Reaction Design & Optimization

Several experimental methodologies can be employed in reaction optimization. In a trial and error, or one variable at a time, approach, all experimental inputs are kept constant, except one, to record a certain output. A series of reactions are performed until an optimum is determined. Another variable is then chosen, and the process repeats itself until all inputs have been probed and a set of optimal inputs have been established.

A multi-parameter, or “design of experiments”, approach varies factors simultaneously from their lowest to highest value to find optimal conditions more efficiently. The different combinations are executed in the same set of experiments. Additional experiments are run between low and high factors to determine intrinsic variability. The values can be represented in a cube to illustrate the relations between the factors and the responses. For this optimization process to be successful, attention must be paid to reproducibility by performing the reactions in a systematic manner and controlled framework.

After a viable synthetic pathway to synthesize the target molecule is found countless additional hours are put in to optimize each chemical reaction to make the product better, faster, or more efficient. Utilizing chemical reaction design optimization can lead to scientific breakthroughs more rapidly.