To explore the effects of relative humidity(RH)on the quality of walnut kernels and establish a rapid,effective method/model for identifying their deterioration degree,walnut kernels were stored at 45℃for 90 days und...To explore the effects of relative humidity(RH)on the quality of walnut kernels and establish a rapid,effective method/model for identifying their deterioration degree,walnut kernels were stored at 45℃for 90 days under different RH conditions(35%,50%,65%and 80%)in this study.Every 15 days,changes in the kernels'color,acid values(AV),peroxide values(POV),fatty acid composition,contents of total phenols and soluble quinones,synchronous fluorescence spectra,and the compositions/contents of volatile organic compounds(VOCs)were analyzed.Partial least squares discriminant analysis(PLS-DA)and variable importance in projection(VIP)were used to conduct differential analysis of VOCs.The deterioration degree of walnut kernels was predicted using Pearson correlation analysis and a Back Propagation Neural Network(BPNN)model.The results showed that RH had a significant effect on the quality of walnut kernels,with 65%RH being the suitable storage condition for them.According to gas chromatography-mass spectrometry(GC-MS)analysis,a total of 40,34,23 and 17 characteristic VOCs were identified in the walnut kernels stored at RH of 35%,50%,65%and 80%,respectively.Among these VOCs,hexanal,1-octen-3-ol,4,5-dimethyltetrahydrofuran-2-one and DL-pantolactone were identified as potential volatile deterioration markers(PVDMs).Based on the POV limit standard of 1.0 mmol/kg for walnut oil,the threshold concentrations of these four PVDMs were 500-1000,50-100,10-15,and 30-60μg/100g,respectively.This research provides a reference for the quality monitoring and evaluation of walnut kernels during storage.展开更多
A new, simple and reliable method using HPLC-UV-ELSD was developed to generate the fingerprint of Ophiopogonis Radix. Homoisoflavonoids and steroidal saponins were determined simultaneously in a single run. A total of...A new, simple and reliable method using HPLC-UV-ELSD was developed to generate the fingerprint of Ophiopogonis Radix. Homoisoflavonoids and steroidal saponins were determined simultaneously in a single run. A total of 27 Ophiopogonis Radix samples were analyzed, and 18 reference substances were used for the identification of the common peaks. The fingerprint was further analyzed by chemometrics methods including similarity analysis （SA）, hierarchical clustering analysis （HCA） and principal component analysis （PCA）. The results indicated that the combination of chromatographic fingerprint and chemometrics analysis could be used for the geographical differentiation and quality evaluation of Ophiopognnis Radix.展开更多
The amino acid contents of five floral sources Chinese honeys(jujube, rape, chaste, acacia, and lungan) were measured using reversed phase high-performance liquid chromatography(RP-HPLC). The results showed that proli...The amino acid contents of five floral sources Chinese honeys(jujube, rape, chaste, acacia, and lungan) were measured using reversed phase high-performance liquid chromatography(RP-HPLC). The results showed that proline was the main amino acid in most of the analyzed samples. Phenylalanine presents at the highest content in chaste honey samples, and the total amino acid contents of chaste honeys were also significantly higher than those of other honey samples. Based on the amino acid contents, honey samples were classified using chemometric methods(cluster analysis(CA), principal component analysis(PCA), and discriminant analysis(DA)). According to the CA results, chaste honeys could be separated from other honeys, while the remaining samples were correctly grouped together when the chaste honey data were excluded. By using DA, the overall correct classification rate reached 100%. The results revealed that amino acid contents could potentially be used as indicators to identify the botanical origin of unifloral honeys.展开更多
The simultaneous determination of cobalt, copper and nickel using 1-（2-thiazolylazo）-2-naphthol （first figure of this article） by spectrophotometric method is a difficult problem in analytical chemistry, due to sp...The simultaneous determination of cobalt, copper and nickel using 1-（2-thiazolylazo）-2-naphthol （first figure of this article） by spectrophotometric method is a difficult problem in analytical chemistry, due to spectral interferences. By multivariate calibration methods, such as partial least squares （PLS） regression, it is possible to obtain a model adjusted to the concentration values of the mixtures used in the calibration range. Orthogonal signal correction （OSC） is a preprocessing technique used for removing the information unrelated to the target variables based on constrained principal component analysis. OSC is a suitable preprocessing method for PLS calibration of mixtures without loss of prediction capacity using spectrophotometric method. In this study, the calibration model is based on absorption spectra in the 550-750-nm range for 21 different mixtures of cobalt, copper and nickel. Calibration matrices were formed from samples containing 0.05-1.05, 0.05-1.30 and 0.05-0.80 μg·mL^-1 for cobalt, copper and nickel, respectively. The root mean square error of prediction （RMSEP） for cobalt, copper and nickel with OSC and without OSC were 0.007, 0.008, 0.011 and 0.031,0.037, 0.032 μg· mL^-1, respectively. This procedure allows the simultaneous determination of cobalt, copper and nickel in synthetic and real samples and good reliability of the determination was proved.展开更多
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
High performance liquid chromatographic(HPLC) fingerprints of Cassia seed,a traditional Chinese medicine(TCM),were developed by means of the chromatograms at two wavelengths of 238 and 282 nm.Then,the two data sets we...High performance liquid chromatographic(HPLC) fingerprints of Cassia seed,a traditional Chinese medicine(TCM),were developed by means of the chromatograms at two wavelengths of 238 and 282 nm.Then,the two data sets were combined into one matrix.The application of principal component analysis(PCA) for this data matrix showed that the samples were clustered into four groups in accordance with the plant sources and preparation procedures.Furthermore,partial least squares(PLS),back propagation artificial neural...展开更多
