Modern chromatography-mass spectrometer(MS) technology is an essential weapon in the exploration of traditional Chinese medicines(TCMs) which is based on the "effectiveness-material basis-quality markers(Q-marker...Modern chromatography-mass spectrometer(MS) technology is an essential weapon in the exploration of traditional Chinese medicines(TCMs) which is based on the "effectiveness-material basis-quality markers(Q-markers)". Nevertheless, the hardware bottleneck and irregular operation will limit the accuracy and comprehensiveness of test results. Chemometrics was thereby used to solve the existing problems: 1) The method of ‘design-modeling-optimization’ can be adopted to solve the multi-factor and multi-level problems in sample preparation/parameter setting;2) The approaches of signal processing can be used to calibrate the deviation from retention time(rt) dimension and mass-to-charge ratio(m/z) dimension in different types of instruments;3) The methods of multivariate calibration and multivariate resolution can be utilized to analyze the co-eluting peaks in complex samples. When the researchers need to capture essential information on raw data sets extracting the higher level of information on essential features, 1) The significant components which affects the drug properties/efficacy can be find by the pattern recognition and variable selection;2) Fingerprint-efficacy modeling is explored to clarify the material basis, or to screen out the Q-markers of biological significance;3) Chemometric tools can apply to integrate chemical(metabolic) fingerprints with network pharmacology, bioinformatics, omics and others from a multi-level perspective. Under these programs, the qualitative/quantitative works will achieve in chemical(metabolic) fingerprint and metabolic trajectories, which leads to an accurate reflection of "material basis and Q-markers" in TCMs. Likewise, an in-depth hidden information can be disclosed, so that the components of drug properties/efficacy will be found. More importantly,multidimensional data can be integrated with fingerprints to acquire more hidden information.展开更多
The increasing use of petrodiesel-biodiesel fuel blends throughout the world requires fast, economic and efficient analytical techniques that can be used for the quality control of these fuels. In this work, we develo...The increasing use of petrodiesel-biodiesel fuel blends throughout the world requires fast, economic and efficient analytical techniques that can be used for the quality control of these fuels. In this work, we developed an analytical method for determining the concentration of African palm biodiesel in blends with petrodiesel;the method is based on infrared spectroscopy (FTIR-ATR). To build a prediction model, nineteen petrodiesel-biodiesel blends were prepared in triplicate with biodiesel concentrations for 0%-100% by weight. The blends were analyzed using Fourier transform infrared spectroscopy, the spectral fingerprint data were used to build a prediction model through PLS regression. The optimal number of principal components (PCs), the standard error of calibration (SEC), the standard validation error (SEV), the correlation coefficient of calibration (r Cal) and the validation correlation coefficient (r Val) were used to validate the predictive ability of the model. The results show that the model obtained in this work has a good ability for determining the concentration of African palm biodiesel in petrodiesel-biodiesel blends.展开更多
Vibrational spectroscopy analysis of full-ripened fig fruits(Ficus carica L.)was acquired using Fourier-transformed infrared(FTIR)spectroscopy by attenuated total reflectance(ATR).The objective of this study was to in...Vibrational spectroscopy analysis of full-ripened fig fruits(Ficus carica L.)was acquired using Fourier-transformed infrared(FTIR)spectroscopy by attenuated total reflectance(ATR).The objective of this study was to investigate accurate discrimination of 25 fig cultivars using chemometric analysis of both ATR-FTIR fingerprinting and in-vitro antioxidant activity along with chromatic coordinates color.In-vitro antioxidant activity was assessed through three methods and displayed statistically significant differences across cultivars and between the fruit parts,with promising antioxidant potency.Infrared spectra were measured separately on both peels and pulp to better know which fruit part provides high discrimination throughput between cultivars.The results showed vibration intensities of five fingerprint regions displaying statically significant differences.The highest vibration intensity occurred in the region of 1175-940 cm^(-1)including the phenols fingerprint.Principal components analysis based on integrated intensities corresponding to fingerprint regions,revealed two main groups in pulp samples,while five groups in peels samples.The pulp extracts of’Nabout’showed a typical vibration in 3000-2800 cm^(-1)and 1775-1725 cm^(-1)regions and,therefore was classified as single subset in cultivars scatterplot.This cultivar had a lightcolored fig and exhibited the highest antioxidant potency for all essays particularly in peel extracts.The biochemical assessment and FTIR fingerprinting data were involved in PCA analysis,and that displayed some dissimilarities in the classification patterns,given the fact that antioxidant activities and chromaticity together could not totally explain the classification based on FTIR fingerprinting between peel and pulp.Application of FTIR-ATR spectroscopy to discriminate fig cultivars seems to be a rapid,accurate and cost-effective alternative to laborious measurement techniques,in fig quality screening and preselection,such as chromatography analysis.This study suggests the use of fig peels for a high-level discrimination while using ATR-FTIR spectroscopy,since it provides high-throughput screening framework.展开更多
