Wavenumber selection based on Singular Value Decomposition for sample classification

The dissemination of falsified medicines is a public health risk. Techniques such as attenuated total reflectance Fourier transform infrared (ATR -FTIR) spectroscopy are commonly adopted for fraudulent drug detection. However, the spectrum generated by the ATR-FTIR typically results in hundreds of wavenumbers, reducing the performance of classification methods aimed at discriminating between authentic and falsified medicines. This article proposes a novel method for selecting a reduced size subset of wavenumbers that improves the classifier performance. The singular value decomposition SVD is used to generate a wavenumber importance index. An iterative process creates k -nearest neighbor (KNN) models by adding the wavenumbers in a decreasing order according to the importance index. Wavenumbers that increase classification accuracy are selected. When applied to Cialis (R) ATR-FTIR data, the proposed approach retained average 0.51% of the original wavenumbers with 100% accurate classifications; as for the Viagra (R) data set, the method yielded perfect classifications retaining average 0.17% of the original wavenumbers. (c) 2020 Elsevier B.V. All rights reserved.