The essential and toxic element concentrations in buckwheat were analyzed by inductively coupled plasma optical emission spectrometer(ICP-OES).The concentration data were subjected to common chemometrics analyses,incl...The essential and toxic element concentrations in buckwheat were analyzed by inductively coupled plasma optical emission spectrometer(ICP-OES).The concentration data were subjected to common chemometrics analyses,including correlation analysis(CA),principal component analysis(PCA)and hierarchical cluster analysis(HCA),to gain better understanding of the differences among the tested samples.Our results indicated that the essential and toxic element concentrations were not different between Fagopyrum tataricum(L.)Gaertn and F.esculentum Moench.The element concentrations varied among buckwheat samples from different sources.Commercial tartary buckwheat tea contained several essential elements,thus,could be used as the source of essential elements.The detection of toxic heavy metals in commercial tartary buckwheat tea suggested that safety issue of such buckwheat products should be seriously concerned.Our results also revealed that the place of origin and the processing protocol of tartary buckwheat affected the element concentrations of the commercial form.The implications to the quality control and safety evaluation of buckwheat were extensively discussed.展开更多
There are two source plants for the traditional Chinese medicine Murrayae Folium et Cacumen(MFC)in Chinese Pharmacopoeia,i.e.Murraya exotica L.and M.paniculata(L.)Jack.Herein,a chemical comparison of M.exotica and M.p...There are two source plants for the traditional Chinese medicine Murrayae Folium et Cacumen(MFC)in Chinese Pharmacopoeia,i.e.Murraya exotica L.and M.paniculata(L.)Jack.Herein,a chemical comparison of M.exotica and M.paniculata by high performance liquid chromatography(HPLC)fingerprint analysis coupled with chemometrics and network pharmacology was performed.The main peaks in the fingerprints were identified by liquid chromatography coupled with ion trap/time-of-flight mass spectrometry(LC-IT-TOF-MS)and authenticated by references.The chemometrics results showed that the HPLC fingerprints of these two species were clearly divided into two categories using hierarchical cluster analysis(HCA)and principal component analysis(PCA),and a total of 13 significantly differentiated markers were screened out by orthogonal partial least squares-discriminant analysis(OPLS-DA).However,the following network pharmacology analysis showed that these discriminated markers were found to act via many common targets and metabolic pathways,indicating the possibly similar pharmacological effects and mechanisms for M.exotica and M.paniculata.The above results provide valuable evidence for the equivalent use of these two plants in clinical settings.Moreover,the chromatographic fingerprint analysis coupled with chemometrics and network pharmacology supplies an efficient approach for the comparative analysis of multi-source TCMs like MFC.展开更多
The interactions of carbofuran and DNA were studied using voltammetry and fluorescence spectroscopy.The formation of carbofuran-DNA makes the current peak of DNA decreased by voltammetry method.The binding number（n）...The interactions of carbofuran and DNA were studied using voltammetry and fluorescence spectroscopy.The formation of carbofuran-DNA makes the current peak of DNA decreased by voltammetry method.The binding number（n） and constant（Ka） for complex carbofuran-DNA were calculated to be 1.06±0.04 and 0.11±0.03mol^-1 L,respectively by fluorescence measurement.Chemometrics approach,such as singular value decomposition（SVD） was used to evaluate the number of spectral species in the drug-DNA binding process.And the pure spectra and concentration profiles in the kinetic system were clearly deduced by multivariate curve resolution alternating least squares（MCR-ALS） with the initial estimates by evolving factor analysis（EFA）.展开更多
A deeper understanding of the biological events occurring when bioprocess parameters changed will be of great value in improving the monoclonal antibodies (mAbs) production. Design of experiment (DoE) was applied to i...A deeper understanding of the biological events occurring when bioprocess parameters changed will be of great value in improving the monoclonal antibodies (mAbs) production. Design of experiment (DoE) was applied to investigate the effect of process parameters (pH, temperature shift and dissolve oxygen (DO)) on protein titer. The key metabolites connecting the critical process parameters (CPPs) with monoclonal antibody production were identified by different chemometrics tools. Finally, the biological events of marker metabolites relating with titer improvement were concluded. pH and temperature shift were identified as CPPs that affect the target protein titer. A series of metabolites influenced by the altered CPPs and correlated with protein titer were screened by principal component analysis (PCA) and Pearson' correlation test. The marker metabolites and their pathways linking CPPs to target protein titer in different culture phases were summarized. Metabolomics and chemometrics are promising data-driven tools to shine light into the biological black box between the bioprocess parameters and process performance.展开更多
To objectively classify and evaluate the strong aroma base liquors(SABLs)of different grades,solid-phase microextraction-mass spectrometry(SPME-MS)combined with chemometrics were used.Results showed that SPME-MS combi...To objectively classify and evaluate the strong aroma base liquors(SABLs)of different grades,solid-phase microextraction-mass spectrometry(SPME-MS)combined with chemometrics were used.Results showed that SPME-MS combined with a back-propagation artificial neural network(BPANN)method yielded almost the same recognition performance compared to linear discriminant analysis(LDA)in distinguishing different grades of SABL,with 84%recognition rate for the test set.Partial least squares(PLS),successive projection algorithm partial least squares(SPA-PLS)model,and competitive adaptive reweighed samplingpartial least squares(CARS-PLS)were established for the prediction of the four esters in the SABL.CARS-PLS model showed a greater advantage in the quantitative analysis of ethyl acetate,ethyl butyrate,ethyl caproate,and ethyl lactate.These results corroborated the hypothesis that SPME-MS combined with chemometrics can effectively achieve an accurate determination of different grades of SABL and prediction performance of esters.展开更多
