Catalysis is involved in more than 80% of commercial chemical processes. A wide variety of products are made through catalytic steps: chemicals, oil products, fertilizers, plastics, drugs and pharmaceutics. Catalysts represent one of the most important mean to produce modern chemicals today: with the Gross Domestic Product in Europe being € 10,5 trillion, the “catalysis industry” accounts for 14% of the GDP in Europe.

Chemistry is a mature science. Many key catalytic processes, which have been setup hundred years ago, remain almost unchanged. Nevertheless, in the context of evolving environmental regulations and enhanced worldwide competitiveness, improved “drop-in” catalysts as well as “blockbusters” for dream reactions are seek.

In pioneer’s times, combinatorial studies were already used for the discovery and optimization of “breakthrough” catalysts. Even if the level of understanding in Catalysis reaches outstanding levels, the today’s research is still experimental and mainly based on “trial and error” approaches.

High Throughput experimentation has led to a new deal in research methodology. Screening technology enables to carry out hundreds experiments at a time. The direct consequence is the combinatorial explosion. The questions which arise are: Which are the most relevant experiments to carry out ? Which is the most efficient screening strategy to apply?

Innovative informatic solutions and library design methodologies will be discussed. New open-source optimization software (OptiCat) using cutting-edge technologies such as Web Services and Data Workflow treatments will be presented. The integration of best-of-breed technology in a consistent informatics infrastructure will be illustrated.

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1. Implement your Genetic Algorithms with a mouse