Partial least squares discriminant analysis (PLS-DA) with integrated moving-window (MW) waveband screening was applied to the discriminant analysis of liquor brands with near-infrared (NIR) spectroscopy. Luzhou Laojia...Partial least squares discriminant analysis (PLS-DA) with integrated moving-window (MW) waveband screening was applied to the discriminant analysis of liquor brands with near-infrared (NIR) spectroscopy. Luzhou Laojiao, a popular liquor with strong fragrant flavor, was used as the identified liquor brand (160 samples, negative, 52 vol alcoholicity). Liquors of 10 other brands with strong fragrant flavor were used as the interferential brands (200 samples, positive, 52 vol alcoholicity). The Kennard-Stone algorithm was used for the division of modeling samples to achieve uniformity and representativeness. Based on the MW-PLS-DA, a simplified optimal model set with 157 wavebands was further proposed. This set contained five types of wavebands corresponding to the NIR absorption bands of water, ethanol, and other micronutrients (i.e., acids, aldehydes, phenols, and aromatic compounds) in liquor for practical choice. Using five selected simple models with 4775 - 4239, 7804 - 6569, 6264 - 5844, 9435 - 7896, and 12066 - 10373 cm-1, the validation recognition rates were obtained as 99.3% or higher. Results show good prediction performance and low model complexity, and also provided a valuable reference for designing small dedicated instruments. The proposed method is a promising tool for large-scale inspection of liquor food safety.展开更多
目的利用近红外光谱技术建立蝙蝠拟青霉菌丝体中腺苷和多糖含量的定量分析模型。方法采用常规方法对蝙蝠蛾拟青霉菌丝体中腺苷和多糖含量进行测定,利用近红外光谱技术建立测定菌丝体中腺苷和多糖含量的相关模型,并通过蒙特卡罗偏最小二...目的利用近红外光谱技术建立蝙蝠拟青霉菌丝体中腺苷和多糖含量的定量分析模型。方法采用常规方法对蝙蝠蛾拟青霉菌丝体中腺苷和多糖含量进行测定,利用近红外光谱技术建立测定菌丝体中腺苷和多糖含量的相关模型,并通过蒙特卡罗偏最小二乘法(Monte Carlo Partial Least Square,MCPLS)和可移动窗口偏最小二乘法(Moving Window Partial Least Square,MWPLS)对模型进行优化。结果该模型校正集预测值和真实值间的相关系数(Rc)分别为0.9400和0.8781,预测均方根误差(Root Mean Square Error of Prediction Set,RMSEP)分别为0.5949和1.6617,校正均方根误差(Root Mean Square Error of Calibration Set,RMSEC)分别为0.5844和1.5572。结论该模型的稳健性、拟合度和预测能力均能达到令人满意的程度,该方法可以推广应用到其他发酵产品的检测。展开更多
Teicoplanin(TCP)is an important lipoglycopeptide antibiotic produced by fermenting Acti-noplanes teichomyceticus.The change in TCP concentration is important to measure in the fermentation process.In this study,a reag...Teicoplanin(TCP)is an important lipoglycopeptide antibiotic produced by fermenting Acti-noplanes teichomyceticus.The change in TCP concentration is important to measure in the fermentation process.In this study,a reagent-free and rapid quantification method for TCP in the TCP-Tris-HCl mixture samples was developed using near infrared(NIR)spectroscopy by focusing our attention on the fermentation process for TCP.The absorbance optimization(AO)partial least squares(PLS)was proposed and integrated with the moving window(MW)PLS,which is called AO-MW-PLS method,to select appropriate wavebands.Amodel set that includes various wavebands that were equivalent to the optimal AO-MW-PLS waveband was,proposed based on statistical considerations.The public region of all equivalent wavebands was just one of the equivalent wavebands.The obtained public regions were 1540-1868 nm for TCP and 1114-1310 nm for Tris.The root-mean-square error and correlation coeficient for leave-one-out cross validation were 0.046 mg mL^(-1)and 0.9998 mg mL^(-1)for TCP,and 0.235 mg mL^(-1)and 0.9986 mg mL^(-1)for Tris,respectively.All the models achieved highly accurate prediction effects,and the selected wavebands provided valuable references for designing specialized spectrometers.This study provided a valuable reference for further application of the proposed methods to TCP fermentation broth and to other spectroscopic analysis fields.展开更多
The selection of stable wavebands for the near-infrared(NIR)spectroscopic analysis of total nitrogen(TN)in soil was accomplished by using an improved moving window partial leastsquares(MWPLS)method.A new modeling appr...The selection of stable wavebands for the near-infrared(NIR)spectroscopic analysis of total nitrogen(TN)in soil was accomplished by using an improved moving window partial leastsquares(MWPLS)method.A new modeling approach was performed based on randomness,similarity and stability,which produced an objective,stable and practical model.Based on the MWPLS method,a search was in the overali scanning region from 400 to 2498 nm,and the optimal waveband was identified to be 1424 to 282 nm.A model space that includes 41 wave-bands that are equivalent to the optimal waveband was then proposed.The public range of the 41equivalent optimal wavebands was 1590 to 1870 nm,which contained suficient TN information.The wavebands of 1424 to 2282 nm,1590 to 1870nm,and the long NIR region 1100 to 2498 nmall achieved satisfactory validation ffects.However,the public waveband of 1590 to 1870 nm hadonly a minimum number of wavelengths,which significantly reduced the method complexity.Various equivalent wavebands serve as guidelines for designing spect roscopic instruments.Thesewavebands could address the restrictions of position and the number of wavelengths in instru-ment design.展开更多
文摘Partial least squares discriminant analysis (PLS-DA) with integrated moving-window (MW) waveband screening was applied to the discriminant analysis of liquor brands with near-infrared (NIR) spectroscopy. Luzhou Laojiao, a popular liquor with strong fragrant flavor, was used as the identified liquor brand (160 samples, negative, 52 vol alcoholicity). Liquors of 10 other brands with strong fragrant flavor were used as the interferential brands (200 samples, positive, 52 vol alcoholicity). The Kennard-Stone algorithm was used for the division of modeling samples to achieve uniformity and representativeness. Based on the MW-PLS-DA, a simplified optimal model set with 157 wavebands was further proposed. This set contained five types of wavebands corresponding to the NIR absorption bands of water, ethanol, and other micronutrients (i.e., acids, aldehydes, phenols, and aromatic compounds) in liquor for practical choice. Using five selected simple models with 4775 - 4239, 7804 - 6569, 6264 - 5844, 9435 - 7896, and 12066 - 10373 cm-1, the validation recognition rates were obtained as 99.3% or higher. Results show good prediction performance and low model complexity, and also provided a valuable reference for designing small dedicated instruments. The proposed method is a promising tool for large-scale inspection of liquor food safety.
