The UV absorption spectra of o-naphthol,α-naphthylamine,2,7-dihydroxy naphthalene,2,4-dimethoxy ben- zaldehyde and methyl salicylate,overlap severely;therefore it is impossible to determine them in mixtures by tradit...The UV absorption spectra of o-naphthol,α-naphthylamine,2,7-dihydroxy naphthalene,2,4-dimethoxy ben- zaldehyde and methyl salicylate,overlap severely;therefore it is impossible to determine them in mixtures by traditional spectrophotometric methods.In this paper,the partial least-squares(PLS)regression is applied to the simultaneous determination of these compounds in mixtures by UV spectrophtometry without any pretreatment of the samples.Ten synthetic mixture samples are analyzed by the proposed method.The mean recoveries are 99.4%,996%,100.2%,99.3% and 99.1%,and the relative standard deviations(RSD) are 1.87%,1.98%,1.94%,0.960% and 0.672%,respectively.展开更多
Breast cancer is one of the malignant tumors having high incidence in women,the incidence of breast cancer has increased in all parts of the world since twentieth century,but its etiology is not yet completely clear,s...Breast cancer is one of the malignant tumors having high incidence in women,the incidence of breast cancer has increased in all parts of the world since twentieth century,but its etiology is not yet completely clear,so it is very important to detect breast cells.In this paper,we built a regression model to detect breast cells,and generated a method for predicting the formation of benign and malignant breast cells by training the model,then we used the 10 features of breast cells to predict it,the results reaching upto 93.67%accuracy,it was very effective to predict and analyse whether the breast cells getting cancer,It had an important role in the diagnosis and prevention of breast cancer.展开更多
为研究不同养殖方式下宁都黄鸡肌肉关键挥发性风味物质,将试验鸡随机分为笼养组和平养组,饲喂同一日粮。试验鸡达上市日龄时对鸡肉进行感官品尝评价和挥发性风味物质检测,并采用正交偏最小二乘-判别分析(orthogonal partial least squar...为研究不同养殖方式下宁都黄鸡肌肉关键挥发性风味物质,将试验鸡随机分为笼养组和平养组,饲喂同一日粮。试验鸡达上市日龄时对鸡肉进行感官品尝评价和挥发性风味物质检测,并采用正交偏最小二乘-判别分析(orthogonal partial least squares-discriminant analysis,OPLS-DA)方法筛选与不同养殖方式相关的差异性风味物质。结果表明:平养组和笼养组共有的挥发性风味物质27种,主要为酚类、醇类和烃类。挥发性风味物质中,己醛、1-辛烯-3-醇、E-2-壬烯醛、正己醇、壬醛、2,3-戊二酮、癸醛、2,3-辛二酮、E-2-辛烯醛为具有显著性差异的挥发性风味物质。综上,这一研究可为地方鸡肉品质基于风味物质的评价提供科学依据。展开更多
Near infrared reflectance spectroscopy （NIRS）, a non-destructive measurement technique, was combined with partial least squares regression discrimiant analysis （PLS-DA） to discriminate the transgenic （TCTP and mi...Near infrared reflectance spectroscopy （NIRS）, a non-destructive measurement technique, was combined with partial least squares regression discrimiant analysis （PLS-DA） to discriminate the transgenic （TCTP and mi166） and wild type （Zhonghua 11） rice. Furthermore, rice lines transformed with protein gene （OsTCTP） and regulation gene （Osmi166） were also discriminated by the NIRS method. The performances of PLS-DA in spectral ranges of 4 000-8 000 cm-1 and 4 000-10 000 cm-1 were compared to obtain the optimal spectral range. As a result, the transgenic and wild type rice were distinguished from each other in the range of 4 000-10 000 cm-1, and the correct classification rate was 100.0% in the validation test. The transgenic rice TCTP and mi166 were also distinguished from each other in the range of 4 000-10 000 cm-1, and the correct classification rate was also 100.0%. In conclusion, NIRS combined with PLS-DA can be used for the discrimination of transgenic rice.展开更多
Estimating wheat grain protein content by remote sensing is important for assessing wheat quality at maturity and making grains harvest and purchase policies. However, spatial variability of soil condition, temperatur...Estimating wheat grain protein content by remote sensing is important for assessing wheat quality at maturity and making grains harvest and purchase policies. However, spatial variability of soil condition, temperature, and precipitation will affect grain protein contents and these factors usually cannot be monitored accurately by remote sensing data from single image. In this research, the relationships between wheat protein content at maturity and wheat agronomic parameters at different growing stages were analyzed and multi-temporal images of Landsat TM were used to estimate grain protein content by partial least squares regression. Experiment data were acquired in the suburb of Beijing during a 2-yr experiment in the period from 2003 to 2004. Determination coefficient, average deviation of self-modeling, and deviation of cross- validation were employed to assess the estimation accuracy of wheat grain protein content. Their values were 0.88, 1.30%, 3.81% and 0.72, 5.22%, 12.36% for 2003 and 2004, respectively. The research laid an agronomic foundation for GPC （grain protein content） estimation by multi-temporal remote sensing. The results showed that it is feasible to estimate GPC of wheat from multi-temporal remote sensing data in large area.展开更多
