Chemometrics: Theory and Application

Abstract

Chemists study the behavior of molecules and mixtures of different molecules. Henceforth these mixtures or molecules are called chemical systems or objects. As in all branches of science, the increased quantification of measurements makes mathematics increasingly important both for the analysis of the measured data and for the prediction of the behavior of yet unstudied systems. Roughly, we can distinguish 2 extremes of mathematical models employed for these purposes. The first type, best suited for rather simple systems, we can call global hard models. There are two contrasts; global-local and hard-soft. The term global is used to indicate that the models, in principle, describe the behavior of the system "everywhere". The polarization hard-soft is used mainly to describe the amount of information contained in the model. Hard models contain much information since they describe the system in terms of fundamental quantities. In addition, the deviation between the hard