The voltammetric behaviour of three 5-nitroimidazoles,metronidazole,tinidazole and ornidazole,was investigated,and a method was developed for the simultaneous determination of these compounds,based on their reduction ...The voltammetric behaviour of three 5-nitroimidazoles,metronidazole,tinidazole and ornidazole,was investigated,and a method was developed for the simultaneous determination of these compounds,based on their reduction at a hanging mercury drop electrode（HMDE） in pH 8.95 buffer with differential pulse voltammetric（DPV） approach.Well defined voltammetric waves with peak potentials of -692,-640 and -652 mV were observed for these compounds,respectively.It is difficult to determine them individually from their mixtures without preseparation,for their voltammetric peaks overlapped seriously,so the chemometrics were used to resolve the overlapped voltammogram and quantify the mixtures.The proposed method was successfully applied to the determination of three 5-nitroimidazoles in milk and honey samples.展开更多
Herbal medicines are popular natural medicines that have been used for decades.The use of alternative medicines continues to expand rapidly across the world.The World Health Organization suggests that quality assessme...Herbal medicines are popular natural medicines that have been used for decades.The use of alternative medicines continues to expand rapidly across the world.The World Health Organization suggests that quality assessment of natural medicines is essential for any therapeutic or health care applications,as their therapeutic potential varies between different geographic origins,plant species,and varieties.Classification of herbal medicines based on a limited number of secondary metabolites is not an ideal approach.Their quality should be considered based on a complete metabolic profile,as their pharmacological activity is not due to a few specific secondary metabolites but rather a larger group of bioactive compounds.A holistic and integrative approach using rapid and nondestructive analytical strategies for the screening of herbal medicines is required for robust characterization.In this study,a rapid and effective quality assessment system for geographical traceability,species,and variety-specific authenticity of the widely used natural medicines turmeric,Ocimum,and Withania somnifera was investigated using Fourier transform near-infrared(FT-NIR)spectroscopy-based metabolic fingerprinting.Four different geographical origins of turmeric,five different Ocimum species,and three different varieties of roots and leaves of Withania somnifera were studied with the aid of machine learning approaches.Extremely good discrimination(R^(2)>0.98,Q^(2)>0.97,and accuracy=1.0)with sensitivity and specificity of 100%was achieved using this metabolic fingerprinting strategy.Our study demonstrated that FT-NIR-based rapid metabolic fingerprinting can be used as a robust analytical method to authenticate several important medicinal herbs.展开更多
Differential pulse stripping voltammetry method（DPSV） was applied to the determination of three herbicides, ametryn, cyanatryn, and dimethametryn. It was found that their voltammograms overlapped strongly, and it is...Differential pulse stripping voltammetry method（DPSV） was applied to the determination of three herbicides, ametryn, cyanatryn, and dimethametryn. It was found that their voltammograms overlapped strongly, and it is difficult to determine these compounds individually from their mixtures. With the aid of chemometrics, classical least squares（CLS）, principal component regression（PCR） and partial least squares（PLS）, voltammogram resolution and quantitative analysis of the synthetic mixtures of the three compounds were successfully performed. The proposed method was also applied to the analysis of some real samples with satisfactory results.展开更多
A procedure for the simultaneous kinetic spectrophotometric determination of cephalexin and trimethoprim was described. It was based on the different reaction rate of oxidation of these compounds with yellow ammonium ...A procedure for the simultaneous kinetic spectrophotometric determination of cephalexin and trimethoprim was described. It was based on the different reaction rate of oxidation of these compounds with yellow ammonium cerous （Ⅳ） sulfate in acidic medium and colorless cerous （Ⅲ） sulfate was produced. The overlapped kinetic data was quantitatively resolved by the use of chemometric methods, partial least squares （PLS）, principal component regression （PCR） and radial basis function-artificial neural network （RBF-ANN）. The proposed method was also applied to the simultaneous determination of cephalexin and trimethoprim in pharmaceutical preparation and human urine with satisfied results, which compared well with those obtained by HPLC.展开更多
In order to better control the quality of Flos Puerariae(FP),qualitative and quantitative analyses were initially performed by using chemical fingerprint and chemometrics methods in this study.First,the fingerprint of...In order to better control the quality of Flos Puerariae(FP),qualitative and quantitative analyses were initially performed by using chemical fingerprint and chemometrics methods in this study.First,the fingerprint of FP was developed by HPLC and the chemical markers were screened out by similarity analysis(SA),hierarchical clustering analysis(HCA),principal components analysis(PCA),and orthogonal partial least squares discriminant analysis(OPLS-DA).Next,the chemical constituents in FP were profiled and identified by HPLC coupled to Fourier transform ion cyclotron resonance mass spectrometry(HPLCFT-ICR MS).Then,the characteristic constituents in FP were quantitatively analyzed by HPLC.As a result,31 common peaks were assigned in the fingerprint and 6 of them were considered as qualitative markers.A total of 35 chemical constituents were detected by HPLC-FT-ICR MS and 16 of them were unambiguously identified by comparing retention time,UV absorption wavelength,accurate mass,and MS/MS data with those of reference standards.Subsequently,the contents of glycitin,genistin,tectoridin,glycitein,genistein,and tectorigenin in 13 batches of FP were detected,ranging from 0.4438 to 11.06 mg/g,0.955 to 1.726 mg/g,9.81 to 57.22 mg/g,3.349 to 41.60 mg/g,0.3576 to 0.989 mg/g,and 2.126 to 9.99 mg/g,respectively.In conclusion,fingerprint analysis in combination with chemometrics methods could discover chemical markers for improving the quality control standard of FP.It is expected that the strategy applied in this study will be valuable for further quality control of other traditional Chinese medicines.展开更多