Many complex traits are highly correlated rather than independent. By taking the correlation structure of multiple traits into account, joint association analyses can achieve both higher statistical power and more acc...Many complex traits are highly correlated rather than independent. By taking the correlation structure of multiple traits into account, joint association analyses can achieve both higher statistical power and more accurate estimation. To develop a statistical approach to joint association analysis that includes allele detection and genetic effect estimation, we combined multivariate partial least squares regression with variable selection strategies and selected the optimal model using the Bayesian Information Criterion(BIC). We then performed extensive simulations under varying heritabilities and sample sizes to compare the performance achieved using our method with those obtained by single-trait multilocus methods. Joint association analysis has measurable advantages over single-trait methods, as it exhibits superior gene detection power, especially for pleiotropic genes. Sample size, heritability,polymorphic information content(PIC), and magnitude of gene effects influence the statistical power, accuracy and precision of effect estimation by the joint association analysis.展开更多
An approach for batch processes monitoring and fault detection based on multiway kernel partial least squares(MKPLS) was presented.It is known that conventional batch process monitoring methods,such as multiway partia...An approach for batch processes monitoring and fault detection based on multiway kernel partial least squares(MKPLS) was presented.It is known that conventional batch process monitoring methods,such as multiway partial least squares(MPLS),are not suitable due to their intrinsic linearity when the variations are nonlinear.To address this issue,kernel partial least squares(KPLS) was used to capture the nonlinear relationship between the latent structures and predictive variables.In addition,KPLS requires only linear algebra and does not involve any nonlinear optimization.In this paper,the application of KPLS was extended to on-line monitoring of batch processes.The proposed batch monitoring method was applied to a simulation benchmark of fed-batch penicillin fermentation process.And the results demonstrate the superior monitoring performance of MKPLS in comparison to MPLS monitoring.展开更多
This study used near-infrared(NIR)spectroscopy to predict mechanical properties of wood.NIR spectra were collected in wavelengths 900–1700 nm,and spectra averaged by radial and tangential surface spectra were used to...This study used near-infrared(NIR)spectroscopy to predict mechanical properties of wood.NIR spectra were collected in wavelengths 900–1700 nm,and spectra averaged by radial and tangential surface spectra were used to establish a partial least square(PLS)model based on correlation local embedding(CLE).Mongolian oak(Quercus mongolica Fisch.ex Ledeb.)was used to test the eff ectiveness of the model.The cross-validation method was used to verify the robustness of the CLE–PLS model.Ninety samples were tested as the calibration set and forty-fi ve as the validation set.The results show that the prediction coeffi cient of determination(R2 p)is 0.80 for MOR,and 0.78 for MOE.The ratio of performance to deviation is 2.23 for MOR and 2.15 for MOE.展开更多
