given. The approachdeveloped is based on the use of both "real" and "virtual" optimization algorithms. Aset of results using HRS optimization represents the "real" optimization process. Theuse of ANNs as an information mining tool provides a possible to perform "virtual"experiments. In this "virtual" experiments the objective function provided by ANNs isused to move into the direction of global optimum by performing "virtual"optimization. The combination of "real" and "virtual" experiments strongly acceleratesthe process of catalyst library optimization. The success in catalyst library design byusing the above tools has been verified both by the rate and the certainty of optimumsearch.Experimental SectionCatalytic ReactionsReactions were carried out in a multi-reactor system (AMTEC GmbH, SPR-16)having 16 mini autoclaves working in a parallel way. Product analysis was done byGC.