A reliable method for simultaneous determination of three antibiotic drugs（levofloxacin,gatifloxacin and lomefloxacin） by differential pulse stripping voltammetry（DPSV） in Britton-Robinson buffer（pH 7.96） was pr...A reliable method for simultaneous determination of three antibiotic drugs（levofloxacin,gatifloxacin and lomefloxacin） by differential pulse stripping voltammetry（DPSV） in Britton-Robinson buffer（pH 7.96） was presented.The method is based on adsorptive accumulation of the antibacterial drugs on a hanging mercury dropping electrode（HMDE）,followed by the reduction of the adsorptive species by the technique of DPSV.Optimal conditions,the deposition time of 80 s,the deposition potential of—1250 mV,and the scan rate of 25 mV/s,were obtained.The linear concentration ranges of 0.010-0.080μg/mL were obtained for all these three antibiotic drugs,while the detection limits were 2.38,3.20 and 1.60ng/mL for levofloxacin,gatifloxacin and lomefloxacin,respectively.In this work,chemometrics methods,such as classical least squares（CLS）,partial least squares（PLS）, principle component regression（PCR） and radial basis function-artificial neural networks（RBF-ANN）,were used to quantitatively resolve the overlapping signals.It was found that PCR gave the best results with total relative prediction error（RPE_T） of 7.71%.The proposed method was applied to determine these three drugs in several commercial food samples with spiked method and yielded satisfactory recoveries.展开更多
Chromatography-mass spectrometry(GC-MS)was used to analyze the volatile components of cut tobacco samples with the help of heuristic evolving latent projections(HELP).After extracting with simultaneous distillation an...Chromatography-mass spectrometry(GC-MS)was used to analyze the volatile components of cut tobacco samples with the help of heuristic evolving latent projections(HELP).After extracting with simultaneous distillation and extraction method,the volatile components in cut tobacco were detected by GC-MS.Then the obtained original two-dimensional data were resolved into pure mass spectra and chromatograms.The qualitative analysis was performed by similarity searches in the national institute of standards and technology(NIST)mass database with the obtained pure mass spectrum of each component and the quantitative results were obtained by calculating the volume of total two-way response.The accuracy of qualitative and quantitative results were greatly improved by using the two-dimensional comprehensive information of chromatograms and mass spectra.107 of 141 separated constituents in the total ion chromatogram of the volatile components were identified and quantified,accounting for about 88.01% of the total content.The result proves that the developed method is powerful for the analysis of complex cut tobacco samples.展开更多
This paper presents a study on the biotic/abiotic conditions of the S?o Giácomo sanitary landfill, located near the city of Caxias do Sul, Brazil, through statistical analysis of fourteen physic-chemical data set...This paper presents a study on the biotic/abiotic conditions of the S?o Giácomo sanitary landfill, located near the city of Caxias do Sul, Brazil, through statistical analysis of fourteen physic-chemical data sets for the leachate, produced in the garbage dump site over a long period of years. Different chemometric methods are used in the statistical analysis. For example, the correlations between the variables, related to the degraded organic matter and biological activity, are determined by means of multivariate methods. The results highlight that BOD, COD, VTS, FTS and TS give information on the anaerobic degradation of the organic matter contained in the cells, and suggest that the greater the contribution of the variables with positive weights in PC1 the greater the level of organic matter degradation. The variables TN, Amon Nit. and alkalinity are related to the biological activity and determine the potency of the variables in relation to time. The greater the contribution of the variables related to organic degradation the greater the values in PC2 and the lesser the potency of these variables, whose influence is greater in the second stage of anaerobic degradation. The variables of PC2 is important plans of the contamination of the leached in the bodies hídrics.展开更多
基金Anhui Province Scientific and Technological Research Project(202423110050025)National Key Research and Development Project(2023YFD2100400)。
文摘To explore the effects of relative humidity(RH)on the quality of walnut kernels and establish a rapid,effective method/model for identifying their deterioration degree,walnut kernels were stored at 45℃for 90 days under different RH conditions(35%,50%,65%and 80%)in this study.Every 15 days,changes in the kernels'color,acid values(AV),peroxide values(POV),fatty acid composition,contents of total phenols and soluble quinones,synchronous fluorescence spectra,and the compositions/contents of volatile organic compounds(VOCs)were analyzed.Partial least squares discriminant analysis(PLS-DA)and variable importance in projection(VIP)were used to conduct differential analysis of VOCs.The deterioration degree of walnut kernels was predicted using Pearson correlation analysis and a Back Propagation Neural Network(BPNN)model.The results showed that RH had a significant effect on the quality of walnut kernels,with 65%RH being the suitable storage condition for them.According to gas chromatography-mass spectrometry(GC-MS)analysis,a total of 40,34,23 and 17 characteristic VOCs were identified in the walnut kernels stored at RH of 35%,50%,65%and 80%,respectively.Among these VOCs,hexanal,1-octen-3-ol,4,5-dimethyltetrahydrofuran-2-one and DL-pantolactone were identified as potential volatile deterioration markers(PVDMs).Based on the POV limit standard of 1.0 mmol/kg for walnut oil,the threshold concentrations of these four PVDMs were 500-1000,50-100,10-15,and 30-60μg/100g,respectively.This research provides a reference for the quality monitoring and evaluation of walnut kernels during storage.
