Understanding the history of chemical space through big data

Presented by

Professor Guillermo Restrepo, Leipzig University

About this talk

Along its evolution, chemistry has left a historical record of substances and chemical reactions that today are stored in large electronic databases such as Reaxys. In this webinar Professor Guillermo Restrepo, from Leipzig University will show that this large corpus of historical chemical information constitutes more than a source of data. It can shed light on the evolution of chemistry and its knowledge through a computational approach posing new challenges and opportunities for the field of chemistry. In this setting chemical knowledge is modelled as an emergent property of the material, social and semiotic systems of chemistry. It is our claim that this approach not only illuminates on the past of chemistry but on its present and future. He will cover the sources of data and the available mathematical and computational methods to carry out computational studies of the history of chemistry. As a case study recent results on the computational study of the evolution of the chemical space will show how World Wars and scientific theories have affected the annual production of new chemicals. Part of the Big Data in Chemistry webinar series Showcasing the work of top class chemistry researchers who have used Elsevier’s reaction and substance data from Reaxys database as input to their current research programs for algorithm development, predictive analytics and/or data visualisation for delivering actionable insights to accelerate synthesis workflows.
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