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Worked examples from our automated lab

Data for AI

Liquid Phase Dipeptide Synthesis

  • 122 data points collected across 5 variables in just 7 hours of run time
  • Trade-off between yield and material cost explored
Kinetics

Ehrfeld Nitration Step for Paracetamol Synthesis

  • 696 data points collected in an Ehrfeld reactor on a highly exothermicnitration reaction
  • Selectivity trade-offs explored and microkinetic model fitted for scale-up
Kinetics

AstraZeneca N-Acylation Kinetics Retrospective

  • From the chemicals entering our lab, 4 days to produce 224 kinetic data points and a robust microkinetic model
  • Automatic microkinetic modelling workflow improved on literature model in minutes, finding a simpler model, and quantitively fitting activation energies and pre-exponential factors for all fitted ODEs
Solvent replacement
Data for AI

Solvent Model for Pericyclic Reaction Cascade

  • 1227 data points collected across solvent environment, reaction time, and temperature variables
  • Trade-offs explored between yield, selectivity, and solvent green score (GSK)
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