基金National Key Technology R&D Program"New Drug Innovation" of China (Grant No. 2012ZX09304-005,2012ZX09301002-002-002)
文摘A new, simple and reliable method using HPLC-UV-ELSD was developed to generate the fingerprint of Ophiopogonis Radix. Homoisoflavonoids and steroidal saponins were determined simultaneously in a single run. A total of 27 Ophiopogonis Radix samples were analyzed, and 18 reference substances were used for the identification of the common peaks. The fingerprint was further analyzed by chemometrics methods including similarity analysis （SA）, hierarchical clustering analysis （HCA） and principal component analysis （PCA）. The results indicated that the combination of chromatographic fingerprint and chemometrics analysis could be used for the geographical differentiation and quality evaluation of Ophiopognnis Radix.
基金financially supported by the National Natural Science Foundation of China (no. 31272510)the Science Foundation of Xi'an (no. NC1405(1))the Innovation Fund of Graduate Student of Northwest University (no. YZZ13034)
文摘The amino acid contents of five floral sources Chinese honeys(jujube, rape, chaste, acacia, and lungan) were measured using reversed phase high-performance liquid chromatography(RP-HPLC). The results showed that proline was the main amino acid in most of the analyzed samples. Phenylalanine presents at the highest content in chaste honey samples, and the total amino acid contents of chaste honeys were also significantly higher than those of other honey samples. Based on the amino acid contents, honey samples were classified using chemometric methods(cluster analysis(CA), principal component analysis(PCA), and discriminant analysis(DA)). According to the CA results, chaste honeys could be separated from other honeys, while the remaining samples were correctly grouped together when the chaste honey data were excluded. By using DA, the overall correct classification rate reached 100%. The results revealed that amino acid contents could potentially be used as indicators to identify the botanical origin of unifloral honeys.
文摘The simultaneous determination of cobalt, copper and nickel using 1-（2-thiazolylazo）-2-naphthol （first figure of this article） by spectrophotometric method is a difficult problem in analytical chemistry, due to spectral interferences. By multivariate calibration methods, such as partial least squares （PLS） regression, it is possible to obtain a model adjusted to the concentration values of the mixtures used in the calibration range. Orthogonal signal correction （OSC） is a preprocessing technique used for removing the information unrelated to the target variables based on constrained principal component analysis. OSC is a suitable preprocessing method for PLS calibration of mixtures without loss of prediction capacity using spectrophotometric method. In this study, the calibration model is based on absorption spectra in the 550-750-nm range for 21 different mixtures of cobalt, copper and nickel. Calibration matrices were formed from samples containing 0.05-1.05, 0.05-1.30 and 0.05-0.80 μg·mL^-1 for cobalt, copper and nickel, respectively. The root mean square error of prediction （RMSEP） for cobalt, copper and nickel with OSC and without OSC were 0.007, 0.008, 0.011 and 0.031,0.037, 0.032 μg· mL^-1, respectively. This procedure allows the simultaneous determination of cobalt, copper and nickel in synthetic and real samples and good reliability of the determination was proved.
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the financial support for this study by the National Natural Science Foundation of China(No.NSFC20562009)the Jiangxi Province Natural Science Foundation(No.JXNSF0620041)the State Key Laboratory of Food Science and Technology of Nanchang University(Nos.SKLF-MB200807 and SKLF-TS200819)
文摘High performance liquid chromatographic(HPLC) fingerprints of Cassia seed,a traditional Chinese medicine(TCM),were developed by means of the chromatograms at two wavelengths of 238 and 282 nm.Then,the two data sets were combined into one matrix.The application of principal component analysis(PCA) for this data matrix showed that the samples were clustered into four groups in accordance with the plant sources and preparation procedures.Furthermore,partial least squares(PLS),back propagation artificial neural...
