title: Detecting the quality of glycerol monolaurate: a method for using Fourier transform infrared spectroscopy with wavelet transform and modified uninformative variable elimination.
abstract: 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 from 7366 to 163. Finally, the 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.
authors.affiliation: College of Biosystems Engineering and Food Science, Zhejiang University, 268 Kaixuan Road, Hangzhou 310029, China.
authors.forename: Xiaojing
authors.initials: X
authors.lastname: Chen
authors.forename: Di
authors.initials: D
authors.lastname: Wu
authors.forename: Yong
authors.initials: Y
authors.lastname: He
authors.forename: Shou
authors.initials: S
authors.lastname: Liu
mesh_terms: D000465:Algorithms; D003627:Data Interpretation, Statistical; D005990:Glycerol / Q000032:analysis / Q000737:chemistry; D007848:Laurates / Q000032:analysis*; D007850:Lauric Acids / Q000032:analysis / Q000737:chemistry; D016018:Least-Squares Analysis; D050178:Monoglycerides / Q000032:analysis*; D011786:Quality Control; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods* / Q000592:standards
chemical_list: D007848:Laurates; D007850:Lauric Acids; D050178:Monoglycerides; C030358:lauric acid; C020777:monolaurin; D005990:Glycerol