基金financially supported by Hunan 2011 Collaborative Innovation Center of Chemical Engineering & Technology with Environmental Benignity and Effective Resource Utilization, Hunan Province Natural Science Fund (No. 2016JJ4085, 2020JJ4569)the Key Project of Hunan Provincial Education Department (18A055)the Open Project Program of the Chongqing TCM Key Laboratory for Metabolic Disease (Chongqing Medical University)。
文摘Modern chromatography-mass spectrometer(MS) technology is an essential weapon in the exploration of traditional Chinese medicines(TCMs) which is based on the "effectiveness-material basis-quality markers(Q-markers)". Nevertheless, the hardware bottleneck and irregular operation will limit the accuracy and comprehensiveness of test results. Chemometrics was thereby used to solve the existing problems: 1) The method of ‘design-modeling-optimization’ can be adopted to solve the multi-factor and multi-level problems in sample preparation/parameter setting;2) The approaches of signal processing can be used to calibrate the deviation from retention time(rt) dimension and mass-to-charge ratio(m/z) dimension in different types of instruments;3) The methods of multivariate calibration and multivariate resolution can be utilized to analyze the co-eluting peaks in complex samples. When the researchers need to capture essential information on raw data sets extracting the higher level of information on essential features, 1) The significant components which affects the drug properties/efficacy can be find by the pattern recognition and variable selection;2) Fingerprint-efficacy modeling is explored to clarify the material basis, or to screen out the Q-markers of biological significance;3) Chemometric tools can apply to integrate chemical(metabolic) fingerprints with network pharmacology, bioinformatics, omics and others from a multi-level perspective. Under these programs, the qualitative/quantitative works will achieve in chemical(metabolic) fingerprint and metabolic trajectories, which leads to an accurate reflection of "material basis and Q-markers" in TCMs. Likewise, an in-depth hidden information can be disclosed, so that the components of drug properties/efficacy will be found. More importantly,multidimensional data can be integrated with fingerprints to acquire more hidden information.
文摘The increasing use of petrodiesel-biodiesel fuel blends throughout the world requires fast, economic and efficient analytical techniques that can be used for the quality control of these fuels. In this work, we developed an analytical method for determining the concentration of African palm biodiesel in blends with petrodiesel;the method is based on infrared spectroscopy (FTIR-ATR). To build a prediction model, nineteen petrodiesel-biodiesel blends were prepared in triplicate with biodiesel concentrations for 0%-100% by weight. The blends were analyzed using Fourier transform infrared spectroscopy, the spectral fingerprint data were used to build a prediction model through PLS regression. The optimal number of principal components (PCs), the standard error of calibration (SEC), the standard validation error (SEV), the correlation coefficient of calibration (r Cal) and the validation correlation coefficient (r Val) were used to validate the predictive ability of the model. The results show that the model obtained in this work has a good ability for determining the concentration of African palm biodiesel in petrodiesel-biodiesel blends.
文摘Vibrational spectroscopy analysis of full-ripened fig fruits(Ficus carica L.)was acquired using Fourier-transformed infrared(FTIR)spectroscopy by attenuated total reflectance(ATR).The objective of this study was to investigate accurate discrimination of 25 fig cultivars using chemometric analysis of both ATR-FTIR fingerprinting and in-vitro antioxidant activity along with chromatic coordinates color.In-vitro antioxidant activity was assessed through three methods and displayed statistically significant differences across cultivars and between the fruit parts,with promising antioxidant potency.Infrared spectra were measured separately on both peels and pulp to better know which fruit part provides high discrimination throughput between cultivars.The results showed vibration intensities of five fingerprint regions displaying statically significant differences.The highest vibration intensity occurred in the region of 1175-940 cm^(-1)including the phenols fingerprint.Principal components analysis based on integrated intensities corresponding to fingerprint regions,revealed two main groups in pulp samples,while five groups in peels samples.The pulp extracts of’Nabout’showed a typical vibration in 3000-2800 cm^(-1)and 1775-1725 cm^(-1)regions and,therefore was classified as single subset in cultivars scatterplot.This cultivar had a lightcolored fig and exhibited the highest antioxidant potency for all essays particularly in peel extracts.The biochemical assessment and FTIR fingerprinting data were involved in PCA analysis,and that displayed some dissimilarities in the classification patterns,given the fact that antioxidant activities and chromaticity together could not totally explain the classification based on FTIR fingerprinting between peel and pulp.Application of FTIR-ATR spectroscopy to discriminate fig cultivars seems to be a rapid,accurate and cost-effective alternative to laborious measurement techniques,in fig quality screening and preselection,such as chromatography analysis.This study suggests the use of fig peels for a high-level discrimination while using ATR-FTIR spectroscopy,since it provides high-throughput screening framework.
