Reaction Lab

Software for Reaction Optimization and Scale-up Predictions

Reaction Lab™ leverages the power of mechanistic modeling, a technique that predicts reaction behavior based on fundamental physical chemistry principles. This means you can:

Ditch the Black Box: Move beyond the obscurity of Design of Experiments (DoE). Reaction Lab models, built on reaction mechanisms, provide an intuitive understanding of what truly drives your chemical reactions.
Adapt a Data-Driven Approach: Mechanistic models require only a handful of time course experiments, either from HPLC or PAT. The results are inherently scalable, allowing you to optimize reactions with just a few lab-scale experiments.
Predict performance before Production: Mechanistic models can predict and optimize your reaction using lab scale data, enabling you to predict performance before ever setting foot in the plant.
Designed by Chemists, for Chemists: Our intuitive interface simplifies model building. Simply input your data and proposed mechanism, and Reaction Lab does the rest.

Mechanistic Modeling for Confident Scale-up

Ditch guesswork and optimize reactions with confidence. Reaction Lab leverages science to streamline development.

Gather Data: Run your reaction and collect time course data using HPLC, FTIR, NMR, or calorimetry to understand reactant/product changes.
Define Mechanism: Utilize your chemical intuition and data analysis tools to input a reaction mechanism.
Build Model: Using the data and mechanism, use Reaction Lab’s fitting tools to determine if your data matches your proposed mechanism.
Predict and Optimize: Use simulation and optimization tools to explore different conditions (temperature, pressure, ratios) in silico and to identify optimal settings for yield, purity, etc.
Scale-up with Confidence: Predict performance at scale before ever setting foot in the plant. Significantly increases your chance of a successful first-time scale-up, saving you time, resources, and frustration.
Expand Beyond Batch: Reaction Lab isn't limited to simple batch processes. Use Reaction Lab to intensify your process, a model reaction performance in fed-batch and flow processes.

Reaction Lab empowers you to move beyond trial and error for efficient reaction development.

Optimize and Understand Your Reaction

Through kinetic modeling, Reaction Lab offers an in-depth understanding of how your reaction conditions influence reaction outcomes. This characterization can reveal new opportunities for process optimization which can be run in silico and verified in the lab.

Optimize Reaction Parameters:

Maximize yield, control impurities, minimize cost, and increase robustness.
Explore the impact of key parameters like reagent concentrations, temperature, reaction time, and feed rates.
Perform multi-objective optimizations, balancing several key parameters to reach a robust and reliable process.

Explore the Design Space with Confidence:

Predict the impact of scale-up issues before they happen, such as reagent overcharging and missed temperature setpoints.
Analyze trade-offs between key parameters based on your process goals. For example, estimate the impact catalyst concentration has on reaction time.
Perform pass-fail design space analysis, to reliably predict conditions conditions for successful batches, ensuring critical targets are met.

Applications and Success Stories

Reaction Lab shines across a wide range of applications, empowering you to optimize a wide variety of reactions, such as:

Hydrogenations/Carbonylations: Maximize yield and control impurities/colorant formation by determining the optimal pressure, temperature, and catalyst loadings.
Coupling Reactions such as Suzuki, Buchwald-Hartwig: Maximize yield, minimize catalyst degradation, and control impurities (such as ArH)
Peptide Chemistry: Predict activation kinetics to help understand and control partial activation, deletions, HCN formation, and racemization.
Biocatalysis: Accurately model enzyme kinetics and determine parameters such as Km, Vmax, kcat to describe and design efficient biocatalytic processes.
S_NAr Reactions: Achieve precise control over impurities for targeted product formation.
Slurry and Solid Liquid: Optimize these complex systems where mass transfer plays a critical role.

Beyond these examples, Reaction Lab tackles a vast array of chemistries and has been referenced in a wide number of peer-reviewed publications.

Modeling Made Easy

Reaction Lab goes beyond basic reaction optimization. It empowers you to tackle complex reaction systems with ease:

Designed for Chemists, Not Modelers: The user interface is built with chemists in mind. It offers easy unit conversion, smooth data import from HPLC and Process Analytical Technology (PAT) tools, and requires minimal modeling expertise.
Effortless Mass Transfer Modeling: Seamlessly incorporate mass transfer limitations, like hydrogen dissolution or solid-phase reactions, into your model. This simplifies modeling of complex systems often encountered in real-world chemistry.
Scalability Beyond DoE: Unlike data-heavy Design of Experiments (DoE) approaches, Reaction Lab leverages mechanistic modeling. This requires significantly less data and is inherently more scalable, allowing you to optimize reactions with just a few lab-scale experiments.

Reaction Lab empowers you to leverage the power of mechanistic modeling without becoming a modeling expert.

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.

Scale-up Starts with Data-Rich Experimentation

Reaction Lab was designed to integrate seamlessly with in-situ probes, including the EasySampler automated sampling system, ReactIR FTIR spectrometers, ReactRaman Raman spectrometers, and offline techniques such as HPLC and NMR. The consolidated data stream of reaction parameters and information on kinetics, reaction mechanisms, impurity profiles, and particle attributes provide critical answers when adapting lab processes to the plant. The integrated solution enables scientists to deliver life-changing products faster and more cost-efficiently.

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.”

Case Studies from Industry

Accelerated Development of Complex Chemical Processes Using Hybrid Modeling

How Reaction Lab Can Compensate for a Weaker Background in Reaction Kinetics

Reduction in Number of Experiments via Predictive Kinetic Modeling and Process Simulation

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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

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