The goal of this paper is to explore the relationship between the inorganic elemental fingerprint and the geographical origin identification ofMeretricis concha, which is a commonly used marine traditional Chinese med...The goal of this paper is to explore the relationship between the inorganic elemental fingerprint and the geographical origin identification ofMeretricis concha, which is a commonly used marine traditional Chinese medicine （TCM） for the treatment of asthma and scald bums. For that, the inorganic elemental contents ofMeretricis concha from five sampling points in Jiaozhou Bay have been determined by means of inductively coupled plasma optical emission spectrometry, and the comparative investigations based on the contents of 14 inorganic elements （A1, As, Cd, Co, Cr, Cu, Fe, Hg, Mn, Mo, Ni, Pb, Se and Zn） of the samples from Jiaozhou Bay and the previous reported Rushan Bay were performed. It has been found that the samples from the two bays are ap- proximately classified into two kinds using hierarchical cluster analysis, and a four-factor model based on principle component analysis could explain approximately 75% of the detection data, also linear discriminant analysis can be used to develop a prediction model to distinguish the samples from Jiaozhou Bay and Rushan Bay with accuracy of about 93%. The results of the present investi- gation suggested that the inorganic elemental fingerprint based on the combination of the measured elemental content and chemom- etric analysis is a promising approach for verifying the geographical origin ofMeretricis concha, and this strategy should be valuable for the authenticity discrimination of some marine TCM.展开更多
The performance of different chemometric approaches was evaluated in the spectrophotometric determination of pharmaceutical mixtures characterized by having the amount of components with a very high ratio. Principal c...The performance of different chemometric approaches was evaluated in the spectrophotometric determination of pharmaceutical mixtures characterized by having the amount of components with a very high ratio. Principal component regression （PCR）, partial least squares with one dependent variable （PLS1） or multi-dependent variables （PLS2）, and multivariate curve resolution （MCR） were applied to the spectral data of a ternary mixture containing paracetamol, sodium ascorbate and chlorpheniramine （150：140：1, m/m/m）, and a quaternary mixture containing paracetamol, caffeine, phenylephrine and chlorpheniramine （125：6. 25：1.25：1, m/m/m/m）. The UV spectra of the calibration samples in the range of 200-320 nm were pre-treated by removing noise and useless data, and the wavelength regions having the most useful analytical information were selected using the regression coefficients calculated in the multivariate modeling. All the defined chemometric models were validated on external sample sets and then applied to commercial pharmaceutical formulations. Different data intervals, fixed at 0.5, 1.0, and 2.0 point/nm, were tested to optimize the prediction ability of the models. The best results were obtained using the PLSlcalibration models and the quantification of the species of a lower amount was sig- nificantly improved by adopting 0.5 data interval, which showed accuracy between 94.24% and 107.76%.展开更多
More than 2×10^(9)tonnes of proved oils have been found in the cratonic region of the Tarim Basin.The source rocks for these oils remain unresolved although the source rocks are marine facies within the Cambrian ...More than 2×10^(9)tonnes of proved oils have been found in the cratonic region of the Tarim Basin.The source rocks for these oils remain unresolved although the source rocks are marine facies within the Cambrian and Ordovician strata with total thickness over 5 km.So far,there is no systematic classifi-cation of these oils on the basis of source facies.In this study,a practical approach was presented to select effective and sensitive biomarker parameters for source facies and maturity assessments for the studied oils on the basis of biomarker classification by hierarchical cluster analysis(HCA).Twenty-one terpanes and steranes in oils from both the Tabei(Northern Tarim)and Tazhong(Central Tarim)uplifts were classified into three groups using HCA on the basis of terpane and sterane concentrations.The result of biomarker grouping mainly reflects the differences in thermal stabilities among biomarkers for the 45 Tabei oils,providing a general thermal stability sequence for terpanes and steranes that helps the se-lection of effective maturity parameters.However,biomarker grouping suggests that both source facies and thermal stability have major influences on relative biomarker concentrations for the 75 Tazhong oils.The Tabei oils are mainly derived from a single source with relatively homogeneous facies while the