滁菊的HPLC指纹图谱制作及其化学计量学分析

建立滁菊的HPLC指纹图谱,结合化学计量学手段对不同滁菊的指纹图谱进行分析研究,以期为滁菊的质量控制和产地追溯提供依据。采用HPLC法建立指纹图谱,并用中药色谱指纹图谱相似度评价系统(2012版)和系统聚类、主成分分析2种化学计量学法对指纹图谱和特征峰进行分析。分析结果发现样品有27个共有峰,12个滁菊样品具有较高的相似度,杭菊与滁菊的相似度较差,聚类分析与主成分分析结果和相似度分析结果一致。将HPLC指纹图谱与化学计量学结合可对滁菊进行鉴别和质量评价,为其质量控制和追溯提供了理论参考。     

食用牛肝菌不同部位紫外指纹图谱鉴别分析

采用紫外光谱技术结合主成分分析法,建立快速鉴别牛肝菌的不同部位及不同种类、产地的方法。通过单因素实验确定提取牛肝菌特征成分的最佳条件,制备测试液并进行紫外光谱测定。结果表明,牛肝菌样品的重现性、精密度和10h内稳定性的RSD（%）分别在0.09–1.81、0.11–1.92、0.06–2.33之间;牛肝菌不同部位紫外指纹图谱具有明显的指纹特性;主成分分析（PCA）表明菌盖和菌柄前3个主成分累积贡献率分别为94.797%和92.961%,能够反映样品的主要信息;SIMCA软件分析显示牛肝菌菌盖和菌柄化学成分积累不同。根据牛肝菌不同部位紫外光谱信息和主成分分析能区分同一牛肝菌的不同部位,鉴别不同种类、不同产地的食用牛肝菌。     

傅立叶变换红外光谱技术对两株大肠杆菌的鉴别

【目的】应用傅立叶变换红外光谱(Fourier transform infrared spectroscopy,FT-IR)技术对两株不同来源的大肠杆菌进行鉴别。【方法】用FT-IR技术对两株不同来源的大肠杆菌进行指纹图谱数据采集,用化学计量学分析方法对光谱进行分析。【结果】建立了基于主成分分析(Principal component analysis,PCA)和分级聚类分析(Hierarchical cluster analysis,HCA)两种聚类分析模型,均可将两株大肠杆菌进行成功区分。【结论】傅立叶变换红外光谱分析方法简便、快速、易操作,结果重现性好,可用于区分不同来源的同种细菌。     

不同产地川乌炮制前后差异性成分研究北大核心CSCD

为建立川乌及制川乌的高效液相色谱(HPLC)指纹图谱,并结合化学计量学方法和主成分含量测定和比较3个不同产地川乌炮制前后的差异成分。该文采用HPLC法,利用中药色谱指纹图谱相似度评价系统(2012版)计算相似度,并结合聚类分析(HCA)、主成分分析(PCA)、偏最小二乘判别分析(PLS-DA)、正交偏最小二乘判别分析(OPLS-DA)及主成分含量测定结果进行综合分析。结果表明:(1)建立了3个产地15批川乌炮制前后的HPLC指纹图谱,分别标定了25个和14个共有峰,并通过对照品指认出6个共有峰,分别为苯甲酰新乌头原碱(峰16)、苯甲酰乌头原碱(峰17)、苯甲酰次乌头原碱(峰18)、新乌头碱(峰21)、次乌头碱(峰22)、乌头碱(峰23)。(2)化学计量学方法分析显示,川乌炮制前后的30批样品被明显分为2类,15批川乌被分为3类,15批制川乌被分为3类,新乌头碱、次乌头碱等6个成分可能是不同产地川乌炮制前后的潜在差异成分。(3)炮制前后主成分含量测定结果均有不同程度的变化,四川江油所产川乌炮制前后部分成分含量明显高于另外两个产地所产川乌。该研究建立的指纹图谱精密度、重复性、稳定性均较好,结合化学计量学分析方法和主成分含量测定分析,可为不同产地川乌炮制前后质量控制提供参考。     

