By Kurt Varmuza
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Additional resources for Chemometrics in Practical Applications
But the influences of these factors are hidden behind the analytical measurements and only can be inferred and uncover by using suitable chemometric procedures. Chemometrics is a term originally coined by Svante Wold and could be defined as "The art of extracting chemically relevant information from data produced in chemical experiments" (Wold, 1995). Besides, chemometrics can be also defined as the application of mathematical, statistical, graphical or symbolic methods to maximize the chemical information which can be extracted from data (Rock, 1985).
However, the performance rate obtained for validating the decision rule could be misleading because they do not consider the number of false positive and false negative for each class. These two concepts provide a deep knowledge of the classes’ space. , 2006) for validating the decision rule. The SENS of a class corresponds to the rate of evaluation objects belonging to the class that are correctly classified, and the SPEC of a class corresponds to the rate of evaluation objects not belonging to the class that are correctly considered as belonging to the other classes.
Accordingly, we can consider CVA equivalent to LDA and PLS-DA equivalent to PDA. Researchers should be aware of apply the proper methods according to the nature and goals of the chemical problem. As Daszykowski and Walczak pointed out in his excellent survey (Daszykowski & Walczak, 2006), in many applications, unsupervised methods such as PCA are used for classification purposes instead of the supervised approach. If the data set is well structured, then PCA-scores plot can reveal grouping of patterns with different origin, although the lack of these groups in the PCA space does not necessarily mean that there is no statistical difference between these samples.