High-end wine brand is made through the use of high-quality grape variety and yeast strain, and through a unique process. Not only is it rich in nutrients, but also it has a unique taste and a fragrant scent. Brand id...High-end wine brand is made through the use of high-quality grape variety and yeast strain, and through a unique process. Not only is it rich in nutrients, but also it has a unique taste and a fragrant scent. Brand identification of wine is difficult and complex because of high similarity. In this paper, visible and near-infrared (NIR) spectroscopy combined with partial least squares discriminant analysis (PLS-DA) was used to explore the feasibility of wine brand identification. Chilean Aoyo wine (2016 vintage) was selected as the identification brand (negative, 100 samples), and various other brands of wine were used as interference brands (positive, 373 samples). Samples of each type were randomly divided into the calibration, prediction and validation sets. For comparison, the PLS-DA models were established in three independent and two complex wavebands of visible (400 - 780 nm), short-NIR (780 - 1100 nm), long-NIR (1100 - 2498 nm), whole NIR (780 - 2498 nm) and whole scanning (400 - 2498 nm). In independent validation, the five models all achieved good discriminant effects. Among them, the visible region model achieved the best effect. The recognition-accuracy rates in validation of negative, positive and total samples achieved 100%, 95.6% and 97.5%, respectively. The results indicated the feasibility of wine brand identification with Vis-NIR spectroscopy.展开更多
Near-infrared spectra of pathogenic bacteria (salmonella and Listeria monocytogenes ) were determined, and the spectral data were analyzed by the projection discriminant analysis based on principal component analysis ...Near-infrared spectra of pathogenic bacteria (salmonella and Listeria monocytogenes ) were determined, and the spectral data were analyzed by the projection discriminant analysis based on principal component analysis (PCA). The expected results were obtained. The results showed that salmonella and L. monocytogenes could be distinguished from each other by the near-infrared spectroscopy of the whole cells, cell walls or cytoplasm.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
Identification of plant-pathogenic fungi is time-consuming due to cultivation and microscopic examination and can be influenced by the interpretation of the micro-morphological characters observed.The present investig...Identification of plant-pathogenic fungi is time-consuming due to cultivation and microscopic examination and can be influenced by the interpretation of the micro-morphological characters observed.The present investigation aimed to create a simple but sophisticated method for the identification of plant-pathogenic fungi by Fourier transform infrared(FTIR)spectroscopy.In this study,FTIR-attenuated total reflectance(ATR)spectroscopy was used in combination with chemometric analysis for identification of important pathogenic fungi of horticultural plants.Mixtures of mycelia and spores from 27fungal strains belonging to nine different families were collected from liquid PD or solid PDA media cultures and subjected to FTIR-ATR spectroscopy measurements.The FTIR-ATR spectra ranging from 4 000to 400cm-1 were obtained.To classify the FTIRATR spectra,cluster analysis was compared with canonical vitiate analysis(CVA)in the spectral regions of3 050~2 800and 1 800~900cm-1.Results showed that the identification accuracies achieved 97.53%and99.18%for the cluster analysis and CVA analysis,respectively,demonstrating the high potential of this technique for fungal strain identification.展开更多
The identification of soy sauce adulteration can avoid fraud, and protect the rights and interests of producers and consumers. Based on two measurement models (1 mm, 10 mm), the visible and near-infrared (Vis-NIR) spe...The identification of soy sauce adulteration can avoid fraud, and protect the rights and interests of producers and consumers. Based on two measurement models (1 mm, 10 mm), the visible and near-infrared (Vis-NIR) spectroscopy combined with standard normal variate-partial least squares-discriminant analysis (SNV-PLS-DA) was used to establish the discriminant analysis models for adulterated and brewed soy sauces. Chubang soy sauce was selected as an identification brand (negative, 70). The adulteration samples (positive, 72) were prepared by mixing Chubang soy sauce and blended soy sauce with different adulteration rates. Among them, the “blended soy sauce” sample was concocted of salt water (NaCl), monosodium glutamate (C<sub>5</sub>H<sub>10</sub>NNaO<sub>5</sub>) and caramel color (C<sub>6</sub>H<sub>8</sub>O<sub>3</sub>). The rigorous calibration-prediction-validation sample design was adopted. For the case of 1 mm, five waveband models (visible, short-NIR, long-NIR, whole NIR and whole scanning regions) were established respectively;in the case of 10 mm, three waveband models (visible, short-NIR and visible-short-NIR regions) for unsaturated absorption were also established respectively. In independent validation, the models of all wavebands in the cases of 1 mm and 10 mm have achieved good discrimination effects. For the case of 1 mm, the visible model achieved the optimal validation effect, the validation recognition-accuracy rate (RAR<sub>V</sub>) was 99.6%;while in the case of 10 mm, both the visible and visible-short-NIR models achieved the optimal validation effect (RAR<sub>V</sub> = 100%). The detection method does not require reagents and is fast and simple, which is easy to promote the application. The results can provide valuable reference for designing small dedicated spectrometers with different measurement modals and different spectral regions.展开更多
