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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 5
BKCSDE 25(5)
May 20, 2004 

Investigation of Partial Least Squares (PLS) Calibration Performance based on Different Resolutions of Near Infrared Spectra
Hoeil Chung*, Seung-Yeol Choi, Jaebum Choo, Youngil Lee
Near infrared spectroscopy, Partial least squares (PLS), Spectral resolution, Chemometrics
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 C6-C9 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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