Tazhong oils are derived from multiple sources or a single source with more heterogeneous facies.Based on the HCA results,twelve terpane and sterane ratios were selected as source facies parameters for the Tabei and Tazhong oils.These studied oils were consequently classified into four families by HCA and principle component analysis(PCA)integrating the twelve selected facies parameters of terpanes and steranes along with Pr/n-C 17 and Ph/n-C 18 ratios.Family 1 and 2 oils are mainly in the Tabei uplift while Family 3 and 4 oils are almost in the Tazhong uplift.Family 1 and 2 oils are derived from source rocks located at the northern,central and southern areas of the Northern Depression and the Tabei Uplift with marine mudstone facies.Family 3 and 4 oils are derived from source rocks located mainly at the southern area of the Northern Depression and the Tazhong Uplift with carbonate and evaporite facies.This study provides a practical approach to trace oil origins for oil and condensate reservoirs in the Tarim Basin and elsewhere.展开更多
Lycium ruthenicum Murray,a plant widely cultivated in northwestern China,is integral to traditional Chinese medicine,with applications in treating menstrual disorders,cardiovascular diseases,and menopausal symptoms.De...Lycium ruthenicum Murray,a plant widely cultivated in northwestern China,is integral to traditional Chinese medicine,with applications in treating menstrual disorders,cardiovascular diseases,and menopausal symptoms.Despite its recognized medicinal value and use as a functional food,comprehensive knowledge of its metabolites and their pharmacological effects remains limited.This study presents an innovative approach using ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry(UPLC–QTOF/MS)to conduct a detailed analysis of both wild and cultivated L.ruthenicum samples.A total of 62 peaks were detected in the total ion current profile,with 59 metabolites identified based on accurate mass and MS/MS fragmentation patterns.Multivariate analyses revealed distinct chemical profiles that effectively differentiate between wild and cultivated samples,identifying six key chemical markers crucial for the classification of L.ruthenicum varieties.Furthermore,a comprehensive interaction network was constructed,highlighting the top 20 significant pathways,which elucidates the components–targets–pathways–disease relationships.These findings not only provide a robust methodology for quality assessment and geographical discrimination of L.ruthenicum but also lay a theoretical foundation for its future exploration in traditional Chinese medicine,thereby enhancing its potential as both a medicinal and functional food source.展开更多
Flavonoids are a class of natural polyphenolic compounds which cannot be synthesized by humans. These substances possess a series of biological properties, acting on biological systems as antioxidants. The purpose of ...Flavonoids are a class of natural polyphenolic compounds which cannot be synthesized by humans. These substances possess a series of biological properties, acting on biological systems as antioxidants. The purpose of this study was to analyze the properties of certain foods, determining the total flavonoids as well as their antioxidant activity and fat concentration. We evaluated several foods purchased at the local market, with respect to its antioxidant activity, using two experimental models, the discoloration of DPPH˙ radical and ABTS-. Some foods such as pitanga showed antioxidant activity. The lipid content of fatty foods like aaí, cacao and cupuaú was determined. Other foods, including pitanga, aaí, cacao and cupuaú, were evaluated for flavonoid content and antioxidant activity using multivariate statistical analysis (PCA) as a statistical tool to evaluate the correlation between these two parameters. As samples with ED50 up to 500 μg/mL show promising antioxidant activity, several Brazilian fruit and vegetables could be consumed to this end, with a good correlation between flavonoid content and antioxidant activity in most samples. The daily dose of different types of food for antioxidant activity has been calculated based on these results.展开更多
