Kinetics360: Automated kinetic modelling and simulation in ReactWise

We have launched Kinetics360, adding kinetic modelling and simulation to the ReactWise platform.

Our aim is to support discovery & CMC teams from plate to plant. Our plate designer supporting library synthesis and process HTE, followed by our optimization engine providing recommendations & insights for process optimization. Kinetics360 now adds the mechanistic understanding needed to predict how a reaction will behave mechanistically under new conditions before it moves to scale.

It works in three steps:

1. Upload time-series data as an Excel or CSV file, or directly as an export from the ReactALL parallel reactor platform by @Technobis. Pairing this parallel kinetic data generation with automated model building shortens the path from experiment to mechanistic insight.
2. The algorithm automatically generates and ranks candidate kinetic models. The ranking balances goodness of fit against model complexity, so the top model explains the data without overfitting.
3. Use the chosen model to simulate how the reaction evolves at different temperatures, concentrations, and reaction times, and to optimize those conditions against objectives such as maximizing yield while minimizing impurities.

The demo attached shows the acetylation of 4-aminophenol to paracetamol: nine runs at three temperatures (ReactAll export) are used to identify the kinetic model, simulate outcomes, and optimize process conditions. Find it here.