To implement a real-time reduction in NOx,a rapid and accurate model is required.A PLS-ELM model based on the combination of partial least squares(PLS)and the extreme learning machine(ELM)for the establishment of the ...To implement a real-time reduction in NOx,a rapid and accurate model is required.A PLS-ELM model based on the combination of partial least squares(PLS)and the extreme learning machine(ELM)for the establishment of the NOx emission model of utility boilers is proposed.First,the initial input variables of the NOx emission model are determined according to the mechanism analysis.Then,the initial input data is extracted by PLS.Finally,the extracted information is used as the input of the ELM model.A large amount of real data was obtained from the distributed control system(DCS)historical database of a 1 000 MW power plant boiler to train and validate the PLS-ELM model.The modeling performance of the PLS-ELM was compared with that of the back propagation(BP)neural network,support vector machine(SVM)and ELM models.The mean relative errors(MRE)of the PLS-ELM model were 1.58%for the training dataset and 1.69%for the testing dataset.The prediction precision of the PLS-ELM model is higher than those of the BP,SVM and ELM models.The consumption time of the PLS-ELM model is also shorter than that of the BP,SVM and ELM models.展开更多
Considering chaotic time series multi-step prediction, multi-step direct prediction model based on partial least squares （PLS） is proposed in this article, where PLS, the method for predicting a set of dependent var...Considering chaotic time series multi-step prediction, multi-step direct prediction model based on partial least squares （PLS） is proposed in this article, where PLS, the method for predicting a set of dependent variables forming a large set of predictors, is used to model the dynamic evolution between the space points and the corresponding future points. The model can eliminate error accumulation with the common single-step local model algorithm~ and refrain from the high multi-collinearity problem in the reconstructed state space with the increase of embedding dimension. Simulation predictions are done on the Mackey-Glass chaotic time series with the model. The satisfying prediction accuracy is obtained and the model efficiency verified. In the experiments, the number of extracted components in PLS is set with cross-validation procedure.展开更多
The identification of liquor brands is very important for food safety. Most of the fake liquors are usually made into the products with the same flavor and alcohol content as regular brand, so the identification for t...The identification of liquor brands is very important for food safety. Most of the fake liquors are usually made into the products with the same flavor and alcohol content as regular brand, so the identification for the liquor brands with the same flavor and the same alcohol content is essential. However, it is also difficult because the components of such liquor samples are very similar. Near-infrared (NIR) spectroscopy combined with partial least squares discriminant analysis (PLS-DA) was applied to identification of liquor brands with the same flavor and alcohol content. A total of 160 samples of Luzhou Laojiao liquor and 200 samples of non-Luzhou Laojiao liquor with the same flavor and alcohol content were used for identification. Samples of each type were randomly divided into the modeling and validation sets. The modeling samples were further divided into calibration and prediction sets using the Kennard-Stone algorithm to achieve uniformity and representativeness. In the modeling and validation processes based on PLS-DA method, the recognition rates of samples achieved 99.1% and 98.7%, respectively. The results show high prediction performance for the identification of liquor brands, and were obviously better than those obtained from the principal component linear discriminant analysis method. NIR spectroscopy combined with the PLS-DA method provides a quick and effective means of the discriminant analysis of liquor brands, and is also a promising tool for large-scale inspection of liquor food safety.展开更多
Local learning based soft sensing methods succeed in coping with time-varying characteristics of processes as well as nonlinearities in industrial plants. In this paper, a local partial least squares based soft sensin...Local learning based soft sensing methods succeed in coping with time-varying characteristics of processes as well as nonlinearities in industrial plants. In this paper, a local partial least squares based soft sensing method for multi-output processes is proposed to accomplish process states division and local model adaptation,which are two key steps in development of local learning based soft sensors. An adaptive way of partitioning process states without redundancy is proposed based on F-test, where unique local time regions are extracted.Subsequently, a novel anti-over-fitting criterion is proposed for online local model adaptation which simultaneously considers the relationship between process variables and the information in labeled and unlabeled samples. Case study is carried out on two chemical processes and simulation results illustrate the superiorities of the proposed method from several aspects.展开更多
