Abstract − Analytical Sciences, 28(12), 1165 (2012).
Selection of the NIR Region for a Regression Model of the Ethanol Concentration in Fermentation Process by an Online NIR and Mid-IR Dual-Region Spectrometer and 2D Heterospectral Correlation Spectroscopy
AUTH: Takashi NISHII,* Takuma GENKAWA,*,** Masahiro WATARI,*,*** and Yukihiro OZAKI*
AFFL: *School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda 669-1337, Japan
**Faculty of Life and Environmental Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8572, Japan
***Industry Marketing Department, Yokogawa Electric Corporation, 2-9-32 Nakacho, Musashino 180-8750, Japan ABST: A new selection procedure of an informative near-infrared (NIR) region for regression model building is proposed that uses an online NIR/mid-infrared (mid-IR) dual-region spectrometer in conjunction with two-dimensional (2D) NIR/mid-IR heterospectral correlation spectroscopy. In this procedure, both NIR and mid-IR spectra of a liquid sample are acquired sequentially during a reaction process using the NIR/mid-IR dual-region spectrometer; the 2D NIR/mid-IR heterospectral correlation spectrum is subsequently calculated from the obtained spectral data set. From the calculated 2D spectrum, a NIR region is selected that includes bands of high positive correlation intensity with mid-IR bands assigned to the analyte, and used for the construction of a regression model. To evaluate the performance of this procedure, a partial least-squares (PLS) regression model of the ethanol concentration in a fermentation process was constructed. During fermentation, NIR/mid-IR spectra in the 10000 – 1200 cm−1 region were acquired every 3 min, and a 2D NIR/mid-IR heterospectral correlation spectrum was calculated to investigate the correlation intensity between the NIR and mid-IR bands. NIR regions that include bands at 4343, 4416, 5778, 5904, and 5955 cm−1, which result from the combinations and overtones of the C–H group of ethanol, were selected for use in the PLS regression models, by taking the correlation intensity of a mid-IR band at 2985 cm−1 arising from the CH3 asymmetric stretching vibration mode of ethanol as a reference. The predicted results indicate that the ethanol concentrations calculated from the PLS regression models fit well to those obtained by high-performance liquid chromatography. Thus, it can be concluded that the selection procedure using the NIR/mid-IR dual-region spectrometer combined with 2D NIR/mid-IR heterospectral correlation spectroscopy is a powerful method for the construction of a reliable regression model.
**Faculty of Life and Environmental Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8572, Japan
***Industry Marketing Department, Yokogawa Electric Corporation, 2-9-32 Nakacho, Musashino 180-8750, Japan ABST: A new selection procedure of an informative near-infrared (NIR) region for regression model building is proposed that uses an online NIR/mid-infrared (mid-IR) dual-region spectrometer in conjunction with two-dimensional (2D) NIR/mid-IR heterospectral correlation spectroscopy. In this procedure, both NIR and mid-IR spectra of a liquid sample are acquired sequentially during a reaction process using the NIR/mid-IR dual-region spectrometer; the 2D NIR/mid-IR heterospectral correlation spectrum is subsequently calculated from the obtained spectral data set. From the calculated 2D spectrum, a NIR region is selected that includes bands of high positive correlation intensity with mid-IR bands assigned to the analyte, and used for the construction of a regression model. To evaluate the performance of this procedure, a partial least-squares (PLS) regression model of the ethanol concentration in a fermentation process was constructed. During fermentation, NIR/mid-IR spectra in the 10000 – 1200 cm−1 region were acquired every 3 min, and a 2D NIR/mid-IR heterospectral correlation spectrum was calculated to investigate the correlation intensity between the NIR and mid-IR bands. NIR regions that include bands at 4343, 4416, 5778, 5904, and 5955 cm−1, which result from the combinations and overtones of the C–H group of ethanol, were selected for use in the PLS regression models, by taking the correlation intensity of a mid-IR band at 2985 cm−1 arising from the CH3 asymmetric stretching vibration mode of ethanol as a reference. The predicted results indicate that the ethanol concentrations calculated from the PLS regression models fit well to those obtained by high-performance liquid chromatography. Thus, it can be concluded that the selection procedure using the NIR/mid-IR dual-region spectrometer combined with 2D NIR/mid-IR heterospectral correlation spectroscopy is a powerful method for the construction of a reliable regression model.
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