An autonomous organic reaction search engine for chemical reactivity

被引：61

作者：

Dragone, Vincenza ^{[1
]}

Sans, Victor ^{[1
]}

Henson, Alon B. ^{[1
]}

Granda, Jaroslaw M. ^{[1
]}

Cronin, Leroy ^{[1
]}

机构：

[1] Univ Glasgow, WestCHEM, Sch Chem, Glasgow G12 8QQ, Lanark, Scotland

来源：

NATURE COMMUNICATIONS | 2017年 / 8卷

基金：

英国工程与自然科学研究理事会; 英国生物技术与生命科学研究理事会;

关键词：

SELF-OPTIMIZATION; NMR-SPECTROSCOPY; FLOW SYNTHESIS; INTEGRATION; SYSTEMS;

D O I：

10.1038/ncomms15733

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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.

引用

页数：8

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