A quantitative structure-activity relationships （QSAR） study is suggested for the prediction of solubility of some thiazolidine-4- carboxylic acid derivatives in aqueous solution. Ab initio theory was used to calcul...A quantitative structure-activity relationships （QSAR） study is suggested for the prediction of solubility of some thiazolidine-4- carboxylic acid derivatives in aqueous solution. Ab initio theory was used to calculate some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, etc. Modeling of the solubility of thiazolidine- 4-carboxylic acid derivatives as a function of molecular structures was established by means of the partial least squares （PLS）. The subset of descriptors, which resulted in the low prediction error, was selected by genetic algorithm. This model was applied for the prediction of the solubility of some thiazolidine-4-carboxylic acid derivatives, which were not in the modeling procedure. The relative errors of prediction lower that -4% was obtained by using GA-PLS method. The resulted model showed high prediction ability with RMSEP of 3.8836 and 2.9500 for PLS and GA-PLS models, respectively.展开更多
When the total least squares(TLS)solution is used to solve the parameters in the errors-in-variables(EIV)model,the obtained parameter estimations will be unreliable in the observations containing systematic errors.To ...When the total least squares(TLS)solution is used to solve the parameters in the errors-in-variables(EIV)model,the obtained parameter estimations will be unreliable in the observations containing systematic errors.To solve this problem,we propose to add the nonparametric part(systematic errors)to the partial EIV model,and build the partial EIV model to weaken the influence of systematic errors.Then,having rewritten the model as a nonlinear model,we derive the formula of parameter estimations based on the penalized total least squares criterion.Furthermore,based on the second-order approximation method of precision estimation,we derive the second-order bias and covariance of parameter estimations and calculate the mean square error(MSE).Aiming at the selection of the smoothing factor,we propose to use the U curve method.The experiments show that the proposed method can mitigate the influence of systematic errors to a certain extent compared with the traditional method and get more reliable parameter estimations and its precision information,which validates the feasibility and effectiveness of the proposed method.展开更多
The computer auxiliary partial least squares is introduced to simultaneously determine the contents of Deoxyschizandin, Schisandrin, r-Schisandrin in the extracted solution of wuweizi. Regression analysis of the exper...The computer auxiliary partial least squares is introduced to simultaneously determine the contents of Deoxyschizandin, Schisandrin, r-Schisandrin in the extracted solution of wuweizi. Regression analysis of the experimental results shows that the average recovery of each component is all in the range from 98.9% to 110.3% , which means the partial least squares regression spectrophotometry can circumvent the overlappirtg of absorption spectrums of mlulti-components, so that sctisfactory results can be obtained without any scrapple pre-separation.展开更多