The American chestnut (<em>Castanea dentata</em>) was once a dominant tree species in the Appalachian Mountains and played a critical role in the ecological system. However, it was nearly eliminated by che...The American chestnut (<em>Castanea dentata</em>) was once a dominant tree species in the Appalachian Mountains and played a critical role in the ecological system. However, it was nearly eliminated by chestnut blight caused by the Ascomycetous fungus <em>Cryphonectria parasitica</em>. Identification of compounds specific to species and backcross hybrids may help further refine disease resistance breeding and testing. Phenolic compounds produced by plants are significant to their defense mechanisms against fungal pathogens. Therefore, an analytical platform has been developed to estimate the total phenolic content in leaf tissues of the American chestnut, Chinese chestnut (<em>Castanea mollissima</em>), and their backcross breeding generations (B<sub>3</sub>F<sub>2</sub> and B<sub>3</sub>F<sub>3</sub>) using the Folin-Ciocalteu reagent assay with UV/Vis spectrophotometry which may be used to predict blight resistance. Adsorption (765 nm) results from leaf tissue extraction in methanol/water (95%:5% v/v) and pH 2, show that the variations among these four tree species are significant (ANOVA p = 2.3 × 10<sup>-7</sup>). The kinetics of phenolic compound solid-liquid extraction was elaborated using Peleg, second order, Elovich, and power law models. In addition, extensive analysis using headspace solid phase microextraction (SPME) gas chromatography and mass spectrometry was conducted to identify volatile organic compounds (VOCs) from the leaf of American chestnut, Chinese chestnut, and their backcross hybrids B<sub>3</sub>F<sub>2</sub> and B<sub>3</sub>F<sub>3</sub>. A total of 67 VOCs were identified among all chestnut types. Many of the metabolites associated with the Chinese chestnut have been reported to have antifungal properties, whereas the native and hybrid American chestnut metabolites have not. Most of the antifungal metabolites showed the strongest efficacy towards the Ascomycota phylum. A partial least squares discriminant analysis (PLS-DA) model (R<sup>2</sup>X = 0.884, R<sup>2</sup>Y = 0.917, Q<sup>2</sup> = 0.584) differentiated chestnut species and hybrids within the first five principal component (PCs).展开更多
DNA barcoding and HPLC specific chromatogram were used to identify three kinds of Plumeria flowers respectively. DNAs extracted from the three Plumeria species were amplified by PCR with universal primers, and the psb...DNA barcoding and HPLC specific chromatogram were used to identify three kinds of Plumeria flowers respectively. DNAs extracted from the three Plumeria species were amplified by PCR with universal primers, and the psbA-trnH region was selected. All the amplified products were sequenced and the results were analyzed by MEGA 5.0. Chemometric methods including principal components analysis and hierarchical clustering analysis were conducted on the SAS 9.0 software to demonstrate the variability among samples. In conclusion, the psbA-trnH of all samples were successfully amplified from total DNA and sequenced. These three varieties of Plumeria can be differentiated by the psbA-trnH region and clustered into three groups respectively through building neighbor joining tree, which conformed to their germplasm origins. However, it was hard to distinguish them by HPLC specific chromatograms combined with chemometrics analysis. These indicated that DNA barcoding was a promising and reliable tool for the identification of three kinds of Plumeria flowers compared to HPLC specific chromatogram generally used. It could be treated as a powerful complementary method for traditional authentication, especially for those varieties which are difficult to be identified by conventional chromatography.展开更多
基金supported by the National Natural Science Foundation of China(No.51273184)the National Natural Science Foundation of China Shandong Joint Fund for Marine Science Research Centers(No.U1406402)
文摘The goal of this paper is to explore the relationship between the inorganic elemental fingerprint and the geographical origin identification ofMeretricis concha, which is a commonly used marine traditional Chinese medicine （TCM） for the treatment of asthma and scald bums. For that, the inorganic elemental contents ofMeretricis concha from five sampling points in Jiaozhou Bay have been determined by means of inductively coupled plasma optical emission spectrometry, and the comparative investigations based on the contents of 14 inorganic elements （A1, As, Cd, Co, Cr, Cu, Fe, Hg, Mn, Mo, Ni, Pb, Se and Zn） of the samples from Jiaozhou Bay and the previous reported Rushan Bay were performed. It has been found that the samples from the two bays are ap- proximately classified into two kinds using hierarchical cluster analysis, and a four-factor model based on principle component analysis could explain approximately 75% of the detection data, also linear discriminant analysis can be used to develop a prediction model to distinguish the samples from Jiaozhou Bay and Rushan Bay with accuracy of about 93%. The results of the present investi- gation suggested that the inorganic elemental fingerprint based on the combination of the measured elemental content and chemom- etric analysis is a promising approach for verifying the geographical origin ofMeretricis concha, and this strategy should be valuable for the authenticity discrimination of some marine TCM.
