Kinetic Models for Chemical Process Development

Kinetic Modeling of Chemical Reactions

By quantitatively describing the reaction kinetics, kinetic models provide valuable insights into th...

development of a transfer hydrogenation controlled by nitrogen flow

Development of a Transfer Hydrogenation Controlled by Nitrogen Flow

In this presentation, we review the development of Belzutifan and how the Merck team applied concept...

Kevin Stone - Practical Application of Mechanism & Kinetics in the Development Pipeline

Practical Application of Mechanism & Kinetics in the Development Pipeline

Discover the importance of mechanism and kinetics in chemical development and learn how they can be...

實驗研究的有效設計

實驗研究的有效設計

實驗設計(DoE)提供了通過同時檢查多個因素的方法來單獨檢查每個反應參數的替代方法,從而識別相關因素和它們之間的相互作用。

late stage process development of Nemtabrutinib (MK-1026) at msd

Webinar: Late-Stage Pharmaceutical Development of Nemtabrutinib (MK-1026) at MSD

Morgan Crawford of MSD Corp. presents a case study describing the utilization of data-rich experimen...

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

What is a mechanistic model?

What is the difference between a mechanistic model vs organic model?

What is the difference between a mechanistic model vs empirical model?