title: Improving near-infrared prediction model robustness with support vector machine regression: a pharmaceutical tablet assay example.
abstract: Changes in raw materials and process wear and tear can have significant effects on the prediction error of near-infrared calibration models. When the variability that is present during routine manufacturing is not included in the calibration, test, and validation sets, the long-term performance and robustness of the model will be limited. Nonlinearity is a major source of interference. In near-infrared spectroscopy, nonlinearity can arise from light path-length differences that can come from differences in particle size or density. The usefulness of support vector machine (SVM) regression to handle nonlinearity and improve the robustness of calibration models in scenarios where the calibration set did not include all the variability present in test was evaluated. Compared to partial least squares (PLS) regression, SVM regression was less affected by physical (particle size) and chemical (moisture) differences. The linearity of the SVM predicted values was also improved. Nevertheless, although visualization and interpretation tools have been developed to enhance the usability of SVM-based methods, work is yet to be done to provide chemometricians in the pharmaceutical industry with a regression method that can supplement PLS-based methods.
authors.affiliation: Duquesne University Center for Pharmaceutical Technology, School of Pharmacy, 600 Forbes Avenue, Pittsburgh, PA 15282 USA.
authors.forename: Benoît
authors.initials: B
authors.lastname: Igne
authors.forename: James K
authors.initials: JK
authors.lastname: Drennen
authors.forename: Carl A
authors.initials: CA
authors.lastname: Anderson
mesh_terms: D000465:Algorithms; D002626:Chemistry, Pharmaceutical / Q000379:methods; D003198:Computer Simulation; D003627:Data Interpretation, Statistical; D004339:Drug Compounding / Q000379:methods; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D015233:Models, Statistical; D010363:Pattern Recognition, Automated / Q000379:methods*; D012044:Regression Analysis; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity; D060388:Support Vector Machine; D013607:Tablets / Q000032:analysis* / Q000737:chemistry*
chemical_list: D013607:Tablets