Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Moving Window Principal Component Analysis for Detecting Positional Fluctuation of Spectral Changes

  • Ryu, Soo-Ryeon (Department of Chemistry, and Institute for Molecular Science and Fusion Technology, Kangwon National University) ;
  • Noda, Isao (The Procter & Gamble Company) ;
  • Jung, Young-Mee (Department of Chemistry, and Institute for Molecular Science and Fusion Technology, Kangwon National University)
  • Received : 2011.03.16
  • Accepted : 2011.05.27
  • Published : 2011.07.20
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Abstract

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

Keywords

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