期刊
ANALYTICA CHIMICA ACTA
卷 638, 期 1, 页码 16-22出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.aca.2009.02.002
关键词
Fourier transform infrared spectroscopy; Glycerol monolaurate; Partial least squares; Wavelet transform; Uninformative information elimination; Simulated annealing; Nondestructive measurement
资金
- National Science and Technology Support Program [2006BAD10A0403, 2006BAD10A09]
- 863 National High-Tech Research and Development Plan [2007AA10Z210]
- Higher Education Institutions of MOE, RR.C.
- Natural Science Foundation of China [30671213]
Glycerol monolaurate (GML) products contain many impurities, such as lauric acid and glucerol. The GML content is an important quality indicator for GML production. A hybrid variable selection algorithm,which is a combination of wavelet transform (WT) technology and modified uninformative variable eliminate (MUVE) method, was proposed to extract useful information from Fourier transform infrared (FT-IR) transmission spectroscopy for the determination of GML content. FT-IR spectra data were compressed by WT first; the irrelevant variables in the compressed wavelet coefficients were eliminated by MUVE. In the MUVE process, simulated annealing (SA) algorithm was employed to search the optimal cutoff threshold. After the WT-MUVE process, variables for the calibration model were reduced front 7366 to 163. Finally, tire retained variables were employed as inputs of partial least squares (PLS) model to build the calibration model. For the prediction set, the correlation coefficient (r) of 0.9910 and root mean square error of prediction (RMSEP) of 4.8617 were obtained. The prediction result was better than the PLS model with full-spectra data. It was indicated that proposed WT-MUVE method Could not only make the prediction More accurate, but also make the calibration model more parsimonious. Furthermore, the reconstructed spectra represented the projection of the selected wavelet coefficients into the original domain, affording the chemical interpretation of the predicted results. It is Concluded that the FT-IR transmission spectroscopy technique with the proposed method is promising for the fast detection of GML content. (c) 2009 Elsevier B.V. All rights reserved.
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