Apparatuses for reaction screening and optimization, and methods thereof
Inventors
Collins, Nathan • Malerich, Jeremiah • White, Jason D. • Luebke, Kevin • Rucker, Kristina • McCoy, Brian
Assignees
Publication Number
US-11885822-B2
Publication Date
2024-01-30
Expiration Date
2038-06-29
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Abstract
Embodiments in accordance with the present disclosure are directed to apparatuses used for reaction screening and optimization purposes. An example apparatus includes a plurality of reaction vessels, a dispensing subsystem, at least one reactor module, an analysis subsystem, an automation subsystem, and control circuitry. The dispensing subsystem delivers reagents to the plurality of reaction vessels for a plurality of reaction mixtures having varied reaction conditions. The at least one reactor module drives a plurality of reactions within the plurality of reaction vessels. The analysis subsystem analyzes compositions contained in the plurality of reaction vessels. The automation subsystem selectively moves the plurality of reaction vessels from a location proximal to the dispensing subsystem to the at least one reactor module based on experimental design parameters. And, the control circuitry identifies optimum reaction conditions for a target end product based on the analysis.
Core Innovation
The invention is directed to apparatuses and methods for reaction screening and optimization of synthetic routes for reaching a target end product, particularly useful in compounds such as pharmaceuticals, probes, diagnostics, and high energy materials. The apparatus includes a plurality of reaction vessels, a dispensing subsystem, at least one reactor module, an analysis subsystem, an automation subsystem, and control circuitry. The dispensing subsystem delivers varied reagents into the reaction vessels to form multiple reaction mixtures under different conditions as defined by experimental design parameters.
The reactor module drives the reactions within the vessels according to parameters such as temperature and time, and the analysis subsystem then analyzes the resulting compositions at high speed, up to one reaction per second. The automation subsystem facilitates selective movement of vessels between dispensing, reaction, and analysis modules based on experimental design. Control circuitry coordinates the entire process, identifying optimum conditions for synthesizing a target end product from analysis results and adjusting reactions in real time if necessary.
This apparatus and method address the challenge that optimizing synthetic strategies for complex organic compounds is traditionally slow and resource-intensive, often taking years of research and significant cost. The disclosed system overcomes this by enabling high-throughput, automated, parallel processing of numerous reaction conditions, with integrated feedback from real-time analytical data to rapidly determine optimal pathways and conditions for the desired compound.
Claims Coverage
The independent claims primarily focus on an apparatus and method for high-throughput reaction screening and optimization using automated, integrated handling of multiple reaction parameters for a single target end product.
Integrated apparatus for high-throughput reaction screening and optimization
The apparatus features a substrate with a plurality of reaction vessels, a dispensing subsystem configured to deliver reagents according to experimental design parameters, at least one reactor module to drive reactions under varied conditions, an analysis subsystem for rapid in situ composition analysis, an automation subsystem for selective vessel movement, and control circuitry that manages feedback control and identifies optimum reaction conditions for a single target end product based on analytic results.
Feedback control based on real-time analytical results
The invention provides control circuitry capable of adjusting reaction conditions for further optimization based on comparison between analyzed results and stored optimal product yields. Revised experimental parameters are provided to subsystems, enabling iterative optimization, with analysis performed up to one reaction per second.
Parallel processing of varied reaction conditions and individually selectable vessels
The system facilitates individually selectable vessels, enabling the automation subsystem to move specific reaction vessels to designated reactor modules or zones for exposure to different temperatures and time periods as per experimental design, supporting parallel reactions under various conditions.
Automated sealing and dispensing with diverse analytical integration
The automation subsystem includes mechanisms for sealing/unsealing vessels (with distribution chambers for vessels and caps and movable arms). The dispensing subsystem may include inkjet printers or liquid dispensers, and the analysis subsystem comprises instruments like LC-MS, DART-MS, or spectroscopic imagers for high-throughput, in situ analysis.
Method for automated optimization of synthetic reactions
A method providing experimental design parameters to automated subsystems, delivering varied reagent amounts to reaction vessels, exposing them to controlled reaction conditions (e.g., temperatures, times), and analyzing outcomes at speeds up to one reaction per second. The method identifies optimum conditions for producing the single target end product, with the ability to iteratively refine parameters based on feedback.
The claims cover an integrated, automated apparatus and method for parallel reaction screening, capable of real-time feedback-driven optimization of synthetic conditions for a known target compound, utilizing varied reagents, concentrations, temperatures, and times, along with advanced dispensing and analytical subsystems.
Stated Advantages
Reduces the time and cost associated with optimizing synthetic routes for complex organic compounds by enabling high-throughput, automated analysis and reaction screening.
Allows for optimization of multiple reaction objectives and conditions in parallel, rather than one condition at a time, increasing efficiency and scope of exploration.
Permits feedback control and iterative reaction optimization, enabling the system to rapidly identify optimal conditions for a desired end product with minimal human intervention.
Enables rapid analysis with high throughput (up to one reaction per second), significantly reducing the lead time for route optimization compared to traditional manual methods.
Documented Applications
Optimization and screening of synthetic routes for the preparation of organic compounds, including pharmaceuticals, chemical probes, diagnostics, high energy materials, and polymers.
Automated synthesis and testing of target compounds in functional assays, including the discovery of compounds with novel functions in a continuous process.
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