An Introduction to Closed-Loop Process Optimization and Online Analysis

[1]  Christopher A. Hone,et al.  Rapid multistep kinetic model generation from transient flow data† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6re00109b Click here for additional data file. , 2016, Reaction chemistry & engineering.

[2]  Michael W. George,et al.  Real-Time Feedback Control Using Online Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy for Continuous Flow Optimization and Process Knowledge , 2013, Applied spectroscopy.

[3]  Jonathan Grizou,et al.  Human versus Robots in the Discovery and Crystallization of Gigantic Polyoxometalates , 2017, Angewandte Chemie.

[4]  E. Hines,et al.  Combining Gaussian processes, mutual information and a genetic algorithm for multi-target optimization of expensive-to-evaluate functions , 2014 .

[5]  Ivan A Gargurevich Foundations of Chemical Kinetic Modeling, Reaction Models and ReactorScale-Up , 2016 .

[6]  Ryan L. Hartman Managing Solids in Microreactors for the Upstream Continuous Processing of Fine Chemicals , 2012 .

[7]  Alexei Lapkin,et al.  Self-optimisation and model-based design of experiments for developing a C–H activation flow process , 2017, Beilstein journal of organic chemistry.

[8]  Claire S. Adjiman,et al.  Design of solvents for optimal reaction rate constants , 2007 .

[9]  N. Kockmann,et al.  Microreactor Technology and Continuous Processes in the Fine Chemical and Pharmaceutical Industry: Is the Revolution Underway? , 2008 .

[10]  Paul M. Murray,et al.  The application of design of experiments (DoE) reaction optimisation and solvent selection in the development of new synthetic chemistry. , 2016, Organic & biomolecular chemistry.

[11]  Klavs F Jensen,et al.  Integrated microreactors for reaction automation: new approaches to reaction development. , 2010, Annual review of analytical chemistry.

[12]  Paul Watts,et al.  Improved method for kinetic studies in microreactors using flow manipulation and noninvasive Raman spectrometry. , 2011, Journal of the American Chemical Society.

[13]  Elizabeth Farrant,et al.  Integrated Synthesis and Testing of Substituted Xanthine Based DPP4 Inhibitors: Application to Drug Discovery. , 2013, ACS medicinal chemistry letters.

[14]  N. Kockmann,et al.  Enabling continuous-flow chemistry in microstructured devices for pharmaceutical and fine-chemical production. , 2008, Chemistry.

[15]  Leroy Cronin,et al.  A flow-system array for the discovery and scale up of inorganic clusters. , 2012, Nature chemistry.

[16]  Leroy Cronin,et al.  Non-equilibrium dynamic control of gold nanoparticle and hyper-branched nanogold assemblies , 2014 .

[17]  Alan Armstrong,et al.  The flow's the thing..or is it? Assessing the merits of homogeneous reactions in flask and flow. , 2010, Angewandte Chemie.

[18]  Taylor D. Sparks,et al.  High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds , 2016 .

[19]  Marcus Baumann,et al.  An overview of the synthetic routes to the best selling drugs containing 6-membered heterocycles , 2013, Beilstein journal of organic chemistry.

[20]  George R. Famini,et al.  Using theoretical descriptors in quantitative structure activity relationships: Some physicochemical properties , 1992 .

[21]  Evor L. Hines,et al.  Application of dimensionality reduction to visualisation of high-throughput data and building of a classification model in formulated consumer product design , 2012 .

[22]  Yong-kui Sun,et al.  Applying Statistical Design of Experiments and Automation to the Rapid Optimization of Metal-Catalyzed Processes in Process Development , 2005 .

[23]  Jens R. Rostrup-Nielsen,et al.  Reaction kinetics and scale-up of catalytic processes , 2000 .

[24]  Tony W. T. Bristow,et al.  On-line Monitoring of Continuous Flow Chemical Synthesis Using a Portable, Small Footprint Mass Spectrometer , 2014, Journal of The American Society for Mass Spectrometry.

