基于微量热法和主成分分析的盐酸巴马汀抗白色念珠菌作用的研究

采用LKB-2277生物活性检测系统, 测定了37 ℃时白色念珠菌在巴马汀作用下生长代谢的热谱曲线, 并获得9个相应的定量热动力学参数, 经主成分分析综合评价巴马汀的抗白色念珠菌作用. 结果表明巴马汀的抗白色念珠菌作用主要受热谱曲线第二指数生长期的生长速率常数k2和最大产热功率 的影响, 通过分析这两个主要参数的数值变化, 能更方便、快捷和准确地评价巴马汀的抗白色念珠菌作用, 为进一步评价其它药物和化合物的抗菌作用提供了有用的方法和基础.     

主成分分析同时单点pH滴定法研究

本文将主成分分析用于多组分同时单点ｐＨ滴定法中,讨论了方法原理,指定ｐＨ值的选择,建立了主成分分析常数矩阵,对四组分醇酮氧化酸试样及模拟样进行了多次测定,均获得了满意结果。     

基于主成分分析的彩色扫描仪光谱特性化

为了实现扫描仪在不同光源、不同观察者条件下准确获取颜色信息,最大程度的避免同色异谱现象,本文采用光谱的方法对扫描仪进行特性化处理,通过多项式回归和BP神经网络分别与主成分分析法结合,首先对检测样本的光谱反射率进行主成分分析,提取主成分与主成分系数,通过实验得到主成分系数与多项式回归、BP神经网络结构之间的转换模型,实现了扫描仪低维RGB信号对原始光谱反射率信息的重构,进而实现扫描仪的光谱特性化.实验结果表明,多项式项数为19项时,达到训练样本的均方根误差为1.7%,检测样本的均方根误差为1.9%.而包含15个隐层节点的单隐层BP神经网络结构为比较合理的网络结构,达到训练样本的均方根误差为1.3%,检测样本的均方根误差为1.5%.对彩色扫描仪的特征化处理,采用多项式回归法得到光谱特性化精度较低,采用BP神经网络模型能够实现更高的光谱特性化精度.     

Use of Chemometrics: Principal Component Analysis (PCA) and Principal Component Regression (PCR) for the Authentication of Orange Juice

ABSTRACT

Principal Component Analysis (PCA) was applied to a set of physico-chemical variables obtained from 41 samples of summer orange juice, in order to reduce the number of variables. Working with the covariance matrix, three components (which explained 98.27% of the variance) were taken. With the correlation matrix, four components which explained: 85.65% of the variance were taken. With the scores corresponding to both matrixes a principal component regression (PCR) was carried out against the dependent variable of Brix grades, so as to obtain two statistical models that would allow the detection of adulterations in pure orange juice, based on dilution and later masking by the addition of sugar. The models were tested with simulated dilutions of 41 samples of juice, to assess the effectiveness of each for the detection of adulterations. Both models turned out to be equally effective, detecting adulterations starting from about 15 % of dilution.     

支持向量机结台主成分分析辅助激光诱导击穿光谱技术识别鲜肉品种

为提高激光诱导击穿光谱技术(Laser-induced breakdown spectroscopy,LIBS)对鲜肉品种的识别率,采用支持向量机结合主成分分析算法辅助LIBS技术对鲜肉品种进行识别.对鲜肉切片用载玻片压平,采用LIBS技术对鲜肉组织(猪肉、牛肉和鸡肉)表面进行光谱数据的采集,每种鲜肉采集150幅光谱并进行随机排列,取前75幅光谱作为训练集建立模型,后75幅作为测试集测试建模结果.研究选取K、Ca、Na、Mg、Al、H、O等元素的49条归一化谱线数据进行主成分分析,并用所得数据建立支持向量机分类模型.结果表明,通过主成分分析降维,输入变量从49个优化减少到18个,模型建模速度从88.91 s降至55.52 s,提高了支持向量机的建模效率;并使预测集的平均识别率提高到89.11%.本研究为激光诱导击穿光谱技术在鲜肉品种快速分类领域提供了方法和数据参考.     

Effect of Cysteic Acid Position on the Negative Ion Fragmentation of Proteolytic Derived Peptides

A study on the effect of cysteic acid position on the types of fragment ions formed by collision-induced dissociation (CID) of [M – H]⁻ ions is presented. Of particular note is the observation of d-type fragment ions for peptides that contain an N-terminal cysteic acid (fixed negative charge) and cleavable amino acid side chains possessing a β-γ carbon–carbon bond. For example, the CID mass spectrum of oxidized cys-kemptide (C_oxLRRASLG) [M – H + O₃]⁻ ions contains abundant series of d-type fragment ions, and similar results are observed for oxidized cysteine-containing ribonuclease A proteolytic peptides. The d _i fragment ions are assumed to arise by a charge-remote and/or charge-assisted fragmentation mechanism, which both occur at high collision energies and involve consecutive reactions (i.e., the formation of a _i ions followed by the elimination of the side chain to form d _i ions).     