基金the Key Technologies R&D Program of China during the 12th Five-Year Plan period(2012BAI27B07)the National Natural Science Foundation of China(81173653)+2 种基金the Administration of Traditional Chinese Medicine Department of Sichuan Province,China(2010-78)the Research Funds of Southwest University for Nationalities,China(13NLY01)the Earmarked Fund for China Agriculture Research System(CARS-08-D-3)
文摘The essential and toxic element concentrations in buckwheat were analyzed by inductively coupled plasma optical emission spectrometer(ICP-OES).The concentration data were subjected to common chemometrics analyses,including correlation analysis(CA),principal component analysis(PCA)and hierarchical cluster analysis(HCA),to gain better understanding of the differences among the tested samples.Our results indicated that the essential and toxic element concentrations were not different between Fagopyrum tataricum(L.)Gaertn and F.esculentum Moench.The element concentrations varied among buckwheat samples from different sources.Commercial tartary buckwheat tea contained several essential elements,thus,could be used as the source of essential elements.The detection of toxic heavy metals in commercial tartary buckwheat tea suggested that safety issue of such buckwheat products should be seriously concerned.Our results also revealed that the place of origin and the processing protocol of tartary buckwheat affected the element concentrations of the commercial form.The implications to the quality control and safety evaluation of buckwheat were extensively discussed.
基金supported by the National Natural Sciences Foundation of China(Nos.81773864,81973199,and81473106)the National Key Research and Development Project(No.2019YFC1711000)。
文摘There are two source plants for the traditional Chinese medicine Murrayae Folium et Cacumen(MFC)in Chinese Pharmacopoeia,i.e.Murraya exotica L.and M.paniculata(L.)Jack.Herein,a chemical comparison of M.exotica and M.paniculata by high performance liquid chromatography(HPLC)fingerprint analysis coupled with chemometrics and network pharmacology was performed.The main peaks in the fingerprints were identified by liquid chromatography coupled with ion trap/time-of-flight mass spectrometry(LC-IT-TOF-MS)and authenticated by references.The chemometrics results showed that the HPLC fingerprints of these two species were clearly divided into two categories using hierarchical cluster analysis(HCA)and principal component analysis(PCA),and a total of 13 significantly differentiated markers were screened out by orthogonal partial least squares-discriminant analysis(OPLS-DA).However,the following network pharmacology analysis showed that these discriminated markers were found to act via many common targets and metabolic pathways,indicating the possibly similar pharmacological effects and mechanisms for M.exotica and M.paniculata.The above results provide valuable evidence for the equivalent use of these two plants in clinical settings.Moreover,the chromatographic fingerprint analysis coupled with chemometrics and network pharmacology supplies an efficient approach for the comparative analysis of multi-source TCMs like MFC.
基金the financial support by the State Key Laboratory of Food Science and Technology of Nanchang University(Nos.SKLF-MB-200807 and SKLF-TS-200819)
文摘The interactions of carbofuran and DNA were studied using voltammetry and fluorescence spectroscopy.The formation of carbofuran-DNA makes the current peak of DNA decreased by voltammetry method.The binding number（n） and constant（Ka） for complex carbofuran-DNA were calculated to be 1.06±0.04 and 0.11±0.03mol^-1 L,respectively by fluorescence measurement.Chemometrics approach,such as singular value decomposition（SVD） was used to evaluate the number of spectral species in the drug-DNA binding process.And the pure spectra and concentration profiles in the kinetic system were clearly deduced by multivariate curve resolution alternating least squares（MCR-ALS） with the initial estimates by evolving factor analysis（EFA）.
基金Supported by the Science and Technology Development Program of Zhejiang Province(2017C03003)
文摘A deeper understanding of the biological events occurring when bioprocess parameters changed will be of great value in improving the monoclonal antibodies (mAbs) production. Design of experiment (DoE) was applied to investigate the effect of process parameters (pH, temperature shift and dissolve oxygen (DO)) on protein titer. The key metabolites connecting the critical process parameters (CPPs) with monoclonal antibody production were identified by different chemometrics tools. Finally, the biological events of marker metabolites relating with titer improvement were concluded. pH and temperature shift were identified as CPPs that affect the target protein titer. A series of metabolites influenced by the altered CPPs and correlated with protein titer were screened by principal component analysis (PCA) and Pearson' correlation test. The marker metabolites and their pathways linking CPPs to target protein titer in different culture phases were summarized. Metabolomics and chemometrics are promising data-driven tools to shine light into the biological black box between the bioprocess parameters and process performance.
基金The study was supported by the Key Research and Development Program of Jiangsu Province(BE2020312)National Natural Science Foundation of China(31671844)+2 种基金Open Project of National Engineering Laboratory for Agri-product Quality Traceability(AQT-2019-YB7)Science Foundation for Postdoctoral in Jiangsu Province(1501100C)Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD).
文摘To objectively classify and evaluate the strong aroma base liquors(SABLs)of different grades,solid-phase microextraction-mass spectrometry(SPME-MS)combined with chemometrics were used.Results showed that SPME-MS combined with a back-propagation artificial neural network(BPANN)method yielded almost the same recognition performance compared to linear discriminant analysis(LDA)in distinguishing different grades of SABL,with 84%recognition rate for the test set.Partial least squares(PLS),successive projection algorithm partial least squares(SPA-PLS)model,and competitive adaptive reweighed samplingpartial least squares(CARS-PLS)were established for the prediction of the four esters in the SABL.CARS-PLS model showed a greater advantage in the quantitative analysis of ethyl acetate,ethyl butyrate,ethyl caproate,and ethyl lactate.These results corroborated the hypothesis that SPME-MS combined with chemometrics can effectively achieve an accurate determination of different grades of SABL and prediction performance of esters.