[25]  Hod Lipson,et al.  Distilling Free-Form Natural Laws from Experimental Data , 2009, Science.

[26]  Brandon J. Reizman,et al.  An Automated Continuous-Flow Platform for the Estimation of Multistep Reaction Kinetics , 2012 .

[27]  Martyn Poliakoff,et al.  Adaptive Process Optimization for Continuous Methylation of Alcohols in Supercritical Carbon Dioxide , 2011 .

[28]  John F. Hartwig,et al.  A Simple, Multidimensional Approach to High-Throughput Discovery of Catalytic Reactions , 2011, Science.

[29]  Dominique M. Roberge,et al.  Microreactor Technology: A Revolution for the Fine Chemical and Pharmaceutical Industries? , 2005 .

[30]  Christopher K Prier,et al.  Discovery of an α-Amino C–H Arylation Reaction Using the Strategy of Accelerated Serendipity , 2011, Science.

[31]  Marwin H. S. Segler,et al.  Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction. , 2017, Chemistry.

[32]  Ettore Novellino,et al.  Continuous Flow Synthesis of Thieno[2,3-c]isoquinolin-5(4H)-one Scaffold: A Valuable Source of PARP-1 Inhibitors , 2014 .

[33]  Takeshi Kawase,et al.  Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells. , 2014, Physical chemistry chemical physics : PCCP.

[34]  G. R. Hext,et al.  Sequential Application of Simplex Designs in Optimisation and Evolutionary Operation , 1962 .

[35]  Renato Paludetto,et al.  Scale up of chemical reactors , 1997 .

[36]  Claudio Battilocchio,et al.  A Novel Internet-Based Reaction Monitoring, Control and Autonomous Self-Optimization Platform for Chemical Synthesis , 2015 .

[37]  Leroy Cronin,et al.  Discovery of gigantic molecular nanostructures using a flow reaction array as a search engine , 2014, Nature Communications.

[38]  Alexandr Zubov,et al.  Closed-Loop Multitarget Optimization for Discovery of New Emulsion Polymerization Recipes , 2015, Organic process research & development.

[39]  Klavs F Jensen,et al.  Feedback in Flow for Accelerated Reaction Development. , 2016, Accounts of chemical research.

[40]  Kenneth Levenberg A METHOD FOR THE SOLUTION OF CERTAIN NON – LINEAR PROBLEMS IN LEAST SQUARES , 1944 .

[41]  A A Lapkin,et al.  Automation of route identification and optimisation based on data-mining and chemical intuition. , 2017, Faraday discussions.

[42]  Soo Khean Teoh,et al.  Practical Assessment Methodology for Converting Fine Chemicals Processes from Batch to Continuous , 2016 .

[43]  A. Gambin,et al.  Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient? , 2017, Scientific Reports.

[44]  Marwin H. S. Segler,et al.  Modelling Chemical Reasoning to Predict Reactions , 2016, Chemistry.

[45]  Steven V Ley,et al.  Continuous flow chemistry: a discovery tool for new chemical reactivity patterns. , 2014, Organic & biomolecular chemistry.

[46]  Geoffrey R Akien,et al.  Online quantitative mass spectrometry for the rapid adaptive optimisation of automated flow reactors , 2016 .

[47]  Regina Barzilay,et al.  Prediction of Organic Reaction Outcomes Using Machine Learning , 2017, ACS central science.

[48]  M. W. George,et al.  Remote-controlled experiments with cloud chemistry. , 2015, Nature chemistry.

[49]  Alexei Lapkin,et al.  Automatic discovery and optimization of chemical processes , 2015 .

[50]  A. deMello,et al.  Intelligent routes to the controlled synthesis of nanoparticles. , 2007, Lab on a chip.

[51]  Neal G. Anderson,et al.  Design of Experiments (DoE) and Process Optimization. A Review of Recent Publications , 2015 .

[52]  Klavs F Jensen,et al.  "Batch" kinetics in flow: online IR analysis and continuous control. , 2013, Angewandte Chemie.