Hi Daniel,
When you say "someone who does reaction optimisation" I assume you mean someone who actually does it in a lab, right? Unfortunately most of my contacts are on the software side of things. I'll reach out thought and see if I can find someone. What are you hoping to discuss? Are you looking for a beta tester?
As a side note, have you, and if not, have you thought of presenting your work at an SLAS conference or symposium?
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Ian Kerman
Data Science and AI SIG Co-Chair, SLAS
Data Science & AI Solutions Architect, Certara
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Original Message:
Sent: 02-03-2024 02:26 PM
From: Daniel Vlasits
Subject: Reaction Optimisation using AI
Hi Ian!
Yes that is very interesting, and something we're looking into, to make the tool more complete.
Do you think you know someone who does reaction optimisation we could talk to?
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Daniel Vlasits
University of Cambridge
CAMBRIDGE
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Original Message:
Sent: 02-02-2024 06:10 PM
From: Ian Kerman
Subject: Reaction Optimisation using AI
Hi Daniel,
This looks really neat. I don't do reaction optimizations myself, but I've done different kinds of DoE and optimizations; a tool like this could have been quite useful.
It's a bit outside the scope, but have you considered integrating this with a reaction planner or a retrosynthetic analysis tool? I would imagine it would be useful to see the optimizations at each step of a multi-step reaction, especially where the yield of one reaction will influence the yield of the next reaction.
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Ian Kerman
Data Science and AI SIG Co-Chair, SLAS
Data Science & AI Solutions Architect, Certara