溪黄草药材4种基原植物的UPLC特征图谱鉴别研究CSCD

本研究采用UPLC法建立适用于鉴别溪黄草药材4种基原植物溪黄草Rabdosia serra(Maxim.)H.Hara、线纹香茶菜Rabdosia lophanthoides(Buch.-Ham.ex D.Don)H.Hara、纤花香茶菜Rabdosia lophanthoides var.graciliflora(Benth.)H.Hara和长叶香茶菜Rabdosia stracheyi(Benth.ex Hook.f.)Hara的特征图谱,并结合特征图谱的相似度评价、聚类分析(cluster analysis,CA)、主成分分析(principal component analysis,PCA)以及正交偏最小二乘法判别分析(orthogonal partial least squares-discriminate analysis,OPLS-DA)对4种基原植物的共有成分与差异性成分进行研究。从溪黄草、线纹香茶菜、纤花香茶菜和长叶香茶菜的特征图谱中分别标定了19、24、26、21个特征峰。除溪黄草外,其他3种基原植物各自样品的相似度较高;但是不同基原植物之间的相似度具有一定的差异性。通过CA、PCA可将溪黄草与其他3种基原植物明显区分,通过OPLS-DA可将线纹香茶菜、纤花香茶菜和长叶香茶菜区分。该研究建立的UPLC特征图谱结合化学计量学方法较全面地反映了溪黄草药材4种基原植物的化学成分,方法简便快速、专属性强,可为溪黄草药材的基原鉴别和质量分析与评价提供参考。     

基于化学计量学结合HPLC指纹图谱评价桔梗药材质量

建立了桔梗药材HPLC指纹图谱检测方法,并基于化学计量学对不同产地桔梗药材进行了分析,为科学评价桔梗药材质量提供参考。收集11个省份的22批次桔梗药材,建立HPLC-ELSD指纹图谱,确定了9个共有峰,并对其中4个共有峰进行了明确的化学成分指认;应用化学计量学的聚类分析(cluster analysis,CA)、主成分分析(principal component analysis,PCA)和偏最小二乘-判别分析(partial least squares discriminant analysis,PLS-DA)多种分析方法对不同批次桔梗药材的指纹图谱进行评价。结合产地气候特征发现,温带季风气候更适于桔梗药材生长,所含药效化学成分丰富,质量更佳。本研究所建立的桔梗药材指纹图谱方法快速准确、灵敏度高、重复性好,结合化学计量学分析,可以对不同产地的桔梗药材质量进行评价,可为该桔梗药材的质量控制提供科学依据。     

武夷山及周边地区黄精植物ISSR分子标记鉴定及HPLC指纹图谱研究

采用ISSR分子标记鉴定方法及HPLC色谱方法对武夷山及周边地区5份黄精植物样本进行DNA分子标记鉴定及指纹图谱分析,并通过聚类分析软件分别探讨其遗传相关聚类图谱。ISSR分子标记法能较好地对5份黄精植物样本进行区分,HPLC指纹图谱分析同样表明5份黄精样本化学成分存在一定的差别。DNA分子标记及HPLC指纹图谱分析的遗传相关聚类分析结果相似,表明武夷山及周边地区的野生黄精种质资源存在明显的差别。     

基于GC-MS分析不同基原车前草挥发油成分的异同CSCD

比较不同基原车前草挥发油成分的异同。采用水蒸气蒸馏法提取14批次车前草挥发油,气相色谱-质谱联用技术(GC-MS)分离鉴定各色谱峰的化学成分;将样品挥发油指纹图谱导入指纹图谱相似度评价系统,以平车前草P1为参照图谱,进行多点校正,得相似度;采用聚类分析(HCA)、主成分分析(PCA)及正交偏最小二乘法-判别分析(OPLS-DA)对14批次样品挥发油检测结果进行分析。结果显示,从14批样品挥发油中共鉴定出62种化学成分,9种共有成分,均以棕榈酸、亚油酸、α-亚麻酸为主要成分;14批次样品指纹图谱高度相似,相似度在0.967~0.999;HCA和PCA均不能将两种不同基原的车前草按照品种分为两类。上述结果表明车前草与平车前草挥发油成分相似度较高,其作为同一药材入药具有一定的科学依据。     

基于主成分分析和聚类分析的野生战骨红外指纹图谱比较研究

利用傅里叶变换红外光谱仪检测不同产地战骨的红外光谱,并通过主成分分析模型,聚类分析以及主成分载荷因子等化学计量学方法,对不同产地样本进行鉴别,找出不同产地样本化学组成的差异.结果表明:(1)在主成分分析模型检测产地中广西平果县和扶绥县产地相距最近,在三维图上的距离也最近,广西天峨县与扶绥县和田阳县相距较远,在散点图上的...     