To address the problem of identifying multiple types of additives in lubricating oil,a method based on midinfrared spectral band selection using the eXtreme Gradient Boosting(XGBoost)algorithm combined with the ant co...To address the problem of identifying multiple types of additives in lubricating oil,a method based on midinfrared spectral band selection using the eXtreme Gradient Boosting(XGBoost)algorithm combined with the ant colony optimization(ACO)algorithm is proposed.The XGBoost algorithm was used to train and test three additives,T534(alkyl diphenylamine),T308(isooctyl acid thiophospholipid octadecylamine),and T306(trimethylphenol phosphate),separately,in order to screen for the optimal combination of spectral bands for each additive.The ACO algorithm was used to optimize the parameters of the XGBoost algorithm to improve the identification accuracy.During this process,the support vector machine(SVM)and hybrid bat algorithms(HBA)were included as a comparison,generating four models:ACO-XGBoost,ACO-SVM,HBA-XGboost,and HBA-SVM.The results showed that all four models could identify the three additives efficiently,with the ACO-XGBoost model achieving 100%recognition of all three additives.In addition,the generalizability of the ACO-XGBoost model was further demonstrated by predicting a lubricating oil containing the three additives prepared in our laboratory and a collected sample of commercial oil currently in use。展开更多
Soft independent modeling of class analogy (SIMCA) was successful in classifying a large library of 758 commercially available, non-blended samples of acetate, cotton, polyester, rayon, silk and wool 89% - 98% of the ...Soft independent modeling of class analogy (SIMCA) was successful in classifying a large library of 758 commercially available, non-blended samples of acetate, cotton, polyester, rayon, silk and wool 89% - 98% of the time at the 95% confidence level (p = 0.05 significance level). In the present study, cotton and silk had a 62% and 24% chance, respectively, of being classified with their own group and also with rayon. SIMCA correctly identified a counterfeit “silk” sample as polyester. When coupled with diffuse NIR reflectance spectroscopy and a large sample library, SIMCA shows considerable promise as a quick, non-destructive, multivariate method for fiber identification. A major advantage is simplicity. No sample pretreatment of any kind was required, and no adjust-ments were made for fiber origin, manufacturing process residues, topical finishes, weave pattern, or dye content. Increasing the sample library should make the models more robust and improve identification rates over those reported in this paper.展开更多
We have developed a set of chemometric methods to address two critical issues in quality control of a precious traditional Chinese medicine (TCM), Dong'e Ejiao (DEE J). Based on near infrared (NIR) spectra of m...We have developed a set of chemometric methods to address two critical issues in quality control of a precious traditional Chinese medicine (TCM), Dong'e Ejiao (DEE J). Based on near infrared (NIR) spectra of multiple samples, the genuine manufacturer of DEE J, e.g. Dong'e Ejiao Co., Ltd., was accurately identified among 21 suppliers by the fingerprint method using Hotelling T2, distance to Model X (DModX), and similarity match value (SMV) as dis- criminate criteria. Soft independent modeling of the class analogy algorithm led to a misjudgment ratio of 6.2%, suggesting that the fingerprint method is more suitable for manufacturer identification. For another important feature related to clinical efficacy of DEE J, storage time, the partial least squares-discriminant analysis (PLS-DA) method was applied with a satisfactory misjudgment ratio (15.6%) and individual prediction error around 1 year. Our results demonstrate that NIR spectra comprehensively reflect the essential quality information of DEE J, and with the aid of proper chemometric algorithms, it is able to identify genuine manufacturer and determine accurate storage time. The overall results indicate the promising potential of NIR spectroscopy as an effective quality control tool for DEEJ and other precious TCM products.展开更多