文摘The voltammetric behaviour of three 5-nitroimidazoles,metronidazole,tinidazole and ornidazole,was investigated,and a method was developed for the simultaneous determination of these compounds,based on their reduction at a hanging mercury drop electrode（HMDE） in pH 8.95 buffer with differential pulse voltammetric（DPV） approach.Well defined voltammetric waves with peak potentials of -692,-640 and -652 mV were observed for these compounds,respectively.It is difficult to determine them individually from their mixtures without preseparation,for their voltammetric peaks overlapped seriously,so the chemometrics were used to resolve the overlapped voltammogram and quantify the mixtures.The proposed method was successfully applied to the determination of three 5-nitroimidazoles in milk and honey samples.
基金Department of Science and Technology-SERB-SRG research grant(Grant No.:SRG/2021/000750-G)and Department of Biotechnology for Ramalingaswami grant(Grant No.:BT/RLF/Re-entry/21/2020)Director,Prabodh Kumar Trivedi,of CSIR-CIMAP for providing infrastructure,facility,and funding support from CSIR,India(Grant Nos.:FC2020-23/NMITLI/TLP0001&TLP0002)We acknowledge Dr.Ritu Trivedi(CSIR-CDRI Lucknow,India)for support and Dr.Abolie Girme and Dr.Lal Hingorani(Pharmanza herbal Pvt.Ltd,India)for providing Withania somnifera samples.We acknowledge Dr.Neerja Tiwari for FT-NIR access,Ms.Manju Yadav and Ms.Namita Gupta for HPLC access,and Ms.Anju Yadav for GC-MS access.Authors would like to thank Aroma mission HCP-0007,India for funding support.Prof.Christopher T.Elliott would like to thank Bualuang ASEAN Chair Professor Fund,UK and Queen's University Belfast Fund,UK.
文摘Herbal medicines are popular natural medicines that have been used for decades.The use of alternative medicines continues to expand rapidly across the world.The World Health Organization suggests that quality assessment of natural medicines is essential for any therapeutic or health care applications,as their therapeutic potential varies between different geographic origins,plant species,and varieties.Classification of herbal medicines based on a limited number of secondary metabolites is not an ideal approach.Their quality should be considered based on a complete metabolic profile,as their pharmacological activity is not due to a few specific secondary metabolites but rather a larger group of bioactive compounds.A holistic and integrative approach using rapid and nondestructive analytical strategies for the screening of herbal medicines is required for robust characterization.In this study,a rapid and effective quality assessment system for geographical traceability,species,and variety-specific authenticity of the widely used natural medicines turmeric,Ocimum,and Withania somnifera was investigated using Fourier transform near-infrared(FT-NIR)spectroscopy-based metabolic fingerprinting.Four different geographical origins of turmeric,five different Ocimum species,and three different varieties of roots and leaves of Withania somnifera were studied with the aid of machine learning approaches.Extremely good discrimination(R^(2)>0.98,Q^(2)>0.97,and accuracy=1.0)with sensitivity and specificity of 100%was achieved using this metabolic fingerprinting strategy.Our study demonstrated that FT-NIR-based rapid metabolic fingerprinting can be used as a robust analytical method to authenticate several important medicinal herbs.
基金Supported by the National Natural Science Foundation of China(No. 20562009)the Natural Science Foundation of Jiangxi Province, China(No. 0620041)+1 种基金the State Key Laboratory of the Chemo/Biosensing and Chemometrics of Hunan University, Chi-na(No. 2005-22)the Program for Changjiang Scholars and Innovative Research Team in Universities of China(No. IRT0540).
文摘Differential pulse stripping voltammetry method（DPSV） was applied to the determination of three herbicides, ametryn, cyanatryn, and dimethametryn. It was found that their voltammograms overlapped strongly, and it is difficult to determine these compounds individually from their mixtures. With the aid of chemometrics, classical least squares（CLS）, principal component regression（PCR） and partial least squares（PLS）, voltammogram resolution and quantitative analysis of the synthetic mixtures of the three compounds were successfully performed. The proposed method was also applied to the analysis of some real samples with satisfactory results.
基金the financial support from the National Natural Science Foundation of China(No.20562009)the Natural Science Foundation of Jiangxi Province(No.0620041)+1 种基金the State Key Laboratory of the Chemo/Biosensing and Chemometrics of Hunan University(No.2005-22)the program for Changjiang Scholars and Innovative Research Team in Universities(No.IRT0540).
文摘A procedure for the simultaneous kinetic spectrophotometric determination of cephalexin and trimethoprim was described. It was based on the different reaction rate of oxidation of these compounds with yellow ammonium cerous （Ⅳ） sulfate in acidic medium and colorless cerous （Ⅲ） sulfate was produced. The overlapped kinetic data was quantitatively resolved by the use of chemometric methods, partial least squares （PLS）, principal component regression （PCR） and radial basis function-artificial neural network （RBF-ANN）. The proposed method was also applied to the simultaneous determination of cephalexin and trimethoprim in pharmaceutical preparation and human urine with satisfied results, which compared well with those obtained by HPLC.
