We applied near-infrared(NIR)spectroscopy with chemometrics for the rapid and reagent-fee analysis of serum urea nitrogen(SUN).The modeling is based on the average effect of multiple sample partitions to achieve param...We applied near-infrared(NIR)spectroscopy with chemometrics for the rapid and reagent-fee analysis of serum urea nitrogen(SUN).The modeling is based on the average effect of multiple sample partitions to achieve parameter selection with stability.A multiparameter optimization platform with Norris derivative filter-partial least squares(Norris-PLS)was developed to select the most suitable mode(d=2,s=33,g=15).Using equidistant combination PLS(EC-PLS)with four parameters(initial wavelength I,number of wavelengths N,number of wavelength gaps G and latent variables LV),we performed wavelength screening after eliminating high-absorption wavebands.The optimal EC-PLS parameters were I=1228 nm,N=26,G=16 and LV=12.The root-mean square error(SEP),correlation coefficient(R_(p))for prediction and ratio of performance-to-deviation(RPD)for validation were 1.03 mmol L^(-1),0.992 and 7.6,respectively.We proposed the wavelength step-by-step phase-out PLS(WSP-PLS)to remove redun-dant wavelengths in the top 100 EC-PLS models with improved prediction performance.The combination of 19 wavelengths was identifed as the optimal model for SUN.The SEP,Rp and RPD in validation were 1.01 mmol L^(-1),0.992 and 7.7,respectively.The prediction effect and wavelength complexity were better than those of EC-PIS.Our results showed that NIR spectroscopy combined with the EC-PLS and WSP-PLS methods enabled the high-precision analysis ofSUN.WSP-PLS is a secondary optimization method that can further optimize any wavelength moc odel obtained through other continuous or discrete strategies to establish a simple and better model.展开更多
基金supported by the Science and Technology Project of Guangdong Province of China(Nos.2014A020213016,2014A020212445)the University-enterprise Joint Research Project"Intelligent detection network technology joint research centre"(No.40115031).
文摘We applied near-infrared(NIR)spectroscopy with chemometrics for the rapid and reagent-fee analysis of serum urea nitrogen(SUN).The modeling is based on the average effect of multiple sample partitions to achieve parameter selection with stability.A multiparameter optimization platform with Norris derivative filter-partial least squares(Norris-PLS)was developed to select the most suitable mode(d=2,s=33,g=15).Using equidistant combination PLS(EC-PLS)with four parameters(initial wavelength I,number of wavelengths N,number of wavelength gaps G and latent variables LV),we performed wavelength screening after eliminating high-absorption wavebands.The optimal EC-PLS parameters were I=1228 nm,N=26,G=16 and LV=12.The root-mean square error(SEP),correlation coefficient(R_(p))for prediction and ratio of performance-to-deviation(RPD)for validation were 1.03 mmol L^(-1),0.992 and 7.6,respectively.We proposed the wavelength step-by-step phase-out PLS(WSP-PLS)to remove redun-dant wavelengths in the top 100 EC-PLS models with improved prediction performance.The combination of 19 wavelengths was identifed as the optimal model for SUN.The SEP,Rp and RPD in validation were 1.01 mmol L^(-1),0.992 and 7.7,respectively.The prediction effect and wavelength complexity were better than those of EC-PIS.Our results showed that NIR spectroscopy combined with the EC-PLS and WSP-PLS methods enabled the high-precision analysis ofSUN.WSP-PLS is a secondary optimization method that can further optimize any wavelength moc odel obtained through other continuous or discrete strategies to establish a simple and better model.