不同产地桔梗HPLC指纹图谱及化学模式识别研究

为建立桔梗HPLC指纹图谱并对其质量控制方法进行探讨。研究采用YMC Hydrosphere C_(18)分析色谱柱(250×4.6 mm,5μm),以水和乙腈为流动相进行梯度洗脱,检测波长210 nm。建立不同产地15批桔梗药材HPLC指纹图谱。采用相似度评价、聚类分析、主成分分析和正交偏最小二乘判别分析等化学模式识别方法对不同产地桔梗质量及其控制方法进行分析和评价。建立的桔梗HPLC指纹图谱共标定21个共有峰,并通过对照品指认其中7个成分;不同产地桔梗相似度在0.927～0.991之间;聚类分析和主成分分析结果都将15批桔梗分为3类,利用正交偏最小二乘判别分析筛选出造成桔梗差异的13个色谱峰。本研究建立的HPLC指纹图谱结合化学模式识别的方法简便准确,能够为桔梗的质量控制和品质评价提供依据。     

Discrimination of Polygonati Rhizoma Species: An Investigation Utilizing High-Performance Liquid Chromatography Fingerprints and Chemometrics

Polygonati Rhizoma has been a famous traditional Chinese medicine (TCM) for two thousand years. It is increasingly being used not just as a traditional herbal medicine but also as a popular functional food. In this study, qualitative and quantitative analysis of PR from three different origins were initially performed using chemical fingerprint and chemometrics methods. Hierarchical cluster analysis (HCA) and Principal component analysis (PCA) were used to classify 60 PR samples from three different origins. The results revealed that the PR samples fell into three clusters related to the origins. In addition, pairwise comparison of varying PR and obtaining chemical markers between different species through the establishment of partial least squares discriminant analysis. Finally, chemical markers 9,13 and 17 were identified by LC/MS as disporopsin, 5,7-dihydroxy-3-(4′-hydroxybenzyl)-6,8-dimethylchroman-4-one and (3R)-5,7-dihydroxy-3-(4′-hydroxybenzyl)-6-methylchroman-4-one or isomer, respectively. In conclusion, these methods can be applied to identify and distinguish the quality of PR with other original plants and provide novel ideas for evaluating herbal products used in TCM.     

傅立叶变换红外光谱技术对5种沙门氏菌的快速分类鉴定

[目的]建立沙门氏菌属内鼠伤寒沙门氏菌、肠炎沙门氏菌、猪霍乱沙门氏菌、亚利桑那沙门氏菌、波斯坦沙门氏菌5种菌的傅立叶变换红外(Fourier transform infrared,FT-IR)光谱数据库及FT-IR分类鉴定方法.[方法]应用FT-IR技术对5种沙门氏菌进行指纹图谱数据采集,应用化学计量学分析方法对光谱进行分析.[结果]建立了5种沙门氏菌的标准FT-IR光谱数据库,用于FT-IR技术对5种可疑目标沙门氏菌进行鉴定;建立了基于主成分分析(Principal component analysis,PCA)和分级聚类分析(Hierarchical cluster analysis,HCA)两种聚类分析模型,均可成功将5种沙门氏菌进行区分.[结论]傅立叶变换红外光谱分析方法简便、快速、易操作,结果重现性好,是一种区分5种沙门氏菌的有效方法.     

基于多元统计分析的不同诃子属药材多指标成分研究

建立了诃子属药材的多指标成分含量测定方法,为诃子属药材的质量评价提供依据。测定44批不同诃子属药材中7个鞣质类成分含量,并结合方差分析、聚类分析(HCA)、主成分分析(PCA)和正交偏最小二乘法-判别分析(OPLS-DA)评价诃子属3种不同药材的鞣质类成分差异。可见诃子属3种药材中7个成分含量存在明显差异,方差分析结果显示,不同品种间的成分含量差异均具有统计学意义(P<0.05);聚类分析、主成分分析及正交偏最小二乘法-判别分析结果显示,不同品种药材间7个化学成分含量上存在一定差异,主成分分析及正交偏最小二乘法-判别分析分析结果确定不同诃子属药材间的主要差异成分为安石榴苷A、安石榴苷B、诃子酸、柯里拉京、诃藜勒酸、没食子酸。本研究建立的方法简便、准确,为诃子属药材的质量控制提供了可靠的分析方法与参考依据。     

