Robotic Automation of Organic Reactions (Chemistry)

有机化合物结构的一个非常重要的特征是优化所涉及的许多步骤的产率。这些反应的一些重要变量，例如温度、浓度、混合速度等，理想情况下应该为合成的每一步进行评估。有机化学和高分子化学计划中的这个项目正在开发机器人技术，化学家将发现这种技术在最大化产量方面很有用。普渡自动合成系统(PASS)正在开发中，作为合成有机化学家的资源。建成后，PASS将配备八个可变温度反应堆，通过高效液相和GC进行在线定量分析，自动处理条形码标记的样本，以及双机械臂，所有这些都在分级计算机网络的控制下运行。通过使用菜单驱动的用户界面，化学家可以定义系统的能力和将自动执行的实验的目标。将提供实验设计，如网格、筛选程序(分数阶乘、Plackett-Burman)、拟合方案(中心复合法、Box-Behnken)和自导法(单纯法或单纯法)。该项目的目标是完成PASS硬件，开发控制软件，并探索将人工智能纳入PASS的前景。

A very important feature in the construction of organic compounds is optimizing yields for the many steps involved. A number of important variables for these reactions, e.g. temperature, concentrations, rates of mixing, etc., ideally should be evaluated for each step in the synthesis. This project in the Organic and Macromolecular Chemistry Program is developing robotic techniques which the chemist will find useful in maximizing yields. The Purdue Automatic Synthesis System (PASS) is being developed as a resource for the synthetic organic chemist. When completed, PASS will feature eight variable-temperature reactors, on-line quantitative analysis by HPLC and GC, automated handling of bar-code labeled samples, and dual robotic arms all operating under the control of a hierarchical computer network. By using a menu-driven user interface, the chemist can define the capabilities of the system and the goals of the experiments which will be automatically executed. Experimental designs such as grids, screening procedures (fractional factorials, Plackett-Burman), fitting schemes (central composite, Box-Behnken), and self-directed methods (Simplex or Uniplex) will be available. The goals of this project are completion of the PASS hardware, developing the control software, and exploring the prospects for including artificial intelligence into PASS.