A5005062268- Innovative Microfluidic and Catalytic Techniques Innovation
- Analytical Chemistry and Chromatography
- Process Optimization and Integration
- Microfluidic and Capillary Electrophoresis Applications
- Chemical Synthesis and Analysis
- Machine Learning in Materials Science
- Advanced Multi-Objective Optimization Algorithms
- Asymmetric Hydrogenation and Catalysis
- Advanced Control Systems Optimization
- Nanomaterials for catalytic reactions
- Meteorological Phenomena and Simulations
- Computational Drug Discovery Methods
- Extraction and Separation Processes
- Asymmetric Synthesis and Catalysis
- Climate variability and models
- Spectroscopy and Chemometric Analyses
- Chromatography in Natural Products
- Radioactive contamination and transfer
- Crystallization and Solubility Studies
- Chemical Synthesis and Reactions
- Cyclopropane Reaction Mechanisms
- Synthesis and Catalytic Reactions
- Biomedical and Engineering Education
- Glycosylation and Glycoproteins Research
- Electrowetting and Microfluidic Technologies
University of Leeds
2018-2024
ARUP Laboratories (United States)
2024
Institute of Process Engineering
2024
University of Huddersfield
2016
Automated development of chemical processes requires access to sophisticated algorithms for multi-objective optimization, since single-objective optimization fails identify the trade-offs between conflicting performance criteria. Herein we report implementation a new machine learning algorithm self-optimization, and demonstrate it in two exemplar reactions performed continuous flow. The successfully identified set optimal conditions corresponding trade-off curve (Pareto front) environmental...
Self-optimising chemical systems have experienced a growing momentum in recent years. Herein, we review algorithms used for the self-optimisation of reactions an accessible way general chemist.
There has been an increasing interest in the use of automated self-optimising continuous flow platforms for development and manufacture synthesis recent years. Such processes include multiple reactive work-up steps, which need to be efficiently optimised. Here, we report combination multi-objective optimisation based on machine learning methods (TSEMO algorithm) with multi-step reaction processes. This is demonstrated a pharmaceutically relevant Sonogashira reaction. We demonstrate how...
A universal multistage cascade CSTR has been developed that is suitable for a wide range of continuous-flow processes. Coined by our group the "Freactor" (free-to-access reactor), new reactor integrates efficiency pipe-flow processing with advanced mixing CSTR, delivering general "plug-and-play" platform which well-suited to multiphasic chemistry. Importantly, geometry easily customized accommodate reactions requiring long residence times (≥3 h tested).
The optimization of multistep chemical syntheses is critical for the rapid development new pharmaceuticals. However, concatenating individually optimized reactions can lead to inefficient syntheses, owing interdependencies between steps. Herein, we develop an automated continuous flow platform simultaneous telescoped reactions. Our approach applied a Heck cyclization-deprotection reaction sequence, used in synthesis precursor 1-methyltetrahydroisoquinoline C5 functionalization. A simple...
The consideration of discrete variables (e.g. catalyst, ligand, solvent) in experimental self-optimization approaches remains a significant challenge. Herein we report the application new mixed variable multi-objective optimization (MVMOO) algorithm for chemical reactions. Coupling MVMOO with an automated continuous flow platform enabled identification trade-off curves different performance criteria by optimizing and concurrently. This approach utilizes Bayesian methodology to provide high...
Phosphino-decorated polymer immobilised ionic liquid-stabilised PdNPs are highly efficient catalysts for the aqueous phase hydrogenation and transfer of aromatic nitro compounds in batch continuous flow.
Abstract Progress reaction profiles are affected by both catalyst activation and deactivation processes occurring alongside the main reaction. These complicate kinetic analysis of reactions, often directing researchers toward incorrect conclusions. We report application two treatments, based on variable time normalization analysis, to reactions involving processes. The first treatment allows removal induction periods or effect rate perturbations associated with from when quantity active can...
An open-source reaction simulator was designed to benchmark the performance of multi-objective optimisation algorithms using chemistry-inspired test problems, which validated an experimental self-optimisation platform.
Abstract Reactor automation is revolutionising the way new chemical processes are discovered and developed. Assigning repetitive aspects of synthesis to machines, such as experimental execution data collection, provides more time for researchers focus on critical interpretation creative problem solving. The ability autonomously prepare late‐stage intermediates complex products, rather than just simple starting materials, will play a central role in applications efficient exploration space...
Automated, closed-loop HPLC method optimization using single and multi-objective Bayesian algorithms.
For the discovery of new candidate molecules in pharmaceutical industry, library synthesis is a critical step, which size, diversity, and time to synthesise are fundamental. In this work we propose stopped-flow as an intermediate alternative traditional batch flow chemistry approaches, suited for small molecule discovery. This method exploits advantages both techniques enabling automated experimentation with access high pressures temperatures; flexibility reaction times, minimal use reagents...
Abstract The optimization of multistep chemical syntheses is critical for the rapid development new pharmaceuticals. However, concatenating individually optimized reactions can lead to inefficient syntheses, owing interdependencies between steps. Herein, we develop an automated continuous flow platform simultaneous telescoped reactions. Our approach applied a Heck cyclization‐deprotection reaction sequence, used in synthesis precursor 1‐methyltetrahydroisoquinoline C5 functionalization. A...
Abstract Downstream purification of products and intermediates is essential for the development continuous flow processes. Described herein, a study on use modular reconfigurable platform self-optimisation reactive extractions multi-step reaction-extraction The selective extraction one amine from mixture two similar amines was achieved with an optimum separation 90%, in this case, black-box optimisation approach superior to global polynomial modelling. Furthermore, methodology utilised...
Automated platforms allow for rapid, detailed screening of chemical systems.
A novel adaptive latent Bayesian optimisation (ALaBO) algorithm accelerates the development of mixed variable catalytic reactions.
The demand for efficient and sustainable chemical process development has driven significant advancements in automated droplet flow platforms, which, when coupled with high-throughput experimentation, offer powerful solutions generating synthetic libraries optimising reaction parameters. Droplet platforms allow reactions to take place on a microfluidic scale, enabling rapid optimisations. size of the is varied, technique differing from multiple pumps advanced robotics. Approaches integrate...
Abstract Progress reaction profiles are affected by both catalyst activation and deactivation processes occurring alongside the main reaction. These complicate kinetic analysis of reactions, often directing researchers toward incorrect conclusions. We report application two treatments, based on variable time normalization analysis, to reactions involving processes. The first treatment allows removal induction periods or effect rate perturbations associated with from when quantity active can...
A new hybridized algorithm that combines process optimisation with response surface mapping was developed and applied in an automated continuous flow reaction. Moreover, a photochemical cascade CSTR characterised by chemical actinometry, showing photon flux density of ten times greater than previously reported batch. The success the then evaluated aerobic oxidation sp³ C-H bonds using benzophenone as photosensitizer newly photo reactor.
Abstract A new application of Pd‐catalysed allylation is reported that enables the synthesis a range branched sp 3 ‐functionalised sulfonamides, compound class for which few methods exist. By reacting benzyl sulfonamides with allylic acetates in presence Pd 0 catalysts and base at room temperature, direct was efficiently performed, yielding products are analogues structural motifs seen biologically active small molecules. The reaction performed under mild conditions could be applied to...
An automated separation system is described for identifying the optimal conditions purifying an amine from a mixture.