Environmental conditions drive self-organization of reaction pathways in a prebiotic reaction network William Robinson, Elena Daines, Peer van Duppen, Thijs J. de Jong, Prof. Wilhelm T. S. Huck Radboud University Nijmegen, Netherlands Life arose from the prebiotic environment billions of years ago. Though many syntheses of prebiotic building blocks have been reported, it is unclear how these compounds combined to form living systems. Life is more that just the sum of its components. Somehow prebiotic chemical building blocks self-organized to form systems of chemical reactions capable of evolving towards life. Understanding reaction dynamics and how they contributed to the composition of the prebiotic environment is a vital component in understanding how chemistry can form systems resembling those of biology. In this talk, I will present how systems of chemical reactions may be investigated experimentally by combining high-throughput experimentation, data science and informatics to understand the behaviour of the formose reaction, a model prebiotic chemical reaction network, at the systems level. 1 Extensive experimental data were collected via detailed GC-MS and HPLC characterisation of the formose reaction in a model environment consisting of 17 input variables under out-of-equilibrium conditions in a continuous stirred-tank reactor. This large data set was understood using hierarchical clustering to map out patterns in reaction composition as environmental conditions were varied. The resulting visualisation of the data provides a view of how conditions guide pathways through a 'map' of reaction compositions. We next aimed to make a connection between reaction conditions and compositional outcomes by understanding the underlying reaction pathways of the system. Reaction network generation was used to create an computational graph of the formose reaction and searched using data-guided graph-based algorithms to estimate reaction pathways. Expressing these pathways in terms of their constituent reaction types provides a hint into how the interaction between *types* of chemical reactivity and environmental conditions combine to govern the composition and behaviour of chemical reaction networks. The framework developed in this investigation provides a basis for experimental studies of complex chemical systems beyond prebiotic chemistry in which the details of underlying reaction mechanisms are not fully understood. References 1. W. E. Robinson, E. Daines, P. van Duppen, T. J. de Jong, W. T. S. Huck, Nature Chemistry , 2022, 14 , 623–631.
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