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automated synthesis of gadopentetate dimeglumine through solid-liquid reaction in femtosecond laser fabricated microfluidic chips

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Chinese Chemical Letters 2022年第2期33卷 1077-1080页

作者： Difeng Yin Yucen Li Lingling Xia Wenbo Li Wei Chu Jianping Yu Miao Wu Ya Cheng Ming Hu State Key Laboratory of High Field Laser Physics and CAS Center for Excellence in Ultra-intense Laser Science Shanghai Institute of Optics and Fine Mechanics(SIOM)Chinese Academy of Sciences(CAS)Shanghai 201800China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China State Key Laboratory of Precision Spectroscopy School of Physics and Electronic ScienceEast China Normal UniversityShanghai 200241China School of Physical Science and Technology ShanghaiTech UniversityShanghai 200031China XXL–The Extreme Optoelectromechanics Laboratory School of Physics and Electronic ScienceEast China Normal UniversityShanghai 200241China

Despite the continuously increased requirement on automated synthesis of medicines for distributed manufacturing and personal care, it remains a challenge to realize automated synthesis which requires solid-liquid phase reactions. In this work, we demonstrated an automated solid-liquid synthesis for gadopentetate dimeglumine, the most widely used magnetic resonance imaging(MRI) contrast agent. The high-efficiency reaction was performed in a 3D microfluidic chip which was fabricated by femtosecond laser micromachining. The structure of the chip realized 3D shear flow which was essential for highly efficient mixing and movement of the solid-liquid mixtures. Ultraviolet visible(UV-vis) spectrometer was employed for in-line analysis to help automation of this system. Comparing with the round-bottom flask system, this synthetic system showed significantly higher reaction rate, indicating the advantage of the3D microfluidic technology in micro chemical engineering.

关键词： automated synthesis Femtosecond laser micromachining Microfluidics MRI imaging UV–vis absorption spectrum

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AI for organic and polymer synthesis

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Science China Chemistry 2024年第8期67卷 2461-2496页

作者： Xin Hong Qi Yang Kuangbiao Liao Jianfeng Pei Mao Chen Fanyang Mo Hua Lu Wen-Bin Zhang Haisen Zhou Jiaxiao Chen Lebin Su Shuo-Qing Zhang Siyuan Liu Xu Huang Yi-Zhou Sun Yuxiang Wang Zexi Zhang Zhunzhun Yu Sanzhong Luo Xue-Feng Fu Shu-Li You Center of Chemistry for Frontier Technologies Department of ChemistryZhejiang UniversityHangzhou 310027China Center of Basic Molecular Science Department of ChemistryTsinghua UniversityBeijing 100084China Guangzhou National Laboratory Guangzhou 510005China Center for Quantitative Biology Academy for Advanced Interdisciplinary StudiesPeking UniversityBeijing 100871China State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai 200433China School of Materials Science and Engineering Peking UniversityBeijing 100871China Beijing National Laboratory for Molecular Sciences Center for Soft Matter Science and EngineeringKey Laboratory of Polymer Chemistry and Physics of Ministry of EducationCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China AI for Science(AI4S)-Preferred Program Shenzhen Graduate SchoolPeking UniversityShenzhen 518055China State Key Laboratory of Chemical Biology Shanghai Institute of Organic ChemistryUniversity of Chinese Academy of SciencesChinese Academy of SciencesShanghai 200032China Department of Chemical Sciences National Natural Science Foundation of ChinaBeijing 100085China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China

Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This synergy offers innovative and intelligent solutions to a range of classic problems in synthetic chemistry. These exciting advancements include the prediction of molecular property, multi-step retrosynthetic pathway planning, elucidation of the structure-performance relationship of single-step transformation, establishment of the quantitative linkage between polymer structures and their functions, design and optimization of polymerization process, prediction of the structure and sequence of biological macromolecules, as well as automated and intelligent synthesis platforms. Chemists can now explore synthetic chemistry with unprecedented precision and efficiency, creating novel reactions, catalysts, and polymer materials under the datadriven paradigm. Despite these thrilling developments, the field of artificial intelligence(AI) synthetic chemistry is still in its infancy, facing challenges and limitations in terms of data openness, model interpretability, as well as software and hardware support. This review aims to provide an overview of the current progress, key challenges, and future development suggestions in the interdisciplinary field between AI and synthetic chemistry. It is hoped that this overview will offer readers a comprehensive understanding of this emerging field, inspiring and promoting further scientific research and development.