As important components of air pollutant,volatile organic compounds(VOCs)can cause great harm to environment and human body.The concentration change of VOCs should be focused on in real-time environment monitoring sys...As important components of air pollutant,volatile organic compounds(VOCs)can cause great harm to environment and human body.The concentration change of VOCs should be focused on in real-time environment monitoring system.In order to solve the problem of wavelength redundancy in full spectrum partial least squares(PLS)modeling for VOCs concentration analysis,a new method based on improved interval PLS(iPLS)integrated with Monte-Carlo sampling,called iPLS-MC method,was proposed to select optimal characteristic wavelengths of VOCs spectra.This method uses iPLS modeling to preselect the characteristic wavebands of the spectra and generates random wavelength combinations from the selected wavebands by Monte-Carlo sampling.The wavelength combination with the best prediction result in regression model is selected as the characteristic wavelengths of the spectrum.Different wavelength selection methods were built,respectively,on Fourier transform infrared(FTIR)spectra of ethylene and ethanol gas at different concentrations obtained in the laboratory.When the interval number of iPLS model is set to 30 and the Monte-Carlo sampling runs 1000 times,the characteristic wavelengths selected by iPLS-MC method can reduce from 8916 to 10,which occupies only 0.22%of the full spectrum wavelengths.While the RMSECV and correlation coefficient(Rc)for ethylene are 0.2977 and 0.9999 ppm,and those for ethanol gas are 0.2977 ppm and 0.9999.The experimental results show that the iPLS-MC method can select the optimal characteristic wavelengths of VOCs FTIR spectra stably and effectively,and the prediction performance of the regression model can be significantly improved and simplified by using characteristic wavelengths.展开更多
文摘The UV absorption spectra of o-naphthol,α-naphthylamine,2,7-dihydroxy naphthalene,2,4-dimethoxy ben- zaldehyde and methyl salicylate,overlap severely;therefore it is impossible to determine them in mixtures by traditional spectrophotometric methods.In this paper,the partial least-squares(PLS)regression is applied to the simultaneous determination of these compounds in mixtures by UV spectrophtometry without any pretreatment of the samples.Ten synthetic mixture samples are analyzed by the proposed method.The mean recoveries are 99.4%,996%,100.2%,99.3% and 99.1%,and the relative standard deviations(RSD) are 1.87%,1.98%,1.94%,0.960% and 0.672%,respectively.
文摘Breast cancer is one of the malignant tumors having high incidence in women,the incidence of breast cancer has increased in all parts of the world since twentieth century,but its etiology is not yet completely clear,so it is very important to detect breast cells.In this paper,we built a regression model to detect breast cells,and generated a method for predicting the formation of benign and malignant breast cells by training the model,then we used the 10 features of breast cells to predict it,the results reaching upto 93.67%accuracy,it was very effective to predict and analyse whether the breast cells getting cancer,It had an important role in the diagnosis and prevention of breast cancer.
文摘为研究不同养殖方式下宁都黄鸡肌肉关键挥发性风味物质,将试验鸡随机分为笼养组和平养组,饲喂同一日粮。试验鸡达上市日龄时对鸡肉进行感官品尝评价和挥发性风味物质检测,并采用正交偏最小二乘-判别分析(orthogonal partial least squares-discriminant analysis,OPLS-DA)方法筛选与不同养殖方式相关的差异性风味物质。结果表明:平养组和笼养组共有的挥发性风味物质27种,主要为酚类、醇类和烃类。挥发性风味物质中,己醛、1-辛烯-3-醇、E-2-壬烯醛、正己醇、壬醛、2,3-戊二酮、癸醛、2,3-辛二酮、E-2-辛烯醛为具有显著性差异的挥发性风味物质。综上,这一研究可为地方鸡肉品质基于风味物质的评价提供科学依据。
基金supported by the projects under the Innovation Team of the Safety Standards and Testing Technology for Agricultural Products of Zhejiang Province, China (Grant No.2010R50028)the National Key Technologies R&D Program of China during the 11th Five-Year Plan Period (Grant No.2006BAK02A18)
文摘Near infrared reflectance spectroscopy （NIRS）, a non-destructive measurement technique, was combined with partial least squares regression discrimiant analysis （PLS-DA） to discriminate the transgenic （TCTP and mi166） and wild type （Zhonghua 11） rice. Furthermore, rice lines transformed with protein gene （OsTCTP） and regulation gene （Osmi166） were also discriminated by the NIRS method. The performances of PLS-DA in spectral ranges of 4 000-8 000 cm-1 and 4 000-10 000 cm-1 were compared to obtain the optimal spectral range. As a result, the transgenic and wild type rice were distinguished from each other in the range of 4 000-10 000 cm-1, and the correct classification rate was 100.0% in the validation test. The transgenic rice TCTP and mi166 were also distinguished from each other in the range of 4 000-10 000 cm-1, and the correct classification rate was also 100.0%. In conclusion, NIRS combined with PLS-DA can be used for the discrimination of transgenic rice.
