Catalyst description language

Fig. 6.3 Fragment of an example description in the catalyst description language.

The proposed Catalyst Description Language allows the specification of a broad variety of user requirements to the catalytic materials to be sought by the genetic algorithm, as well as to the algorithm itself. Most important among those requirements are the following ... 

Figure 4.4. S3Titax of the proposed Catalyst Description Language (CDL).

Helena, M. (2007). Description Language for Catalyst Search with Evolutionary Methods, Leibniz Institute for Catalysis, Berlin, 14 p. 

With its flexible and logical search language, REACCS can retrieve molecular stmctures, the atoms and bonds that are transformed ia a reaction, relative and absolute stereochemistry, the role (reactant, product, solvent, or catalyst) of a molecule ia a reaction, reaction data (eg, temperature and yield), hterature references, and keyword descriptions of reaction types. 

An inhibitor is a substance that retards a reaction. An inhibitor is also present in "catalytic" or sub-stoichiometric amounts. In a radical chain reaction an inhibitor may be a radical scavenger that interrupts the chain. In a metal catalysed reaction an inhibitor could be a substance that adsorbs onto the metal making it less active or blocking the site for substrate co-ordination. We also talk about a poison, a substance that stops the catalytic reaction. A poison may kill the catalyst. The catalyst dies, we say, after which it has to be regenerated wherever possible. We will often see the word co-catalyst, a substance that forms part of the catalyst itself or plays another role somewhere in the catalytic cycle. We inherited a florid language from our predecessors to whom catalysis was black magic. Naturally, these words are rather imprecise for a description of catalysis at the molecular level. 

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