基金supported by Liaoning Province Natural Science Foundation(Grant No.:2021-MS-220).
文摘In order to better control the quality of Flos Puerariae(FP),qualitative and quantitative analyses were initially performed by using chemical fingerprint and chemometrics methods in this study.First,the fingerprint of FP was developed by HPLC and the chemical markers were screened out by similarity analysis(SA),hierarchical clustering analysis(HCA),principal components analysis(PCA),and orthogonal partial least squares discriminant analysis(OPLS-DA).Next,the chemical constituents in FP were profiled and identified by HPLC coupled to Fourier transform ion cyclotron resonance mass spectrometry(HPLCFT-ICR MS).Then,the characteristic constituents in FP were quantitatively analyzed by HPLC.As a result,31 common peaks were assigned in the fingerprint and 6 of them were considered as qualitative markers.A total of 35 chemical constituents were detected by HPLC-FT-ICR MS and 16 of them were unambiguously identified by comparing retention time,UV absorption wavelength,accurate mass,and MS/MS data with those of reference standards.Subsequently,the contents of glycitin,genistin,tectoridin,glycitein,genistein,and tectorigenin in 13 batches of FP were detected,ranging from 0.4438 to 11.06 mg/g,0.955 to 1.726 mg/g,9.81 to 57.22 mg/g,3.349 to 41.60 mg/g,0.3576 to 0.989 mg/g,and 2.126 to 9.99 mg/g,respectively.In conclusion,fingerprint analysis in combination with chemometrics methods could discover chemical markers for improving the quality control standard of FP.It is expected that the strategy applied in this study will be valuable for further quality control of other traditional Chinese medicines.
基金support by the National Natural Science Foundation of China (No21065007)the State Key Laboratory of Food Science and Technology of Nanchang University(SKLF-MB-201002 and SKLF-TS-200919)
文摘A reliable method for simultaneous determination of three antibiotic drugs（levofloxacin,gatifloxacin and lomefloxacin） by differential pulse stripping voltammetry（DPSV） in Britton-Robinson buffer（pH 7.96） was presented.The method is based on adsorptive accumulation of the antibacterial drugs on a hanging mercury dropping electrode（HMDE）,followed by the reduction of the adsorptive species by the technique of DPSV.Optimal conditions,the deposition time of 80 s,the deposition potential of—1250 mV,and the scan rate of 25 mV/s,were obtained.The linear concentration ranges of 0.010-0.080μg/mL were obtained for all these three antibiotic drugs,while the detection limits were 2.38,3.20 and 1.60ng/mL for levofloxacin,gatifloxacin and lomefloxacin,respectively.In this work,chemometrics methods,such as classical least squares（CLS）,partial least squares（PLS）, principle component regression（PCR） and radial basis function-artificial neural networks（RBF-ANN）,were used to quantitatively resolve the overlapping signals.It was found that PCR gave the best results with total relative prediction error（RPE_T） of 7.71%.The proposed method was applied to determine these three drugs in several commercial food samples with spiked method and yielded satisfactory recoveries.
基金Project supported by the Postdoctoral Foundation of Changde Cigarette FactoryProject(20060400887) supported by China Postdoctoral Science Foundation
文摘Chromatography-mass spectrometry(GC-MS)was used to analyze the volatile components of cut tobacco samples with the help of heuristic evolving latent projections(HELP).After extracting with simultaneous distillation and extraction method,the volatile components in cut tobacco were detected by GC-MS.Then the obtained original two-dimensional data were resolved into pure mass spectra and chromatograms.The qualitative analysis was performed by similarity searches in the national institute of standards and technology(NIST)mass database with the obtained pure mass spectrum of each component and the quantitative results were obtained by calculating the volume of total two-way response.The accuracy of qualitative and quantitative results were greatly improved by using the two-dimensional comprehensive information of chromatograms and mass spectra.107 of 141 separated constituents in the total ion chromatogram of the volatile components were identified and quantified,accounting for about 88.01% of the total content.The result proves that the developed method is powerful for the analysis of complex cut tobacco samples.
文摘This paper presents a study on the biotic/abiotic conditions of the S?o Giácomo sanitary landfill, located near the city of Caxias do Sul, Brazil, through statistical analysis of fourteen physic-chemical data sets for the leachate, produced in the garbage dump site over a long period of years. Different chemometric methods are used in the statistical analysis. For example, the correlations between the variables, related to the degraded organic matter and biological activity, are determined by means of multivariate methods. The results highlight that BOD, COD, VTS, FTS and TS give information on the anaerobic degradation of the organic matter contained in the cells, and suggest that the greater the contribution of the variables with positive weights in PC1 the greater the level of organic matter degradation. The variables TN, Amon Nit. and alkalinity are related to the biological activity and determine the potency of the variables in relation to time. The greater the contribution of the variables related to organic degradation the greater the values in PC2 and the lesser the potency of these variables, whose influence is greater in the second stage of anaerobic degradation. The variables of PC2 is important plans of the contamination of the leached in the bodies hídrics.