基金Ministero dell'Istruzione,dell'Universitàe della Ricerca(MIUR),Italy,for the financial support to this work,grant 60%2014
文摘The performance of different chemometric approaches was evaluated in the spectrophotometric determination of pharmaceutical mixtures characterized by having the amount of components with a very high ratio. Principal component regression （PCR）, partial least squares with one dependent variable （PLS1） or multi-dependent variables （PLS2）, and multivariate curve resolution （MCR） were applied to the spectral data of a ternary mixture containing paracetamol, sodium ascorbate and chlorpheniramine （150：140：1, m/m/m）, and a quaternary mixture containing paracetamol, caffeine, phenylephrine and chlorpheniramine （125：6. 25：1.25：1, m/m/m/m）. The UV spectra of the calibration samples in the range of 200-320 nm were pre-treated by removing noise and useless data, and the wavelength regions having the most useful analytical information were selected using the regression coefficients calculated in the multivariate modeling. All the defined chemometric models were validated on external sample sets and then applied to commercial pharmaceutical formulations. Different data intervals, fixed at 0.5, 1.0, and 2.0 point/nm, were tested to optimize the prediction ability of the models. The best results were obtained using the PLSlcalibration models and the quantification of the species of a lower amount was sig- nificantly improved by adopting 0.5 data interval, which showed accuracy between 94.24% and 107.76%.
基金funded by the Strategic Priority Research Program of the Chinese Academy of Sciences(XDA14010104)the National S&T Major Project of China(Grant No.2017ZX05008-002-030).
文摘More than 2×10^(9)tonnes of proved oils have been found in the cratonic region of the Tarim Basin.The source rocks for these oils remain unresolved although the source rocks are marine facies within the Cambrian and Ordovician strata with total thickness over 5 km.So far,there is no systematic classifi-cation of these oils on the basis of source facies.In this study,a practical approach was presented to select effective and sensitive biomarker parameters for source facies and maturity assessments for the studied oils on the basis of biomarker classification by hierarchical cluster analysis(HCA).Twenty-one terpanes and steranes in oils from both the Tabei(Northern Tarim)and Tazhong(Central Tarim)uplifts were classified into three groups using HCA on the basis of terpane and sterane concentrations.The result of biomarker grouping mainly reflects the differences in thermal stabilities among biomarkers for the 45 Tabei oils,providing a general thermal stability sequence for terpanes and steranes that helps the se-lection of effective maturity parameters.However,biomarker grouping suggests that both source facies and thermal stability have major influences on relative biomarker concentrations for the 75 Tazhong oils.The Tabei oils are mainly derived from a single source with relatively homogeneous facies while the Tazhong oils are derived from multiple sources or a single source with more heterogeneous facies.Based on the HCA results,twelve terpane and sterane ratios were selected as source facies parameters for the Tabei and Tazhong oils.These studied oils were consequently classified into four families by HCA and principle component analysis(PCA)integrating the twelve selected facies parameters of terpanes and steranes along with Pr/n-C 17 and Ph/n-C 18 ratios.Family 1 and 2 oils are mainly in the Tabei uplift while Family 3 and 4 oils are almost in the Tazhong uplift.Family 1 and 2 oils are derived from source rocks located at the northern,central and southern areas of the Northern Depression and the Tabei Uplift with marine mudstone facies.Family 3 and 4 oils are derived from source rocks located mainly at the southern area of the Northern Depression and the Tazhong Uplift with carbonate and evaporite facies.This study provides a practical approach to trace oil origins for oil and condensate reservoirs in the Tarim Basin and elsewhere.
基金supported by Qinghai Science and Technology Achievement Transformation Project(2021-SF-149),awarded to C.ChenInnovation and Entrepreneurship Training Program for College Students(S202410373040),awarded to C.ChenAnhui Provincial College Student Innovation and Entrepreneurship Project(20221502032),awarded to C.Chen.
文摘Lycium ruthenicum Murray,a plant widely cultivated in northwestern China,is integral to traditional Chinese medicine,with applications in treating menstrual disorders,cardiovascular diseases,and menopausal symptoms.Despite its recognized medicinal value and use as a functional food,comprehensive knowledge of its metabolites and their pharmacological effects remains limited.This study presents an innovative approach using ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry(UPLC–QTOF/MS)to conduct a detailed analysis of both wild and cultivated L.ruthenicum samples.A total of 62 peaks were detected in the total ion current profile,with 59 metabolites identified based on accurate mass and MS/MS fragmentation patterns.Multivariate analyses revealed distinct chemical profiles that effectively differentiate between wild and cultivated samples,identifying six key chemical markers crucial for the classification of L.ruthenicum varieties.Furthermore,a comprehensive interaction network was constructed,highlighting the top 20 significant pathways,which elucidates the components–targets–pathways–disease relationships.These findings not only provide a robust methodology for quality assessment and geographical discrimination of L.ruthenicum but also lay a theoretical foundation for its future exploration in traditional Chinese medicine,thereby enhancing its potential as both a medicinal and functional food source.