Characterization of bacterial growth and the influence of antibiotics by means of UV resonance Raman spectroscopy

In this work we monitor the bacterial growth of a Bacillus pumilus batch culture by means of UV resonance Raman spectroscopy. Excitation with a wavelength of 244 nm especially enhances the Raman scattering of the aromatic amino acids and the nucleic acid bases and therefore is a good method to track the metabolic changes that occur during bacterial growth. Furthermore, a drug from the fluoroquinolone group is added to the bacterial suspension at the beginning of the exponential growth phase. With the help of chemometrical methods such as hierarchical cluster analysis (HCA) and principal component analysis (PCA) it is possible to visualize the small changes that occur in the UV resonance Raman spectra due to the interaction of the drug with its biological targets DNA and the enzyme gyrase within the bacterial cell.     

Differentiation ofFusarium spp. by Fourier Transform Infrared (FT-IR) spectroscopy

Fourier Transform Infrared (FT-IR) spectroscopy, in combination with chemometrics, was investigated as a simple method to differentiateFusarium spp. Strains were grown on solid culture plates for sporulation. Spectral data of spores ofFusarium spp. were recorded within the range from 4000 to 400 cm^?1. Hierarchical cluster analysis (HCA) and principal components analysis (PCA) were used to study the clusters in the data of spectral regions of 3000–2800 and 1800–1480 cm^?1. The virtual rate of correct differentiation (100%) was achieved for both the HCA and PCA. FT-IR technique shows high potential as a novel, accurate and easy-to-use differentiation method eagerly sought for the routine differentiation ofFusarium isolates from a wide range of environmental sources.     

Fingerprint and relationship composition-antioxidant activity of the essential oil of Saccocalyx satureioides Coss. & Dur

Saccocalyx satureioides Coss. & Dur. is an endemic Algerian plant species growing in pre-desert area. The aerial parts are commonly used in the folk medicine. The fingerprint of the aerial part of S. satureioides essential oil (EO) collected periodically at different growing stages was established by GC and GC/MS analyses. Besides, the seasonal variations of the EO components were also investigated. In order to highlight the effect of seasonal variation/variability of the EO composition on the fingerprint pattern, chemometrics methods including principal component analysis (PCA) and heatmap associated with hierarchical clustering analysis (HCA) were applied. The antioxidant activity of the EO was measured using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing antioxidant power (FRAP) assays. The relationship between GC fingerprint and antioxidant activity named spectrum-effect relationship was investigated by partial least squares (PLS) regression. The EO fingerprint was essentially marked by the three major oxygenated monoterpenes which were α-terpineol (34.48–42.43%), borneol (15.24–23.37%) and thymol (19.27–26.96%). Successfully, multivariate models were developed to relate the antioxidant activities responses to the EO chemical composition.     

The study of fingerprint characteristics of the emanations from human arm skin using the original sampling system by SPME-GC/MS

An efficient and noninvasive method consisting of an original sampling device, solid phase microextraction (SPME) and gas chromatography-mass spectrometry (GC-MS) was developed to analyze volatile organic emanations from the skin of human arms. The emanations were sampled by SPME connected with the active sampling device for 30 min and transferred into GC-MS immediately for the consequent analysis. The sampling projects for 15 candidates were scheduled in both winter and spring with the same optimized conditions. Thirty-five compounds were finally identified according to various degrees of certainty. Different emission behaviors specified with principal component analysis (PCA) and similar fingerprint characteristics were observed clearly by comparisons of chromatograms of different seasons. Top ten emanations contributing to characteristics in different seasons were attempted to be described using comparisons based on common model strategy. The large amounts of experimental data were all handled by the corresponding chemometrics strategies with the homemade chromatographic data processing system. The results suggest that the analysis based on fingerprint characteristics of human skin emanations could provide useful and important clues to reveal biomarkers among the mixture of human skin emanations.