Computational history of chemical reactions

  • Guillermo Restrepo (Interdisziplinäres Zentrum für Bioinformatik, Universität Leipzig)
A3 02 (Seminar room)


Chemists devote most of their efforts to transforming substances, therefore knowledge about reactants, catalysts, solvents and some other aspects of chemical reactions are of interest. Part of this knowledge is its history that involves determining the aspects that have shaped chemical reactions to their current state. Given the exponential growth of reactions and susbtances, a computational approach to the history of chemical reactions is needed. Here we show the patterns behind the development and use of substances and reaction conditions. We explore a set of more than 45 million chemical reactions and came across with historical patterns for substances, catalysts, solvents, temperatures, pressures and yields of those reactions. These results can be regarded as the background for futher studies on the temporal changes of reaction aspects, e.g. the network structure relating substances with reactions.

Katharina Matschke

MPI for Mathematics in the Sciences Contact via Mail