Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Investigation of Partial Least Squares (PLS) Calibration Performance based on Different Resolutions of Near Infrared Spectra

  • Chung, Hoe-Il (Department of Chemistry, College of Natural Sciences, Hanyang University) ;
  • Choi, Seung-Yeol (Department of Chemistry, College of Science and Technology, Hanyang University) ;
  • Choo, Jae-Bum (Department of Chemistry, College of Science and Technology, Hanyang University) ;
  • Lee, Young-Il (Dongbu Advanced Research Institute, Chemical Analysis Team)
  • Published : 2004.05.20
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Abstract

Partial Least Squares (PLS) calibration performance has been systematically investigated by changing spectral resolutions of near-infrared (NIR) spectra. For this purpose, synthetic samples simulating naphtha were prepared to examine the calibration performance in complex chemical matrix. These samples were composed of $C_6-C_9$ normal paraffin, iso-paraffin, naphthene, and aromatic hydrocarbons. NIR spectra with four different resolutions of 4, 8, 16, and 32$cm^{-1}$ were collected and then PLS regression was performed. For PLS calibration, five different group compositions (such as total paraffin content) and six different pure components (such as benzene concentration) were selected. The overall results showed that at least 8$cm^{-1}$ resolution was required to resolve the complex chemical matrix such as naphtha. It was found that the influence of resolution on the PLS calibration was varied by the spectral features of a component.

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