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From Spectral Data To Chemical Knowledge
Its not just reaction monitoring...
Tue 7th Nov, University of Bath, Bath, UK
Abstracts
Jordi Bures (University of Manchester): Modern kinetic analyses for catalytic reactions
Chemistry is an experimental science, but the way to find the best solution to a chemical challenge is not always by brute-force massive screening. Actually, a knowledge-driven approach can be more effective to find the optimal solution, while providing at the same time new valuable knowledge. Detailed knowledge about reaction mechanisms is crucial to better control chemical reactions as well as to discover new processes.
The first part of the talk will present a new method that uses the distribution of catalytic species as a new indicator to quickly evaluate and in situ optimize the performance of catalysts in the conjugated addition of C-nucleophiles to enals under iminium activation. This method is able to overcome the issues related to uncontrollable variation in the reaction conditions, solving there-fore the literature discrepancies1.
The second part of the talk will discuss a novel data analysis method to elucidate the order in any reagent of a reaction using integral data2,3. This method is easy and quick to perform, and it directly uses the ubiquitous concentration against time reaction profiles.
1. Companyó, X; Burés, J. J. Am. Chem. Soc. 2017, 139, 8432–8435.
2. Burés, J. Angew. Chem. Int. Ed. 2016, 55, 16084–16087.
3. Burés, J. Angew. Chem. Int. Ed. 2016, 55, 2028–2031.
Yui Tateno (GSK): A chemist’s journey into Operational Technology Security
In this talk I would like to introduce operational technology cyber security, highlight the threats and some real life examples (wannacry and Petya). By the end of the talk I hope you will have understanding that cyber security is important and something that scientist need to pay more attention.
Stijn Wuyts & Nuria Jordana (University of Bath): Dissecting galaxies out to the cosmic frontier: spectroscopic probes in emission and absorption
Galaxies are the basic building blocks of the universe. Their baryonic life cycle is governed by a balance between gaseous inflows, star formation and violent feedback processes driving gas out of galaxies. Bath astronomers are measuring how the gas, stellar and dark matter content of galaxies evolves over cosmic time, and how the interstellar medium is enriched with heavy elements in the process. Imaging alone reveals only a tiny fraction of the information needed to piece together a galaxy's life. We will discuss the vast amounts of complementary information revealed by deep spectroscopic observations of galaxies, in emission and absorption, using the world's most powerful telescopes.
Julian Morris (CPACT, University of Strathclyde): Advances and Challenges in Process Analytical Technologies and Predictive Analytics in Process Development and Manufacturing
The presentation will set the scene by looking at pharmaceuticals development and production from a process systems viewpoint and go on to looking at the challenges for Data Analytics and the impact of process and product variability - where is the variability process or process analytics or both? The Cost of Variability and Impact on Quality will then be reviewed through an industrial case study addressing the business case for Quality. Analytical method development and validation will be discussed in terms of calibration maintenance and transfer with case studies looking at coping with multiplexed instruments, different probes and temperature-disturbed spectra using UV Spectroscopy and predictive modelling in fermentation scale-up. Finally the use of software (virtual) sensors (predictive analytics) will be discussed with some industrial case studies.
Mubina Mohamed & Graeme Clemens (AstraZeneca): The use of automation for process development and understanding
Applications of flow chemistry to deliver drug substances is on an upward trajectory and many companies like AstraZeneca are taking advantage of the benefits offered by this technology. This presentation will discuss a case study where automation in the form of the Self-Optimising Flow Reactor (SOFR) coupled with different analytical techniques such as mass spectrometry and inline-IR are utilised to gain better understanding of reactions within AstraZeneca.
Jeremy Frey (University of Southampton & RSC CICAG): GO FAIR, Go Far: Open data, Open science, Open innovation
The FAIR principles, that data should be Findable, Accessible, Interoperable, and Re-Usable (Nature https://www.nature.com/articles/sdata201618), are an attempt to move the community on from the debate on Open Access to the literature. The aim now is to address the fundamental requirement for the success of scientific methods in the need to be able to access and use the data on which new publications, theories and analyses depend. The Globally Open (GO) FAIR initiative is an attempt to stimulate the uptake of these ideas, encapsulated by the Open Science approach. I will use the GO FAIR initiative as a basis to discuss the research on open data and open science we have undertaken in Southampton in spectroscopic, imaging and crystallography research though the use of digital research notebooks as well as novel ways to disseminate data sets and expose research processes, highlighting the potential this provides for open innovation.
Clemens Minnich (S-PACT): Chemometrics – How to turn spectroscopic data into process knowledge
Chemometrics, the discipline for „metrics in chemistry“, is frequently recognised as a kind of rocket science with black boxes that turn high-dimensional data e.g. from spectroscopy into useful information for chemists or chemical engineers. With such image in mind, its importance to the information generation process is often underestimated.
The presentation will give a simplified, yet close-to-comprehensive overview of the chemometric approaches for the quantitative analysis of spectra. It will show how chemical knowledge is generated by applying suitable chemometrics to spectra recorded from chemical and related processes. Some typical applications are briefly presented to stress the chemometric approaches.
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