Reaction Lab | Chemical Kinetics Modeling Software

What does Reaction Lab do?

Reaction Lab fits a mechanistic approach to understanding organic synthesis chemistry, which provides critical guidance to identify process conditions that are robust, maximize yield and minimize impurity formation.

Routinely collected time series data from PAT and offline analytical sources are combined with the chemist’s underlying knowledge to fit kinetic expressions to the main steps for each reaction.  

Reaction Lab brings this powerful mechanistic insight via kinetic modeling to chemists because:

  • The tool is developed for chemists with no previous experience in kinetic modeling
  • No mathematical equations need to be written by the user, enabling the chemist to focus on using their data and applying their chemistry knowledge, not on model-building
  • Easy to use Fitting, Simulation, Optimization, and Design Space modules help extract data’s full value and provide critical guidance to future experimental work and scale-up studies

What template models does Reaction Lab include?

Reaction Lab template models include:

  • Biphasic liquid-liquid reaction (e.g. Schotten-Baumann reaction)
  • Biphasic solid-liquid reaction (eg. Diels-Alder reaction)
  • Catalytic hydrogenation (e.g. nitrile reduction)
  • Dehydration (e.g. deprotonation of a diprotic acid)
  • Feb-batch telescoped reaction (e.g. Wittig Olefination)
  • Heck reaction
  • Heterogeneous solid-liquid reaction (e.g. aldol condensation)
  • Mitsonubu reaction
  • pH-sensitive reaction (e.g. amine acylation)
  • Phase transfer catalysis
  • Suzuki coupling