Chemometrics in Environmental Chemistry - Applications by H. Hobert (auth.), Professor Dr. Jürgen Einax (eds.)

By H. Hobert (auth.), Professor Dr. Jürgen Einax (eds.)

Pattern acceptance and different chemometrical concepts are vital instruments in reading environmental facts. This quantity offers authoritatively state of the art functions of measuring and dealing with environmental information. The chapters are written by means of major experts.

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Some inaccuracies occurred in this evaluation due to misclassification of some spectra, since the same classifier was used as in the classification and identification system described above [18]. The largest number of inaccuracies occurred with spectra of highly fragmented compounds of classes not included in the training set of spectra. This article will discuss the design, derivation and evaluation of the latest revised classification, molecular weight prediction and identification system. The pattern recognition classifier and exclusion filters have been redesigned and rederived and combined with newly derived molecular weight predictors for each class [25, 26].

The classification results show the rules and filters are valid even in this extreme test but can not cope with all of the unusual chemical structures. The identification results verified the effectiveness of the filters since none of the 99 spectra was misidentified as a target compound. 0 Da for molecular weight estimates and 97% classification and identification accuracies can be attained with the present system, even well outside the original domain. To further evaluate the expert system 400 mass spectra of compounds of primarily pharmaceutical interest were used to evaluate the present system.

5 times the standard deviation for a normal distribution. The probable error for the unknown class was ± 5 Da and for all other classes. ca. ± I Da. Exclusion Filters Molecular Weight Filter After passing through the classification module, a spectrum was either directed to one ofthe five main class modular routes or to the unknown route. If the latter occurred, the spectrum passed to the unknown class molecular weight estimator and the appropriate message was displayed with the estimated molecular weight and lower limit.

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