文摘High-end wine brand is made through the use of high-quality grape variety and yeast strain, and through a unique process. Not only is it rich in nutrients, but also it has a unique taste and a fragrant scent. Brand identification of wine is difficult and complex because of high similarity. In this paper, visible and near-infrared (NIR) spectroscopy combined with partial least squares discriminant analysis (PLS-DA) was used to explore the feasibility of wine brand identification. Chilean Aoyo wine (2016 vintage) was selected as the identification brand (negative, 100 samples), and various other brands of wine were used as interference brands (positive, 373 samples). Samples of each type were randomly divided into the calibration, prediction and validation sets. For comparison, the PLS-DA models were established in three independent and two complex wavebands of visible (400 - 780 nm), short-NIR (780 - 1100 nm), long-NIR (1100 - 2498 nm), whole NIR (780 - 2498 nm) and whole scanning (400 - 2498 nm). In independent validation, the five models all achieved good discriminant effects. Among them, the visible region model achieved the best effect. The recognition-accuracy rates in validation of negative, positive and total samples achieved 100%, 95.6% and 97.5%, respectively. The results indicated the feasibility of wine brand identification with Vis-NIR spectroscopy.
文摘Near-infrared spectra of pathogenic bacteria (salmonella and Listeria monocytogenes ) were determined, and the spectral data were analyzed by the projection discriminant analysis based on principal component analysis (PCA). The expected results were obtained. The results showed that salmonella and L. monocytogenes could be distinguished from each other by the near-infrared spectroscopy of the whole cells, cell walls or cytoplasm.
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the National Natural Science Foundation of China(31201473)the Science and Technology Innovation Program of the Chinese Academy of Agricultural Sciences(CAAS-ASTIP-IVFCAAS)funded by the Key Laboratory of Biology and Genetic Improvement of Horticultural Crops,Ministry of Agriculture,P.R.China
文摘Identification of plant-pathogenic fungi is time-consuming due to cultivation and microscopic examination and can be influenced by the interpretation of the micro-morphological characters observed.The present investigation aimed to create a simple but sophisticated method for the identification of plant-pathogenic fungi by Fourier transform infrared(FTIR)spectroscopy.In this study,FTIR-attenuated total reflectance(ATR)spectroscopy was used in combination with chemometric analysis for identification of important pathogenic fungi of horticultural plants.Mixtures of mycelia and spores from 27fungal strains belonging to nine different families were collected from liquid PD or solid PDA media cultures and subjected to FTIR-ATR spectroscopy measurements.The FTIR-ATR spectra ranging from 4 000to 400cm-1 were obtained.To classify the FTIRATR spectra,cluster analysis was compared with canonical vitiate analysis(CVA)in the spectral regions of3 050~2 800and 1 800~900cm-1.Results showed that the identification accuracies achieved 97.53%and99.18%for the cluster analysis and CVA analysis,respectively,demonstrating the high potential of this technique for fungal strain identification.
文摘The identification of soy sauce adulteration can avoid fraud, and protect the rights and interests of producers and consumers. Based on two measurement models (1 mm, 10 mm), the visible and near-infrared (Vis-NIR) spectroscopy combined with standard normal variate-partial least squares-discriminant analysis (SNV-PLS-DA) was used to establish the discriminant analysis models for adulterated and brewed soy sauces. Chubang soy sauce was selected as an identification brand (negative, 70). The adulteration samples (positive, 72) were prepared by mixing Chubang soy sauce and blended soy sauce with different adulteration rates. Among them, the “blended soy sauce” sample was concocted of salt water (NaCl), monosodium glutamate (C<sub>5</sub>H<sub>10</sub>NNaO<sub>5</sub>) and caramel color (C<sub>6</sub>H<sub>8</sub>O<sub>3</sub>). The rigorous calibration-prediction-validation sample design was adopted. For the case of 1 mm, five waveband models (visible, short-NIR, long-NIR, whole NIR and whole scanning regions) were established respectively;in the case of 10 mm, three waveband models (visible, short-NIR and visible-short-NIR regions) for unsaturated absorption were also established respectively. In independent validation, the models of all wavebands in the cases of 1 mm and 10 mm have achieved good discrimination effects. For the case of 1 mm, the visible model achieved the optimal validation effect, the validation recognition-accuracy rate (RAR<sub>V</sub>) was 99.6%;while in the case of 10 mm, both the visible and visible-short-NIR models achieved the optimal validation effect (RAR<sub>V</sub> = 100%). The detection method does not require reagents and is fast and simple, which is easy to promote the application. The results can provide valuable reference for designing small dedicated spectrometers with different measurement modals and different spectral regions.
