Setting Up an Optimization

Outline

1. Define the reaction scheme.
2. Set continuous, categorical, and discrete parameter spaces.
3. Configure objectives and weights.
4. Add impurity or regulatory constraints.
5. Run the first iteration and review the suggested next experiment.

Worked example

Use a simple temperature and concentration optimization so the user can understand the mechanics before adding catalyst, solvent, or time variables.

Field	Example
Reaction	Simple model coupling reaction.
Continuous parameter	Temperature: 40-100 C.
Continuous parameter	Concentration: 0.05-0.50 M.
Objective 1	Maximize yield.
Objective 2	Minimize impurity A.
Constraint	Impurity A must remain below the selected ICH threshold.

First iteration review

After the first iteration, explain why MolTrace recommends the next experiment. The page should show the recommendation card, the predicted objective values, the uncertainty band, and the accept/modify/reject rationale field.

This guide can later be expanded with a Buchwald-Hartwig coupling example after the process chemist has reviewed the chemistry and screenshots.