WestCHEM, School of Chemistry, University of Glasgow, Glasgow G12 8QQ, UK.
Nat Commun. 2017 Jun 9;8:15733. doi: 10.1038/ncomms15733.
The exploration of chemical space for new reactivity, reactions and molecules is limited by the need for separate work-up-separation steps searching for molecules rather than reactivity. Herein we present a system that can autonomously evaluate chemical reactivity within a network of 64 possible reaction combinations and aims for new reactivity, rather than a predefined set of targets. The robotic system combines chemical handling, in-line spectroscopy and real-time feedback and analysis with an algorithm that is able to distinguish and select the most reactive pathways, generating a reaction selection index (RSI) without need for separate work-up or purification steps. This allows the automatic navigation of a chemical network, leading to previously unreported molecules while needing only to do a fraction of the total possible reactions without any prior knowledge of the chemistry. We show the RSI correlates with reactivity and is able to search chemical space using the most reactive pathways.
探索新的反应性、反应和分子的化学空间受到需要单独进行后处理-分离步骤以寻找分子而不是反应性的限制。在此，我们提出了一个系统，该系统可以在 64 种可能的反应组合网络中自主评估化学反应性，并旨在寻找新的反应性，而不是预定义的目标集。该机器人系统将化学处理、在线光谱学和实时反馈与分析与能够区分和选择最具反应性途径的算法相结合，生成无需单独后处理或纯化步骤的反应选择指数 (RSI)。这允许对化学网络进行自动导航，从而产生以前未报道的分子，而只需进行总反应的一小部分，而无需事先了解化学知识。我们表明 RSI 与反应性相关，并且能够使用最具反应性的途径搜索化学空间。