关键词： organic synthesis polymer synthesis machine learning prediction chemical database automated synthesis

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The roles of computer-aided drug synthesis in drug development

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Green synthesis and Catalysis 2022年第1期3卷 11-24页

作者： Pengfei Jia Junping Pei Guan Wang Xiaoli Pan Yumeng Zhu Yong Wu Liang Ouyang Key Laboratory of Drug-Targeting of Education Ministry and Department of Medicinal Chemistry West China School of PharmacySichuan UniversityChengdu 610041China State Key Laboratory of Biotherapy and Cancer Center Innovation Center of Nursing ResearchNursing Key Laboratory of Sichuan ProvinceWest China Hospitaland Collaborative Innovation Center of BiotherapySichuan UniversityChengdu 610041China

With the improvements in computer computing ability,data accumulation and rapid algorithm development,the integration of artificial intelligence(AI)and drug synthesis has been accelerated,significantly improving the design and synthesis of drug ***,data-driven computer-aided synthesis tools have been quickly and widely applied in retrosynthetic analysis,reaction prediction and automated synthesis,which can effectively accelerate the process of drug discovery and development and improve the quality of designed and synthesized drug ***,we review the development and applications of computer-aided synthesis technology and introduce recent advances in computer-aided drug development from three aspects:computer-aided drug design,computer-aided drug synthesis route design and computer-aided intelligent drug synthesis ***,the challenges and opportunities of computer-aided drug synthesis technology are discussed.

关键词： Computer-aided drug development Computer-aided drug synthesis Retrosynthetic analysis Reaction prediction automated synthesis

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Design and Analysis of Hybrid Systems for Scooters

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Chinese Journal of Mechanical Engineering 2011年第5期24卷 752-759页

作者： CHEN I-Ming LIU Tyng Department of Mechanical Engineering Taiwan University

Hybrid technology has been widely developed for various vehicles in recent ***,due to the limitation of size and space,it is difficult to apply the technology in the small two-wheeled vehicles,especially *** scooters,the hybrid system could be with small capacity,and must be simple and *** Purpose of this study is to analyze and develop the conceptual designs of fuel-electric hybrid systems especially for ***,the graph called ＂function power graph（FPG）＂ is defined,which transforms traditional mechanical schematic diagrams into simplified graphs,and makes the characteristics of hybrid systems can be identified *** on the FPG,a systematic method for synthesizing all possible arrangements of hybrid systems,then,is developed,and the hybrid system arrangements with one internal combustion engine（ICE）,one electric machine（M/G）,and some mechanical clutch units are all *** order to evaluate the applicability of these design concepts for Scooters,twelve system functions and three system complexities are defined,and this evaluation process can be automated numerically by using a computer program,which is Matlab in this *** the systematic design and analysis methods developed,the function capability and characteristics of current hybrid systems can be easily identified,and also,new and useful hybrid systems are found for future possible applications.

关键词： hybrid-system conceptual design automated synthesis scooter

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Synthetic Automations:A Revolution from"Stone Age"to Modern Era

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Chinese Journal of Chemistry 2023年第9期41卷 1075-1079页

作者： Guichun Fang Dian-Zhao Lin Kuangbiao Liao Guangzhou Laboratory GuangzhouGuangdong 510320China

Traditional synthesis made outstanding achievements but still suffers various drawbacks,such as manual operation,poor efficiency,and lack of *** to the development of laboratory automation,synthetic chemistry is now chasing a pavement from a labor-intensive process to intelligent ***,we highlight some of the most recent representative breakthroughs in automated synthesis and present an outlook for this *** hope this Topic can arouse chemists'interest in automated synthe-sis and drive synthetic automation to a better intelligent and automatic way.

关键词： automated synthesis Organic synthesis AutomationAl-driven Artificial intelligence Machine Learning Flow chemistry

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