Active volatile components in drug pair(DP)Herba Ephedrae-Ramulus Cinnamomi(HE-RC),single drug HE and RC were analyzed by gas chromatography/mass spectrometry(GC/MS),chemometric resolution method(CRM)and overall volum...Active volatile components in drug pair(DP)Herba Ephedrae-Ramulus Cinnamomi(HE-RC),single drug HE and RC were analyzed by gas chromatography/mass spectrometry(GC/MS),chemometric resolution method(CRM)and overall volume integration.By means of CRM,the two-dimensional data obtained from GC-MS instruments were resolved into a pure chromatogram and a mass spectrum of each chemical compound.In total,97,62,and 78 volatile chemical components in volatile oil of HE,RC,and DP HE-RC,were respectively determined qualitatively and quantitatively,accounting for 90.08%,91.62%,and 89.76% total contents of volatile oil of HE,RC,and DP HE-RC respectively.It is further demonstrated that the numbers of volatile components of DP HE-RC are almost the sum of those of two single drugs,but some relative contents of them are changed.Some new components,such as 1,6-dimethylhepta-1,3,5-triene,tetracyclo[4.2.1.1(2,5).0(9,10)]deca-3,7-diene,globulol and(E,E)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one are found in DP HE-RC because of chemical reactions and physical changes during decoction.展开更多
为研究傅里叶近红外光谱技术(Fourier transform near infrared spectroscopy,FT-NIRS)和电子鼻技术分别结合化学计量学方法对苹果霉心病的判别效果,以“红富士”霉心病苹果和健康苹果为试材,利用近红外光谱技术,基于主成分分析建立Fis...为研究傅里叶近红外光谱技术(Fourier transform near infrared spectroscopy,FT-NIRS)和电子鼻技术分别结合化学计量学方法对苹果霉心病的判别效果,以“红富士”霉心病苹果和健康苹果为试材,利用近红外光谱技术,基于主成分分析建立Fisher判别和多层感知器(multi-layer perceptron,MLP)神经网络模型;同时利用电子鼻技术分别结合Fisher判别、MLP神经网络和径向基函数神经网络3种化学计量学的方法建立判别模型。根据建模集和验证集的预测准确率综合考虑,基于主成分分析建立的MLP神经网络模型和电子鼻结合MLP神经网络模型对苹果霉心病的判别效果最好,验证集中的正确判别率分别达到87.7%和86.2%。说明电子鼻和近红外光谱技术均可以较好地判别苹果霉心病。展开更多
The chemical components of the essential oils in the barks and leaves of Eucommia ulmoides Oliver were analyzed and compared by chromatograms and mass spectra technique, heuristic evolving latent projections (HELP), a...The chemical components of the essential oils in the barks and leaves of Eucommia ulmoides Oliver were analyzed and compared by chromatograms and mass spectra technique, heuristic evolving latent projections (HELP), alternative moving window factor analysis (AMWFA) algorithms and normalization method based on the peak areas; the flavones in the barks and leaves of Eucommia ulmoides Oliver were separated on an ODS column by gradient elution carried out with the flow phase consisting of water, methanol and phosphoric acid (0.1%), and their contents were quantitatively determined by standard curve method and diode array detection (DAD) at 362 nm. The results show that 68 and 73 compounds respectively from essential oils of the barks and leaves of Eucommia ulmoides Oliver are identified, and there are 33 mutual compounds among 108 compounds determined. The total contents of these volatile components of the two samples possess 92.9% and 97.75% of the gross of the relevant essential oils, respectively; the contents of the rutin, quercetin and kaempferol in the barks and leaves of Eucommia ulmoides Oliver are 0.016 9, 0.003 6, 0.002 1 and 0.064 4, 0.030 2, 0.010 0 mg/g, respectively, and the determination recoveries are 95.2%-106.2%. The comparative analysis shows that for the barks and leaves of Eucommia ulmoides Oliver, there are significant differences in their components of the relevant essential oils and flavones.展开更多
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
基金Project (01962502) supported by the Natural Science Foundation of Hunan Province, China
文摘Active volatile components in drug pair(DP)Herba Ephedrae-Ramulus Cinnamomi(HE-RC),single drug HE and RC were analyzed by gas chromatography/mass spectrometry(GC/MS),chemometric resolution method(CRM)and overall volume integration.By means of CRM,the two-dimensional data obtained from GC-MS instruments were resolved into a pure chromatogram and a mass spectrum of each chemical compound.In total,97,62,and 78 volatile chemical components in volatile oil of HE,RC,and DP HE-RC,were respectively determined qualitatively and quantitatively,accounting for 90.08%,91.62%,and 89.76% total contents of volatile oil of HE,RC,and DP HE-RC respectively.It is further demonstrated that the numbers of volatile components of DP HE-RC are almost the sum of those of two single drugs,but some relative contents of them are changed.Some new components,such as 1,6-dimethylhepta-1,3,5-triene,tetracyclo[4.2.1.1(2,5).0(9,10)]deca-3,7-diene,globulol and(E,E)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one are found in DP HE-RC because of chemical reactions and physical changes during decoction.
基金Project(20235020) supported by the National Natural Science Foundation of China
文摘The chemical components of the essential oils in the barks and leaves of Eucommia ulmoides Oliver were analyzed and compared by chromatograms and mass spectra technique, heuristic evolving latent projections (HELP), alternative moving window factor analysis (AMWFA) algorithms and normalization method based on the peak areas; the flavones in the barks and leaves of Eucommia ulmoides Oliver were separated on an ODS column by gradient elution carried out with the flow phase consisting of water, methanol and phosphoric acid (0.1%), and their contents were quantitatively determined by standard curve method and diode array detection (DAD) at 362 nm. The results show that 68 and 73 compounds respectively from essential oils of the barks and leaves of Eucommia ulmoides Oliver are identified, and there are 33 mutual compounds among 108 compounds determined. The total contents of these volatile components of the two samples possess 92.9% and 97.75% of the gross of the relevant essential oils, respectively; the contents of the rutin, quercetin and kaempferol in the barks and leaves of Eucommia ulmoides Oliver are 0.016 9, 0.003 6, 0.002 1 and 0.064 4, 0.030 2, 0.010 0 mg/g, respectively, and the determination recoveries are 95.2%-106.2%. The comparative analysis shows that for the barks and leaves of Eucommia ulmoides Oliver, there are significant differences in their components of the relevant essential oils and flavones.
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.
