Moving Window Principal Component Analysis for Detecting Positional Fluctuation of Spectral Changes

作者: Soo-Ryeon Ryu , Isao Noda , Young-Mee Jung

DOI: 10.5012/BKCS.2011.32.7.2332

关键词:

摘要: In this study, we proposed a new promising idea of utilizing moving window principal component analysis (MWPCA) as sensitive diagnostic tool to detect the presence peak position shift. approach, is constructed from small data segment along wavenumber axis. For each bound by narrow region, separate PCA was applied. Simulated spectra with complex spectral feature variations were analyzed explore possibility MWPCA technique. This MWPCA-based detection shift, potentially coupled 2D correlation provide additional verification, may offer an attractive solution.

参考文章(23)
R Siuda, G Balcerowska, D Aberdam, Spurious principal components in the set of spectra subjected to disturbances: I. Presentation of the problem Chemometrics and Intelligent Laboratory Systems. ,vol. 40, pp. 193- 201 ,(1998) , 10.1016/S0169-7439(97)00086-5
Frank Vogt, Karl Booksh, Influence of Wavelength-Shifted Calibration Spectra on Multivariate Calibration Models Applied Spectroscopy. ,vol. 58, pp. 624- 635 ,(2004) , 10.1366/000370204774103471
Karl S. Booksh, Christopher M. Stellman, Wendy C. Bell, Michael L. Myrick, Mathematical Alignment of Wavelength-Shifted Optical Spectra for Qualitative and Quantitative Analysis Applied Spectroscopy. ,vol. 50, pp. 139- 147 ,(1996) , 10.1366/0003702963906500
D.N. Rutledge, A.S. Barros, Durbin–Watson statistic as a morphological estimator of information content Analytica Chimica Acta. ,vol. 454, pp. 277- 295 ,(2002) , 10.1016/S0003-2670(01)01555-0
F. Cuesta Sánchez, S.C. Rutan, M.D. Gil García, D.L. Massart, Resolution of multicomponent overlapped peaks by the orthogonal projection approach, evolving factor analysis and window factor analysis Chemometrics and Intelligent Laboratory Systems. ,vol. 36, pp. 153- 164 ,(1997) , 10.1016/S0169-7439(96)00058-5
Olivier Cloarec, Marc E. Dumas, Johan Trygg, Andrew Craig, Richard H. Barton, John C. Lindon, Jeremy K. Nicholson, Elaine Holmes, Evaluation of the orthogonal projection on latent structure model limitations caused by chemical shift variability and improved visualization of biomarker changes in 1H NMR spectroscopic metabonomic studies. Analytical Chemistry. ,vol. 77, pp. 517- 526 ,(2005) , 10.1021/AC048803I
Matti Elomaa, Charles H Lochmüller, Marina Kudrjashova, Mihkel Kaljurand, Classification of polymeric materials by evolving factor analysis and principal component analysis of thermochromatographic data Thermochimica Acta. ,vol. 362, pp. 137- 144 ,(2000) , 10.1016/S0040-6031(00)00581-5
Soo Ryeon Ryu, Isao Noda, Chang-Hee Lee, Phil Ho Lee, Hyonseok Hwang, Young Mee Jung, Two-dimensional correlation analysis and waterfall plots for detecting positional fluctuations of spectral changes. Applied Spectroscopy. ,vol. 65, pp. 359- 368 ,(2011) , 10.1366/10-06114