Chemometrics test optimization

In this paper, for the first time a chemometric model based on the application of a partial-least-squares (PLS-2) method is proposed fort he resolution of a complex artificial sweetener mixture Ace-K, Sac, Apt) and Vit C have been tested to check to abilities of PLS optimized model. Also the possibility of analyzing powdered drinks (Sahlep and Tang) are shown (Fig. 33.1). 

The term chemometrics was hrst coined in 1971 to describe the growing use of mathematical models, statistical principles, and other logic-based methods in the held of chemistry and, in particular, the held of analytical chemistry. Chemometrics is an interdisciplinary held that involves multivariate statistics, mathematical modeling, computer science, and analytical chemistry. Some major application areas of chemometrics include (1) calibration, validation, and signihcance testing (2) optimization of chemical measurements and experimental procedures and (3) the extraction of the maximum of chemical information from analytical data. 

These methods are aimed at projecting the original data set from a high-dimensional space onto a line, a plane, or a three-dimensional coordinate system. Perhaps the best way would be to have a mathematical procedure that allows you to sit before the computer screen pursuing the rotation of the data into all possible directions and stopping this process when the best projection, that is, optimal clustering of data groups, has been found. In fact, such methods of projection pursuits already exist in statistics and are tested within the field of chemometrics. 

A chemometric approach where the /ty-values of forty-seven flavonoids in seven TLC systems were studied using principal component and cluster analyses, has made it possible to choose the minimum number of chromatographic systems needed to perform the best separation (20). Another method (the PRISMA model) based on Snyder s solvent selectivity triangle has been described to aid mobile phase optimization (21). This model is reported to give good separation of flavonol glycosides from Betula spp. (1). When tested in our laboratory no improvements were obtained in comparison with established systems (22) such as the solvent ethyl acetate-formic acid-acetic acid-water (100 11 11 27) on silica support, which can be used for separation of a wide range of flavonoids. 

---