Catalysis of Organic..

Margitfalvi et al. 305Based on the ACR "virtual" catalytic tests and optimization can be performedusing HRS (further details are given in the experimental part). Alternatively the wholeexperimental space can be mapped (see Fig. 1). After subsequent verification step a“high resolution experimental space” is created and further optimization takes place byHRS creating 1-3 more catalyst generations. After the last verification procedure thecomposition of optimized catalyst can be obtained. This strategy is represented byScheme 1.Scheme 1. Flowchart of catalyst library optimization.The Specificity of Optimization in Selective HydrogenationIn the field of selective hydrogenation two important properties are used to describethe catalytic performance: the activity and the selectivity of the catalysts. Their valueshave to be optimized. The simplest approach is to fix the desired conversion level andranking the catalysts according to their selectivity data. An alternative way for catalystoptimization is the use of the so called "desirability function" (d). Upon using thisfunction different optimization parameters can be combined in a common function(D). In the combination different optimization parameters (often called as objectivefunctions) can be taken into account with different weights [21]. The singledesirability function for the conversion (α) can be described by the following formula: