Reaction Lab | Chemical Kinetics Modeling Software

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Customer Testimonials

  • “This could be the missing piece in getting more scientists to model.”
  • “Reaction Lab will become the standard for kinetic modeling soon enough…”
  • “I really like the idea of then using the model to build a ‘virtual’ DoE space to help evaluate process robustness.”
  • “One word on Reaction Lab: WOW!”
  • “To me this approach is far more intuitive and I think far better than a statistical DoE type approach.”

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

Scale-up of Batch Crystallization From Lab to Plant

Batch Crystallizer Scale-Up and Design

Improve Process Development, Optimization, and Scale-up With Real-Time Crystal Population Measurement

Dosing in Chemical Development

Safe, Unattended Dosing in Chemical Development & Scale-up

Automate Dosing and Run Highly Exothermic Reactions Unattended

Lubrizol Process Development and Scale-up

Lubrizol's Efficient Scale-Up & Process Control

Connecting the Dots Between Benchtop and In-situ Process Analysis

Effective Design of Experiment Studies

Effective Design of Experiment Studies

DoE For Innovative Chemical Development in the Lab