A support vector machine-based analysis method with wavelet denoised near-infrared spectroscopy

Abstract This paper is concerned with the rapid and non-destructive quantitative analysis of cimetidine in single intact tablets by diffuse reflectance spectroscopy. Support vector machines (SVM) are introduced to model multivariate, non-linear systems of calibration samples by radical basis functions. Short-wave near-infrared spectra ranging 760–1100 nm are processed by SVM. Wavelet method has been employed to minimize the influence of noise. Measurement errors of independent testing set by SVM compared to partial least squares (PLS) give relatively reasonable results. Experiments show that SVM with wavelet denoising pretreatment is an effective method and requires less number of calibration samples.

[1]  Paul M. Mather,et al.  Assessment of the effectiveness of support vector machines for hyperspectral data , 2004, Future Gener. Comput. Syst..

[2]  Chih-Jen Lin,et al.  LIBSVM: A library for support vector machines , 2011, TIST.

[3]  Bernhard Schölkopf,et al.  New Support Vector Algorithms , 2000, Neural Computation.

[4]  S. Poornachandra,et al.  Wavelet-based denoising using subband dependent threshold for ECG signals , 2008, Digit. Signal Process..

[5]  I. Daubechies Orthonormal bases of compactly supported wavelets , 1988 .

[6]  Wenjian Wang,et al.  A heuristic training for support vector regression , 2004, Neurocomputing.

[7]  Vladimir Vapnik,et al.  Statistical learning theory , 1998 .

[8]  Roberto Kawakami Harrop Galvão,et al.  Improvement of prediction ability of PLS models employing the wavelet packet transform: A case study concerning FT-IR determination of gasoline parameters. , 2007, Talanta.

[9]  Wenjian Wang,et al.  Determination of the spread parameter in the Gaussian kernel for classification and regression , 2003, Neurocomputing.

[10]  Fuminori Terada,et al.  Development of a New Measurement Unit (MilkSpec-1) for Rapid Determination of Fat, Lactose, and Protein in Raw Milk Using Near-Infrared Transmittance Spectroscopy , 2002 .

[11]  R. D. Jee,et al.  Meeting the International Conference on Harmonisation's Guidelines on Validation of Analytical Procedures: quantification as exemplified by a near-infrared reflectance assay of paracetamol in intact tablets. , 2000, The Analyst.

[12]  K. Kovar,et al.  Assay of effervescent tablets by near-infrared spectroscopy in transmittance and reflectance mode: acetylsalicylic acid in mono and combination formulations. , 1998, Journal of pharmaceutical and biomedical analysis.

[13]  A. Eustaquio,et al.  Quantification of paracetamol in intact tablets using near-infrared transmittance spectroscopy. , 1998, The Analyst.

[14]  Application of transmission near-infrared spectroscopy to uniformity of content testing of intact steroid tablets. , 2001, The Analyst.

[15]  Vladimir N. Vapnik,et al.  The Nature of Statistical Learning Theory , 2000, Statistics for Engineering and Information Science.

[16]  Christopher M. Bishop,et al.  Neural networks for pattern recognition , 1995 .

[17]  Minoru Maruyama,et al.  A method to make multiple hypotheses with high cumulative recognition rate using SVMs , 2004, Pattern Recognit..

[18]  Marcelo Nascimento Martins,et al.  Sub-optimal wavelet denoising of coaveraged spectra employing statistics from individual scans. , 2007, Analytica chimica acta.

[19]  Kyuya Harada,et al.  Application of near Infrared Transmittance Spectroscopy to the Estimation of Protein and Lipid Contents in Single Seeds of Soybean Recombinant Inbred Lines for Quantitative Trait Loci Analysis , 2002 .

[20]  J. Bodin,et al.  Near-infrared reflectance spectroscopy (NIRS) appears to be superior to nitrogen-based regression as a rapid tool in predicting the poultry digestible amino acid content of commonly used feedstuffs , 1998 .

[21]  A Comparison of Reflectance and Transmittance Near-Infrared Spectroscopic Techniques in Determining Drug Content in Intact Tablets , 2001, Pharmaceutical development and technology.

[22]  M. Victor Wickerhauser,et al.  Adapted wavelet analysis from theory to software , 1994 .

[23]  Ingrid Daubechies,et al.  Ten Lectures on Wavelets , 1992 .

[24]  Marcelo Blanco,et al.  NIR spectroscopy: a rapid-response analytical tool , 2002 .

[25]  Beata Walczak,et al.  Wavelets in Chemistry , 2001 .