基金the National Natural Science Foundation of China (41171281, 40701120)the Beijing Nova Program, China (2008B33)
文摘Estimating wheat grain protein content by remote sensing is important for assessing wheat quality at maturity and making grains harvest and purchase policies. However, spatial variability of soil condition, temperature, and precipitation will affect grain protein contents and these factors usually cannot be monitored accurately by remote sensing data from single image. In this research, the relationships between wheat protein content at maturity and wheat agronomic parameters at different growing stages were analyzed and multi-temporal images of Landsat TM were used to estimate grain protein content by partial least squares regression. Experiment data were acquired in the suburb of Beijing during a 2-yr experiment in the period from 2003 to 2004. Determination coefficient, average deviation of self-modeling, and deviation of cross- validation were employed to assess the estimation accuracy of wheat grain protein content. Their values were 0.88, 1.30%, 3.81% and 0.72, 5.22%, 12.36% for 2003 and 2004, respectively. The research laid an agronomic foundation for GPC （grain protein content） estimation by multi-temporal remote sensing. The results showed that it is feasible to estimate GPC of wheat from multi-temporal remote sensing data in large area.
基金supported by grants from the National Program on the Development of Basic Research (2011CB100100)the Priority Academic Program Development of Jiangsu Higher Education Institutions, the National Natural Science Foundations (31391632, 31200943, 31171187, and 91535103)+3 种基金the National High-tech R&D Program (863 Program) (2014AA10A601-5)the Natural Science Foundations of Jiangsu Province (BK20150010)the Natural Science Foundation of the Jiangsu Higher Education Institutions (14KJA210005)the Innovative Research Team of Universities in Jiangsu Province (KYLX_1352)
文摘Many complex traits are highly correlated rather than independent. By taking the correlation structure of multiple traits into account, joint association analyses can achieve both higher statistical power and more accurate estimation. To develop a statistical approach to joint association analysis that includes allele detection and genetic effect estimation, we combined multivariate partial least squares regression with variable selection strategies and selected the optimal model using the Bayesian Information Criterion(BIC). We then performed extensive simulations under varying heritabilities and sample sizes to compare the performance achieved using our method with those obtained by single-trait multilocus methods. Joint association analysis has measurable advantages over single-trait methods, as it exhibits superior gene detection power, especially for pleiotropic genes. Sample size, heritability,polymorphic information content(PIC), and magnitude of gene effects influence the statistical power, accuracy and precision of effect estimation by the joint association analysis.
基金National Natural Science Foundation of China (No. 61074079)Shanghai Leading Academic Discipline Project,China (No.B504)
文摘An approach for batch processes monitoring and fault detection based on multiway kernel partial least squares(MKPLS) was presented.It is known that conventional batch process monitoring methods,such as multiway partial least squares(MPLS),are not suitable due to their intrinsic linearity when the variations are nonlinear.To address this issue,kernel partial least squares(KPLS) was used to capture the nonlinear relationship between the latent structures and predictive variables.In addition,KPLS requires only linear algebra and does not involve any nonlinear optimization.In this paper,the application of KPLS was extended to on-line monitoring of batch processes.The proposed batch monitoring method was applied to a simulation benchmark of fed-batch penicillin fermentation process.And the results demonstrate the superior monitoring performance of MKPLS in comparison to MPLS monitoring.
基金financially supported by the China State Forestry Administration“948”projects(2015-4-52)Fundamental Research Funds for the Central Universities(2572017DB05)Heilongjiang Natural Science Foundation(C2017005)。
文摘This study used near-infrared(NIR)spectroscopy to predict mechanical properties of wood.NIR spectra were collected in wavelengths 900–1700 nm,and spectra averaged by radial and tangential surface spectra were used to establish a partial least square(PLS)model based on correlation local embedding(CLE).Mongolian oak(Quercus mongolica Fisch.ex Ledeb.)was used to test the eff ectiveness of the model.The cross-validation method was used to verify the robustness of the CLE–PLS model.Ninety samples were tested as the calibration set and forty-fi ve as the validation set.The results show that the prediction coeffi cient of determination(R2 p)is 0.80 for MOR,and 0.78 for MOE.The ratio of performance to deviation is 2.23 for MOR and 2.15 for MOE.