文摘Flavonoids are a class of natural polyphenolic compounds which cannot be synthesized by humans. These substances possess a series of biological properties, acting on biological systems as antioxidants. The purpose of this study was to analyze the properties of certain foods, determining the total flavonoids as well as their antioxidant activity and fat concentration. We evaluated several foods purchased at the local market, with respect to its antioxidant activity, using two experimental models, the discoloration of DPPH˙ radical and ABTS-. Some foods such as pitanga showed antioxidant activity. The lipid content of fatty foods like aaí, cacao and cupuaú was determined. Other foods, including pitanga, aaí, cacao and cupuaú, were evaluated for flavonoid content and antioxidant activity using multivariate statistical analysis (PCA) as a statistical tool to evaluate the correlation between these two parameters. As samples with ED50 up to 500 μg/mL show promising antioxidant activity, several Brazilian fruit and vegetables could be consumed to this end, with a good correlation between flavonoid content and antioxidant activity in most samples. The daily dose of different types of food for antioxidant activity has been calculated based on these results.
文摘The American chestnut (<em>Castanea dentata</em>) was once a dominant tree species in the Appalachian Mountains and played a critical role in the ecological system. However, it was nearly eliminated by chestnut blight caused by the Ascomycetous fungus <em>Cryphonectria parasitica</em>. Identification of compounds specific to species and backcross hybrids may help further refine disease resistance breeding and testing. Phenolic compounds produced by plants are significant to their defense mechanisms against fungal pathogens. Therefore, an analytical platform has been developed to estimate the total phenolic content in leaf tissues of the American chestnut, Chinese chestnut (<em>Castanea mollissima</em>), and their backcross breeding generations (B<sub>3</sub>F<sub>2</sub> and B<sub>3</sub>F<sub>3</sub>) using the Folin-Ciocalteu reagent assay with UV/Vis spectrophotometry which may be used to predict blight resistance. Adsorption (765 nm) results from leaf tissue extraction in methanol/water (95%:5% v/v) and pH 2, show that the variations among these four tree species are significant (ANOVA p = 2.3 × 10<sup>-7</sup>). The kinetics of phenolic compound solid-liquid extraction was elaborated using Peleg, second order, Elovich, and power law models. In addition, extensive analysis using headspace solid phase microextraction (SPME) gas chromatography and mass spectrometry was conducted to identify volatile organic compounds (VOCs) from the leaf of American chestnut, Chinese chestnut, and their backcross hybrids B<sub>3</sub>F<sub>2</sub> and B<sub>3</sub>F<sub>3</sub>. A total of 67 VOCs were identified among all chestnut types. Many of the metabolites associated with the Chinese chestnut have been reported to have antifungal properties, whereas the native and hybrid American chestnut metabolites have not. Most of the antifungal metabolites showed the strongest efficacy towards the Ascomycota phylum. A partial least squares discriminant analysis (PLS-DA) model (R<sup>2</sup>X = 0.884, R<sup>2</sup>Y = 0.917, Q<sup>2</sup> = 0.584) differentiated chestnut species and hybrids within the first five principal component (PCs).
基金supported by the Industry-University-Research Cooperation Program from Science and Technology Department of Guangdong Province (No.: 2013B090600058)the National Key Research and Development Program of China (2017YFC170116)
文摘DNA barcoding and HPLC specific chromatogram were used to identify three kinds of Plumeria flowers respectively. DNAs extracted from the three Plumeria species were amplified by PCR with universal primers, and the psbA-trnH region was selected. All the amplified products were sequenced and the results were analyzed by MEGA 5.0. Chemometric methods including principal components analysis and hierarchical clustering analysis were conducted on the SAS 9.0 software to demonstrate the variability among samples. In conclusion, the psbA-trnH of all samples were successfully amplified from total DNA and sequenced. These three varieties of Plumeria can be differentiated by the psbA-trnH region and clustered into three groups respectively through building neighbor joining tree, which conformed to their germplasm origins. However, it was hard to distinguish them by HPLC specific chromatograms combined with chemometrics analysis. These indicated that DNA barcoding was a promising and reliable tool for the identification of three kinds of Plumeria flowers compared to HPLC specific chromatogram generally used. It could be treated as a powerful complementary method for traditional authentication, especially for those varieties which are difficult to be identified by conventional chromatography.
