Comparison of the Performance of Different Discriminant Algorithms in Analyte Discrimination Tasks Using an Array of Carbon Black−Polymer Composite Vapor Detectors

• Published in: Analytical chemistry (Washington) Vol. 73; no. 2; pp. 321 - 331
• Main Authors: Vaid, Thomas P, Burl, Michael C, Lewis, Nathan S
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 15.01.2001
• Subjects: Algorithms; Black carbon; Carbon; Chemistry; Composite materials; Polymers; Vapors
• ISSN: 0003-2700; 1520-6882
• DOI: 10.1021/ac000792f

An array of 20 compositionally different carbon black−polymer composite chemiresistor vapor detectors was challenged under laboratory conditions to discriminate between a pair of extremely similar pure analytes (H2O and D2O), compositionally similar mixtures of pairs of compounds, and low concentrations of vapors of similar chemicals. Several discriminant algorithms were utilized, including k nearest neighbors (kNN, with k = 1), linear discriminant analysis (LDA, or Fisher's linear discriminant), quadratic discriminant analysis (QDA), regularized discriminant analysis (RDA, a hybrid of LDA and QDA), partial least squares, and soft independent modeling of class analogy (SIMCA). H2O and D2O were perfectly classified by most of the discriminants when a separate training and test set was used. As expected, discrimination performance decreased as the analyte concentration decreased, and performance decreased as the composition of the analyte mixtures became more similar. RDA was the overall best-performing discriminant, and LDA was the best-performing discriminant that did not require several cross-validations for optimization.