Chemometrics in the real world

摘要

Abstract: Spectroscopy, in particular mid-infrared spectroscopy, has only recently begun to realize its full potential as a means of monitoring manufacturing processes. Its progress is not only a result of technological improvements, but also a result of the development and application of advanced methods of data processing. Chemometrics, the combination of chemistry and mathematical and statistical techniques, has made it possible to solve problems that would have been considered impossible several years ago. As the field has developed the emphasis has been on the mathematics and statistics, sometimes at the expense of chemistry. The discussion focuses on two topics where an understanding of the problem and the chemistry involved can lead to better, more robust quantitative method. The first is calibration design where several two and three component systems are used as examples to evaluate alternative designs. The second is the choice of quantitative algorithm. Several examples are used to assess the effect of component interactions and the presence of unidentified components on the performance of common quantitative approaches.!0