Chemometrics in Practical Applications by Kurt Varmuza

By Kurt Varmuza

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Supervised pattern recognition procedures for discrimination of whiskeys from Gas chromatography/Mass spectrometry congener analysis. Journal of Agricultural and Food Chemistry. Vol. 54, pp. 1982-1989. ISSN:0021-8561 Grubbs, F. (1969). Procedures for detecting outlying observations in samples. Technometrics. Vol. 11, pp. 1-21. R. Less than obvious: Statistical treatment of data below the detection limit. Environmental Science & Technology. Vol. 24, pp. 1766-1774. C. E. (1978). The hat matrix in regression and ANOVA.

A leisurely look at the bootstrap, the jacknife and cross validation. The American Statiscian. Vol. 37, pp. 36-48. J. L. (1998). Outlier detection in multivariate analytical chemical data. Analytical Chemistry. Vol. 70, pp. 2372-2379. ; Barcelo-Vidal, C. (2003). Isometric logratio transformation for compositional data analysis. Mathematical Geology. Vol. 35, pp. 279-300. J. R. (1995). Classification of near-infrared spectra using wavelength distances: Comparisons to the Mahalanobis distance and Residual Variance methods.

Pruning is a heuristic method to feature selection by building networks that do not use those variables as inputs. , 1998). Genetic algorithms are also very useful for feature selection in fast methods such as PLS (Leardi & Lupiañez, 1998). 6. , 2005), and Probabilistic Neural Networks (PNN) (Streit & Luginbuhl, 1994). Recently, new special classification techniques arose. A procedure called Classification And Influence Matrix Analysis (CAIMAN) has been introduced by Todeschini et al (2007). The method is based on the leverage matrix and models each class by means of the class dispersion matrix and calculates the leverage of each sample with respect to each class model space.

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