ABSTRACT
ABST R AC T Recent developments in the area of integrated process and product design have shown that products can be designed in terms of their properties without committing to any specic components a priori. Although current techniques make use of group contribution method (GCM) to design molecules, there are many properties, atomic arrangements, and structures that cannot be represented using GCM. One approach to expand the capability of GCM to handle a more diverse range of solutions is to combine property clustering with decomposition techniques in a reverse problem formulation. This approach rst utilizes multivariate characterization techniques to describe a set of representative samples, and then uses decomposition techniques such as principal component analysis (PCA) and partial least squares (PLS), to nd the underlying latent variable models that describe the molecule’s properties.
