Simulation of organic reactions: from the degradation of chemicals to combinatorial synthesis
Organic reactions can be run under a variety of conditions, from laboratory experiments, through technical processes, to combinatorial chemistry. The scope is further extended when the metabolism of compounds and the reactions in the mass spectrometer are included. We present here several concepts: reactors, phases, and modes, which, together with a kinetic modeling, allow the treatment of such a broad scope of organic reactions. These concepts have been implemented in a knowledge-based system, EROS. Several applications of this system to the wide world of organic reactions are given.
Hollering
R
Computer-Chemie-Centrum, Institut fur Organische Chemie, Universitat Erlangen-Nurnberg, Germany. Gasteiger@CCC.Chemie.Uni-Erlangen.DE
Gasteiger
J
Steinhauer
L
Schulz
KP
Herwig
A