文摘目的利用近红外光谱技术建立蝙蝠拟青霉菌丝体中腺苷和多糖含量的定量分析模型。方法采用常规方法对蝙蝠蛾拟青霉菌丝体中腺苷和多糖含量进行测定,利用近红外光谱技术建立测定菌丝体中腺苷和多糖含量的相关模型,并通过蒙特卡罗偏最小二乘法(Monte Carlo Partial Least Square,MCPLS)和可移动窗口偏最小二乘法(Moving Window Partial Least Square,MWPLS)对模型进行优化。结果该模型校正集预测值和真实值间的相关系数(Rc)分别为0.9400和0.8781,预测均方根误差(Root Mean Square Error of Prediction Set,RMSEP)分别为0.5949和1.6617,校正均方根误差(Root Mean Square Error of Calibration Set,RMSEC)分别为0.5844和1.5572。结论该模型的稳健性、拟合度和预测能力均能达到令人满意的程度,该方法可以推广应用到其他发酵产品的检测。
基金the Science and Tech-nology Project of Guangdong Province of China,(Nos.2014A020213016 and 2014A020212445)the Science and Technology Project of Guangzhou of China(No.2011Y5-00002).
文摘Teicoplanin(TCP)is an important lipoglycopeptide antibiotic produced by fermenting Acti-noplanes teichomyceticus.The change in TCP concentration is important to measure in the fermentation process.In this study,a reagent-free and rapid quantification method for TCP in the TCP-Tris-HCl mixture samples was developed using near infrared(NIR)spectroscopy by focusing our attention on the fermentation process for TCP.The absorbance optimization(AO)partial least squares(PLS)was proposed and integrated with the moving window(MW)PLS,which is called AO-MW-PLS method,to select appropriate wavebands.Amodel set that includes various wavebands that were equivalent to the optimal AO-MW-PLS waveband was,proposed based on statistical considerations.The public region of all equivalent wavebands was just one of the equivalent wavebands.The obtained public regions were 1540-1868 nm for TCP and 1114-1310 nm for Tris.The root-mean-square error and correlation coeficient for leave-one-out cross validation were 0.046 mg mL^(-1)and 0.9998 mg mL^(-1)for TCP,and 0.235 mg mL^(-1)and 0.9986 mg mL^(-1)for Tris,respectively.All the models achieved highly accurate prediction effects,and the selected wavebands provided valuable references for designing specialized spectrometers.This study provided a valuable reference for further application of the proposed methods to TCP fermentation broth and to other spectroscopic analysis fields.
基金supported by National Natural Science Foundation of China(No.61078040)Open Foundation of State Key Laboratory of Soil and Sustainable Agriculture(Institute of Soil Science+1 种基金Chinese Academy of Sciences,No.0812201201)the Science and Technology Project of Guangdong Province(No.2012B031800.917).
文摘The selection of stable wavebands for the near-infrared(NIR)spectroscopic analysis of total nitrogen(TN)in soil was accomplished by using an improved moving window partial leastsquares(MWPLS)method.A new modeling approach was performed based on randomness,similarity and stability,which produced an objective,stable and practical model.Based on the MWPLS method,a search was in the overali scanning region from 400 to 2498 nm,and the optimal waveband was identified to be 1424 to 282 nm.A model space that includes 41 wave-bands that are equivalent to the optimal waveband was then proposed.The public range of the 41equivalent optimal wavebands was 1590 to 1870 nm,which contained suficient TN information.The wavebands of 1424 to 2282 nm,1590 to 1870nm,and the long NIR region 1100 to 2498 nmall achieved satisfactory validation ffects.However,the public waveband of 1590 to 1870 nm hadonly a minimum number of wavelengths,which significantly reduced the method complexity.Various equivalent wavebands serve as guidelines for designing spect roscopic instruments.Thesewavebands could address the restrictions of position and the number of wavelengths in instru-ment design.
