automation – UK Catalysis Hub

Posts tagged "automation"

Complexity in Pd–Catalyzed Cross-Couplings: Uncovering Competing Catalytic Cycles Through High Throughput Experimentation and Rich Data Analysis of Reaction Outcomes

In this Webinar I will discuss the complexity associated with some Pd-catalyzed cross-coupling reactions (e.g. in terms of Pd catalyst speciation and reaction outcomes). I will then describe how we have used the Chemspeed ISYNTH platform, in tandem with other techniques and methods, to examine a complicated Pd-catalyzed cross-coupling involving the reaction…

Automating Chemical HTE workflow and dataflow

This presentation will look at some of the challenges and progress made in automating Chemical HTE and associated flow of data between systems. Biography Simon gained his MChem in Chemistry from the University of York in 2002 and has spent the majority of his career in AstraZeneca’s Chemical Development department.…

Flexible Automation: A New Approach to Meet Evolving Challenges

Automated executions of chemical synthesis and discovery has risen as a critical enabling technology. New tools combining advanced robotics with experiment planning by machine learning, known as self-driving labs, are now attainable. However, the optimal deployment of these technologies remains under development, requiring a recursive design-make-build cycle dedicated to tuning…

Providing accurate chemical reactivity prediction with ML models

Numerous disciplines, such as image recognition and machine translation, have been revolutionized by using machine learning (ML) to leverage big data. In organic synthesis, providing accurate chemical reactivity prediction with ML models could assist chemists with reaction prediction, optimization, and mechanistic interrogation. This talk will cover the Doyle group’s efforts…

Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening

Chromatographic Data are the main source of information for any work involving the synthesis or analysis of small molecules – We have developed a software package for the analysis of chromatographic data termed MOCCA. It allows the export of data from the acquisition instruments to a vendor-independent and non-proprietary data…

Developing tools to discover and optimise complex chemical systems

The synthesis of molecular materials and supramolecular systems is challenging – in part because their formation and self-assembly is strongly influenced by reaction environment. We use three approaches to control supramolecular synthesis and/or self-assembly: 1) tuning the building blocks;1 2) varying the interaction strength between building blocks,2and 3) controlling the reaction…

Accelerating open shell transition metal catalyst discovery with machine learning

The vast space of all theoretical open shell transition metal catalysts challenges conventional experimentation or computation (i.e., with density functional theory, DFT). I will describe how we have built tailored representations for accelerating the prediction of open shell transition metal complex properties and subsequently extended this effort to prediction of…

Data-driven workflows to guide experiments and understand ligand effects in catalysis

Traditionally, discovery in catalysis is an empirical process that is mostly reliant on human knowledge and intuition and often involves extensive, iterative trial-and-error screening rather than quantitative predictions. This is a consequence of the very large and highly multidimensional search space where even minor changes in the catalyst structures can…

Trickle Bed Reactors An Emerging Technology In Pharma

Since the 1930s, fixed bed reactors (FBR) have been operated for continuous hydrogenation reactions in the petrochemical/fine chemical industries, with publications each year detailing engineering principles, scientific breakthroughs, equipment design and setup, from these industries. Only in the last two decades, FBR have started to be utilized in the pharmaceutical…

Watch now – The impact of automation and digital chemistry on catalysis

When: 2 – 3 November, 11:45 – 17:25 GMTWhere: Online The UK Catalysis Hub and Centre for Rapid Online Analysis of Reactions (ROAR) hosted a virtual meeting to discuss the impact of automation and digital chemistry on catalysis. The discovery, design and optimisation of catalysed reactions are undergoing profound and…

Tag: automation