基金The National Natural Science Foundation of China(No.71471060)Natural Science Foundation of Hebei Province(No.E2018502111)
文摘To implement a real-time reduction in NOx,a rapid and accurate model is required.A PLS-ELM model based on the combination of partial least squares(PLS)and the extreme learning machine(ELM)for the establishment of the NOx emission model of utility boilers is proposed.First,the initial input variables of the NOx emission model are determined according to the mechanism analysis.Then,the initial input data is extracted by PLS.Finally,the extracted information is used as the input of the ELM model.A large amount of real data was obtained from the distributed control system(DCS)historical database of a 1 000 MW power plant boiler to train and validate the PLS-ELM model.The modeling performance of the PLS-ELM was compared with that of the back propagation(BP)neural network,support vector machine(SVM)and ELM models.The mean relative errors(MRE)of the PLS-ELM model were 1.58%for the training dataset and 1.69%for the testing dataset.The prediction precision of the PLS-ELM model is higher than those of the BP,SVM and ELM models.The consumption time of the PLS-ELM model is also shorter than that of the BP,SVM and ELM models.
文摘Considering chaotic time series multi-step prediction, multi-step direct prediction model based on partial least squares （PLS） is proposed in this article, where PLS, the method for predicting a set of dependent variables forming a large set of predictors, is used to model the dynamic evolution between the space points and the corresponding future points. The model can eliminate error accumulation with the common single-step local model algorithm~ and refrain from the high multi-collinearity problem in the reconstructed state space with the increase of embedding dimension. Simulation predictions are done on the Mackey-Glass chaotic time series with the model. The satisfying prediction accuracy is obtained and the model efficiency verified. In the experiments, the number of extracted components in PLS is set with cross-validation procedure.
文摘The identification of liquor brands is very important for food safety. Most of the fake liquors are usually made into the products with the same flavor and alcohol content as regular brand, so the identification for the liquor brands with the same flavor and the same alcohol content is essential. However, it is also difficult because the components of such liquor samples are very similar. Near-infrared (NIR) spectroscopy combined with partial least squares discriminant analysis (PLS-DA) was applied to identification of liquor brands with the same flavor and alcohol content. A total of 160 samples of Luzhou Laojiao liquor and 200 samples of non-Luzhou Laojiao liquor with the same flavor and alcohol content were used for identification. Samples of each type were randomly divided into the modeling and validation sets. The modeling samples were further divided into calibration and prediction sets using the Kennard-Stone algorithm to achieve uniformity and representativeness. In the modeling and validation processes based on PLS-DA method, the recognition rates of samples achieved 99.1% and 98.7%, respectively. The results show high prediction performance for the identification of liquor brands, and were obviously better than those obtained from the principal component linear discriminant analysis method. NIR spectroscopy combined with the PLS-DA method provides a quick and effective means of the discriminant analysis of liquor brands, and is also a promising tool for large-scale inspection of liquor food safety.
基金Supported by the National Natural Science Foundation of China(61273160)the Fundamental Research Funds for the Central Universities(14CX06067A,13CX05021A)
文摘Local learning based soft sensing methods succeed in coping with time-varying characteristics of processes as well as nonlinearities in industrial plants. In this paper, a local partial least squares based soft sensing method for multi-output processes is proposed to accomplish process states division and local model adaptation,which are two key steps in development of local learning based soft sensors. An adaptive way of partitioning process states without redundancy is proposed based on F-test, where unique local time regions are extracted.Subsequently, a novel anti-over-fitting criterion is proposed for online local model adaptation which simultaneously considers the relationship between process variables and the information in labeled and unlabeled samples. Case study is carried out on two chemical processes and simulation results illustrate the superiorities of the proposed method from several aspects.
