Fully-automated Reaction Screening, Reaction Optimization And On-the-fly End-to-end NMR Data Analysis

Optimizing processes is an integral part of chemical research and development. The attractiveness of any chemical reaction depends on the yield and quality of the desired product, the time required for conversion, the process cost and many other factors. This is true for academic environments as well as industrial research and development in the chemical and pharmaceutical industry. E.g. Design of Experiments (DoE) or retrosynthetic algorithms are commonly applied to identify the most attractive reaction conditions. However, the traditionally manual execution of the associated experiments including data acquisition and processing is time-consuming, prone to human error, and often lacks reproducibility.

Chemspeed’s automated synthesis and process research workstations offer a sophisticated operator-independent and reproducible way to setup parallel experiments testing the variables defined in the DoE simultaneously. As the workflow does not require user intervention after the setup, the experimentation can be continuously performed beyond the working hours of the scientists or laboratory technicians. The cutting-edge synthesis and process research workstation technology allows scientists to execute and perform a variety of workflows (reaction preparation, reaction execution, work-up, analysis) in a fully automated fashion and truly mimic the final industrial production process. It provides all the flexibility to optimize integrated reaction sequences, even if a complex configuration of reactors and feed vessels is required.

NMR spectroscopy is key for the evaluation of any reactions performance as it allows for identification and quantification of starting materials, reactants, products and any by-products formed. Therefore, combining Chemspeed’s automation workstations with the cryogen-free benchtop NMR spectrometer Fourier 80 and utilizing Bruker’s Advanced Chemical Profiling software for automated NMR data processing, a one-stop-shop for chemical process optimization is formed.

High-level workflow:

1. Chemspeed’s Screening workstation executes parallelized transesterification reactions in a fully automated workflow. Similarly, coupling reactions (such as Suzuki, Buchwald, Heck, etc.) could be executed in an analogous workflow.
2. At designated intervals, the platform prepares an aliquot for analysis and the Bruker Fourier 80 benchtop NMR Spectrometer acquires the data.
3. Bruker’s Advanced Chemical Profiling (ACP) analyzes and processes the data.
4. Chemspeed’s AutoSuite software can then utilize the data feedback to adjust/optimize reaction parameters.

Key takeaways

• With Chemspeed being part of Bruker, we can now offer end-to-end coverage of the entire process optimization workflow from laboratory automation to data acquisition, analysis and management, and service
• Chemspeed’s ISYNTH (for route scouting or early process research) and AUTOPLANT (proven acceptable range driven chemical development) platforms can be configured to meet several workflows and throughput requirements. The automated workflows can be designed with data feedback decision making steps for accelerated discovery and optimization.
• Bruker’s Fourier 80 benchtop NMR spectrometer allows for sophisticated analysis side-by-side to Chemspeed’s automation workstations enabled by its compact and cryogen-free setup
• Advanced Chemical Profiling software identifies and quantifies components in NMR spectra on-the-fly and fully automated. The software provides reports and machine-readable outputs for consecutive result evaluation and subsequent parameter control with Chemspeed’s AutoSuite software.

Why Should Attend

• This webinar is perfect for scientists and industry professionals looking to enhance their automation capabilities with synthesis and process research robotics and advanced NMR technology (early process research, route scouting, chemical development). 
• Specifically, it will benefit: R&D Scientists, Senior & Principal Scientists, Principal Investigators, Laboratory Managers, NMR facility managers, R&D Managers, New Product Developers, Technology Scouts, Analytical Chemists, Chemical Engineers

Presenter: Dr. Saskia Krieg

Saskia Krieg holds a PhD in chemistry from the University of Heidelberg and has been with Bruker since 2021. As a Method Developer she focuses on industrial applications of EPR and NMR.   Her work ranges from measuring antioxidant content in food using EPR to automated spectra analysis in NMR.

Presenter: Dr. Bradley Schmidt

Bradley “Brad” Schmidt is a Business Development Manager at Chemspeed Technologies, based in the United States. With a Ph.D in Inorganic Chemistry from Iowa State University, where he focused on catalyst synthesis and reaction screening, Brad brings a strong technical foundation and user experience to his role. Starting his career as an Automation Chemist he eventually transitioned to Business Development. Brad has spent much of his time working closely with customers in the Material Science sector, helping them transition from manual workflows to automated platforms with a customer-first approach.