3DSynth: Design and fabrication of cartridges for digital chemical synthesis

3DSynth：数字化学合成卡盒的设计和制造

• 批准号: EP/S017046/1
• 负责人: Leroy Cronin
• 金额: $ 127.3万
• 依托单位: University of Glasgow
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FS017046%2F1
• 关键词: 3DSynth; Design; fabrication; cartridges; digital

This project proposes developing a new approach to chemical synthesis by constructing and demonstrating a software-based toolkit aimed specifically at synthetic chemists, allowing them to easily digitise and democratise their synthetic procedures in the form of code used to create multistage reactor systems and proto-type them using 3D printing. We aim to explore and validate this concept for a range of targets, from organic to inorganic and nano-scale materials. In preliminary studies published in Science (Science 2018, 359, 314-319) earlier this year we have shown that the digitisation of chemical synthesis is possible. In this grant we propose to expand this methodology that is currently allowing individual reaction steps to be be embodied in parametrically defined reactor 'modules'. The modules are then combined into extended, multi-step sequences, enabling us to turn the complex processes of batch chemical synthesis into small scale, on demand, synthesis cartridges. These cartridges can then be accompanied by a validated set of operating instructions which can be carried out either manually or via an automated interface, minimising the time and skill required to effect the synthesis whilst simultaneously maximising the reproducibility. Using 3D printed reactionware, developed by us in a £10 K 'creativity at home EPSRC project', in conjunction with robotic interfaces for liquid handling, this project will explore how to chemicals can be made in low-resource / limited skill environment after digitisation, aiming at lower costs, greater reproducibility, and vastly expanding the variety of materials available to the end user. Further, we aim that this toolkit can be used to enable mechanistic and material discovery studies by allowing the manipulation of the physical structure of the reactors to constrain the synthetic and reaction parameters vastly decreasing the timescales for customisation and further development.

该项目建议开发一种新的化学合成方法，方法是构建和演示专门针对合成化学家的基于软件的工具包，使他们能够轻松地数字化和民主化其合成程序，其形式是用于创建多级反应堆系统的代码，并使用3D打印进行原型制作。我们的目标是在从有机到无机和纳米材料的一系列目标上探索和验证这一概念。在今年早些时候发表在《科学》(Science 2018,359,314-319)上的初步研究中，我们已经证明了化学合成的数字化是可能的。在这笔赠款中，我们建议扩展这一方法，该方法目前允许在参数定义的反应器‘模块’中实现单个反应步骤。然后，这些模块被组合成扩展的多步骤序列，使我们能够将间歇化学合成的复杂过程转变为按需的小规模合成盒。然后，这些药筒可以配有一套有效的操作说明，可以手动或通过自动界面执行，最大限度地减少合成所需的时间和技能，同时最大限度地提高重复性。利用我们在GB 10K“家庭EPSRC创意项目”中开发的3D打印反应件，结合液体处理的机器人界面，该项目将探索如何在数字化后的低资源/有限技能的环境中制造化学品，旨在降低成本，提高再现性，并极大地扩大最终用户可用材料的种类。此外，我们的目标是，该工具包可以用于通过操纵反应堆的物理结构来限制合成和反应参数，从而实现机械和材料发现研究，从而大大减少定制和进一步开发的时间尺度。

项目成果

A Cybernetic Chemical Robot for Exploration and Optimisation of Nanomaterials

用于纳米材料探索和优化的控制论化学机器人

• DOI: 10.26434/chemrxiv-2022-b89jk
• 发表时间: 2022
• 作者: Cronin L

Autonomous execution of highly reactive chemical transformations in the Schlenkputer

在 Schlenkputer 中自主执行高反应性化学转化

• DOI: 10.1038/s44286-023-00024-y
• 发表时间: 2024
• 期刊: Nature Chemical Engineering
• 作者: Bell N

Design of Experiments for Optimization of Polyoxometalate Syntheses

• DOI: 10.1021/acs.chemmater.1c01401
• 发表时间: 2021-09-14
• 期刊: CHEMISTRY OF MATERIALS
• 影响因子: 8.6
• 作者: Bell, Nicola L.;Kupper, Manuel;Cronin, Leroy
• 通讯作者: Cronin, Leroy

Discovering New Chemistry with an Autonomous Robotic Platform Driven by a Reactivity-Seeking Neural Network.

• DOI: 10.1021/acscentsci.1c00435
• 发表时间: 2021-11-24
• 期刊: ACS central science
• 影响因子: 18.2
• 作者: Caramelli D;Granda JM;Mehr SHM;Cambié D;Henson AB;Cronin L
• 通讯作者: Cronin L

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

当人机联合团队进行无机化学实验时，基于直觉的机器学习在竞争中脱颖而出

• DOI: 10.26434/chemrxiv.7712453.v1
• 发表时间: 2019
• 作者: Cronin L