文摘A quantitative structure-activity relationships （QSAR） study is suggested for the prediction of solubility of some thiazolidine-4- carboxylic acid derivatives in aqueous solution. Ab initio theory was used to calculate some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, etc. Modeling of the solubility of thiazolidine- 4-carboxylic acid derivatives as a function of molecular structures was established by means of the partial least squares （PLS）. The subset of descriptors, which resulted in the low prediction error, was selected by genetic algorithm. This model was applied for the prediction of the solubility of some thiazolidine-4-carboxylic acid derivatives, which were not in the modeling procedure. The relative errors of prediction lower that -4% was obtained by using GA-PLS method. The resulted model showed high prediction ability with RMSEP of 3.8836 and 2.9500 for PLS and GA-PLS models, respectively.
基金supported by the National Natural Science Foundation of China,Nos.41874001 and 41664001Support Program for Outstanding Youth Talents in Jiangxi Province,No.20162BCB23050National Key Research and Development Program,No.2016YFB0501405。
文摘When the total least squares(TLS)solution is used to solve the parameters in the errors-in-variables(EIV)model,the obtained parameter estimations will be unreliable in the observations containing systematic errors.To solve this problem,we propose to add the nonparametric part(systematic errors)to the partial EIV model,and build the partial EIV model to weaken the influence of systematic errors.Then,having rewritten the model as a nonlinear model,we derive the formula of parameter estimations based on the penalized total least squares criterion.Furthermore,based on the second-order approximation method of precision estimation,we derive the second-order bias and covariance of parameter estimations and calculate the mean square error(MSE).Aiming at the selection of the smoothing factor,we propose to use the U curve method.The experiments show that the proposed method can mitigate the influence of systematic errors to a certain extent compared with the traditional method and get more reliable parameter estimations and its precision information,which validates the feasibility and effectiveness of the proposed method.
文摘The computer auxiliary partial least squares is introduced to simultaneously determine the contents of Deoxyschizandin, Schisandrin, r-Schisandrin in the extracted solution of wuweizi. Regression analysis of the experimental results shows that the average recovery of each component is all in the range from 98.9% to 110.3% , which means the partial least squares regression spectrophotometry can circumvent the overlappirtg of absorption spectrums of mlulti-components, so that sctisfactory results can be obtained without any scrapple pre-separation.
基金supported by National Key Scientific Instrument and Equipment Development Project of China,Grant Nos.2013YQ220643the National 863 Program of China,Grant Nos.2014AA06A503.
文摘As important components of air pollutant,volatile organic compounds(VOCs)can cause great harm to environment and human body.The concentration change of VOCs should be focused on in real-time environment monitoring system.In order to solve the problem of wavelength redundancy in full spectrum partial least squares(PLS)modeling for VOCs concentration analysis,a new method based on improved interval PLS(iPLS)integrated with Monte-Carlo sampling,called iPLS-MC method,was proposed to select optimal characteristic wavelengths of VOCs spectra.This method uses iPLS modeling to preselect the characteristic wavebands of the spectra and generates random wavelength combinations from the selected wavebands by Monte-Carlo sampling.The wavelength combination with the best prediction result in regression model is selected as the characteristic wavelengths of the spectrum.Different wavelength selection methods were built,respectively,on Fourier transform infrared(FTIR)spectra of ethylene and ethanol gas at different concentrations obtained in the laboratory.When the interval number of iPLS model is set to 30 and the Monte-Carlo sampling runs 1000 times,the characteristic wavelengths selected by iPLS-MC method can reduce from 8916 to 10,which occupies only 0.22%of the full spectrum wavelengths.While the RMSECV and correlation coefficient(Rc)for ethylene are 0.2977 and 0.9999 ppm,and those for ethanol gas are 0.2977 ppm and 0.9999.The experimental results show that the iPLS-MC method can select the optimal characteristic wavelengths of VOCs FTIR spectra stably and effectively,and the prediction performance of the regression model can be significantly improved and simplified by using characteristic wavelengths.
