- “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.”
Predict Reaction Performance with Kinetic Modeling
Reaction Lab™ is a kinetic modeling software, developed for process development chemists and engineers with no previous background in the area. The software enables the user to combine their chemistry insight with routinely collected experimental data and turn this into a mechanistic understanding of the main reaction steps that form products and impurities.
With this knowledge, the user can speed up the development and optimization of organic synthesis reactions.
Avoid Unnessary Experiments
Reaction Lab supports an efficient, innovation-driven process development workflow centered around transforming high-quality data into unique process understanding. A library of kinetic models enables exploration of the design space without running multiple experiments.
The powerful modeling tools in Reaction Lab include modules for:
- kinetic fitting
- running “what if?” kinetic simulations
- automated optimization, and
- exploring the “design space” in-silico
Optimize Reaction Performance
Through kinetic modeling, Reaction Lab offers an in-depth understanding of the reaction yield, selectivity, and catalyst deactivation. This characterization can reveal new opportunities for process optimization which can be run in-silico and verified in the lab.
To facilitate these insights, Reaction Lab:
- Integrates with information from ELN and common chemist tools such as ChemDraw®
- Works with any time-series data, such as IR or HPLC
Reaction Lab makes modeling the impact of critical process parameters on reaction kinetics fast and easy. This understanding can then be leveraged to deliver first-right-time campaigns of the expected yield and quality.
Reaction Lab software builds and solves the necessary equations, allowing users to focus on understanding their chemistry.
Explore New Technology
Kinetic models developed in batch conditions can be used to investigate running a process at scale in traditional batch reactors or in alternative technologies, such as flow reactors without having to buy and install new equipment. This easy-to-learn modeling environment can be deployed on any PC or laptop running Windows 8 or higher.
Access to Full Knowledge Base
With Reaction Lab, you get access to our full Knowledge Base with a wealth of content including:
- Template models
- Training material
- Guidance documents
- Links to hundreds of peer-reviewed journal articles using Scale-up Suite tools for modeling success
Free training sessions are also available so you get the most out of your software.
Reaction Lab FAQs
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
Improve Process Development, Optimization, and Scale-up With Real-Time Crystal Population Measurement
Automate Dosing and Run Highly Exothermic Reactions Unattended
Connecting the Dots Between Benchtop and In-situ Process Analysis