Discovering chemistry with chemometrics

Abstract Rutan, S.C., 1992. Discovering chemistry with chemometrics. Chemometrics and Intelligent Laboratory Systems , 15:137–141. This article reviews two examples of the use of chemometric methods, where previously unsuspected chemical behavior has been characterized. In the first example, factor analysis allowed the spectroscopic characteristics of a lanthanide chelate to be isolated, despite the fact that the mixed ligand complex could not be physically separated from interfering complexes. In the second case, an adaptive Kalman filter was used to develop an improved model for gas-liquid partitioning behavior. In both cases, new chemical information was obtained about the systems under investigation. Future work in this group will involve the use of similar approaches to gain an improved understanding of liquid phase interactions.