基金the Beijing Natural Science Foundation(Grant No.2232066)the Open Project Foundation of State Key Laboratory of Solid Lubrication(Grant LSL-2212).
文摘To address the problem of identifying multiple types of additives in lubricating oil,a method based on midinfrared spectral band selection using the eXtreme Gradient Boosting(XGBoost)algorithm combined with the ant colony optimization(ACO)algorithm is proposed.The XGBoost algorithm was used to train and test three additives,T534(alkyl diphenylamine),T308(isooctyl acid thiophospholipid octadecylamine),and T306(trimethylphenol phosphate),separately,in order to screen for the optimal combination of spectral bands for each additive.The ACO algorithm was used to optimize the parameters of the XGBoost algorithm to improve the identification accuracy.During this process,the support vector machine(SVM)and hybrid bat algorithms(HBA)were included as a comparison,generating four models:ACO-XGBoost,ACO-SVM,HBA-XGboost,and HBA-SVM.The results showed that all four models could identify the three additives efficiently,with the ACO-XGBoost model achieving 100%recognition of all three additives.In addition,the generalizability of the ACO-XGBoost model was further demonstrated by predicting a lubricating oil containing the three additives prepared in our laboratory and a collected sample of commercial oil currently in use。
文摘Soft independent modeling of class analogy (SIMCA) was successful in classifying a large library of 758 commercially available, non-blended samples of acetate, cotton, polyester, rayon, silk and wool 89% - 98% of the time at the 95% confidence level (p = 0.05 significance level). In the present study, cotton and silk had a 62% and 24% chance, respectively, of being classified with their own group and also with rayon. SIMCA correctly identified a counterfeit “silk” sample as polyester. When coupled with diffuse NIR reflectance spectroscopy and a large sample library, SIMCA shows considerable promise as a quick, non-destructive, multivariate method for fiber identification. A major advantage is simplicity. No sample pretreatment of any kind was required, and no adjust-ments were made for fiber origin, manufacturing process residues, topical finishes, weave pattern, or dye content. Increasing the sample library should make the models more robust and improve identification rates over those reported in this paper.
基金Project supported by the National Science and Technology Major Project(No.2011ZX09201-201-10),China
文摘We have developed a set of chemometric methods to address two critical issues in quality control of a precious traditional Chinese medicine (TCM), Dong'e Ejiao (DEE J). Based on near infrared (NIR) spectra of multiple samples, the genuine manufacturer of DEE J, e.g. Dong'e Ejiao Co., Ltd., was accurately identified among 21 suppliers by the fingerprint method using Hotelling T2, distance to Model X (DModX), and similarity match value (SMV) as dis- criminate criteria. Soft independent modeling of the class analogy algorithm led to a misjudgment ratio of 6.2%, suggesting that the fingerprint method is more suitable for manufacturer identification. For another important feature related to clinical efficacy of DEE J, storage time, the partial least squares-discriminant analysis (PLS-DA) method was applied with a satisfactory misjudgment ratio (15.6%) and individual prediction error around 1 year. Our results demonstrate that NIR spectra comprehensively reflect the essential quality information of DEE J, and with the aid of proper chemometric algorithms, it is able to identify genuine manufacturer and determine accurate storage time. The overall results indicate the promising potential of NIR spectroscopy as an effective quality control tool for DEEJ and other precious TCM products.