Reaction optimization using Design of Experiment (DOE) at the NMR scale

Abstract

Scientists in the chemical industry are interested in ways to produce substances with the highest possible efficiency. Significant developments have been achieved in the past twenty years, in particular with a technique known as Design of Experiment (DOE), which differs from the traditional â??One Variable at a Timeâ? approach to optimization. The DOE approach determines what experimental factors are most influential on the yield of the reaction, then optimizes those factors. This project attempts to develop a cheap and simple way to optimize reactions. This can be achieved at microscale to reduce costs, make the method easily deployable, and simple for a large number of samples. This project uses Nuclear Magnetic Resonance (NMR) spectroscopy to observe reactions at this scale. Using NMR allows the reactions to be closely monitored as they proceed. The process can be applied to organic chemistry labs as a way to demonstrate DOE, as well as applied to other more practical synthetic challenges.