主成分分析同时单点R滴定法研究

将主成分分析用于单点Ｒ滴定法中，同时测定了镍矿中Ｎｉ，Ｃｕ，Ｃｏ含量，讨论了方法原理，指定电位的选择，建立了主成分分析常数矩阵，对２０个模拟样和矿样进行了分析，均获得满意结果。     

甲基氯硅烷初产品的组成分析

以气相色谱和色谱-质谱联用技术分析了甲基氯硅烷初产品的组成,对于其中的2-甲基-2-丁烯与甲基二氯硅烷的色谱重叠峰,采用醇解反应处理,并以样品中不会醇解的四甲基硅烷做参照来计算其含量。     

Thermal Decomposition of Medicinal Plant Raw Materials Based on Principal Component Analysis

Studies on the thermal decomposition of commercial raw plant materials used in medicine were performed. 144 independent samples of plant materials — herbs, leaves,flowers, inflorescences, fruits, roots, rhizomes and barks, collected by Medicinal Plant Works‘Herbapol’, were analyzed. Thermal decomposition was performed using OD-103 Derivatograph. As a result of analysis, it was established, that thermal decomposition of majority of samples proceeds through three stages. The analysis of fruits revealed, that their thermal decomposition proceeds in four stages. In order to obtain a more clear classification of the analyzed plant materials principal component analysis (PCA) was applied. Interpretation of the PCA results allows to state, that samples of raw materials from the same plant species in majority of cases are characterized by similar course of thermal decomposition due to similar chemical composition. In this way the differences in general chemical composition of medicinal plants raw materials can be determined. This revised version was published online in August 2006 with corrections to the Cover Date.     

ToF-SIMS Depth Profiling of Trehalose: The Effect of Analysis Beam Dose on the Quality of Depth Profiles

In static secondary ion mass spectrometry (SIMS) experiments, an analysis dose of 10(12) ions/cm(2) typically produces optimum results. However, the same dose used in dual beam depth profiling can significantly degrade the signal. This is because during each analysis cycle a high-energy beam is rastered across the same x-y location on the sample. If a sufficient amount of sample is not removed during each sputter cycle, the subsequent analysis cycle will sample a volume degraded by the previous analysis cycles. The dimensionless parameter R' is used to relate the amount of damage accumulated in the sample to the amount of analysis beam dose used relative to the etching beam. Depth profiles from trehalose films spin-cast onto silicon wafers acquired using Bi(1) (+) and Bi(3) (+) analysis beams were compared. As R' increased, the depth profile and the depth resolution (interface width) both degraded. At R' values below 0.04 for both Bi(1) (+) and Bi(3) (+), the shape of the profile as well as the depth resolution (9 nm) indicated that dual beam analysis can be superior to C(60) single beam depth profiling.     

主成分-线性判别法对大气易挥发性有机化合物的预警

应用遥感傅里叶变换红外光谱,采用主成分提取-线性判别分析(PCA-LDA)技术,对丙酮、二氯甲烷、甲苯、苯、氯仿和甲醇等六组分的任意混合体系进行定性鉴别。被选用的这6种大气有毒有机化合物的红外光谱图相互间存在着严重的混叠,并和反向传播人工神经网络(BP-ANN)的预测结果进行了比较。PCA-LDA的鉴别判对率达92.2%,识别率94.4%,误判率7.8%;BP-ANN分别为91.1%、95.6%和8.9%。结果表明PCA处理克服了LDA对多变量数据预测的局限性,预测性能和BP-ANN相当。鉴于BP-ANN计算耗时和繁琐,PCA-LDA模型被确定为建立VOCs预警模型最适当的方法。     

微量1,2—二氯乙烷在乙烯环氧化中的作用及其吸附态的表征

在乙烯环氧化的原料气中添加微量的1,2-二氯乙烷能较大地提高乙烯环氧化的选择性。1,2-二氯乙烷在反应条件下能分解出氯,并以强、弱两种吸附态存在于催化剂的表面上。它们一方面抑制催化剂表面起深度氧化作用的氧原子的吸附强度和浓度,一方面又排斥反应生成的环氧乙烷,使它更快地脱附,从而减少环氧乙烷异构化的机会,提高乙烯环氧化的选择性。同时吸附在催化剂表面上的氯又与乙烯反应生成1,2-二氯乙烷。这样有机氯化物在催化剂表面上的分解消耗和反应生成达成平衡,以维持催化反应的持续进行。     

CO Adsorption on N2‐Precovered NaY Faujasite: A FTIR Analysis of the Resulting Adsorbed Species

To productively complete the information regarding the reversible adsorption of a gas mixture on the micropores of cationic zeolites, the adsorption of the two gases N₂ and CO on NaY faujasite is taken as a model case study. We analyze herein CO adsorption (77 K) on two distinct N₂‐precovered NaY sets (low and medium). We outline the continuous desorption of N₂ adducts during CO admittance to full N₂ desorption for the highest CO loadings. These features contrast with preceding results obtained for N₂ loading on CO‐precovered NaY. By comparing these results with the sole CO admission and combining both studies regarding the co‐adsorption sets, we demonstrate the influence of the basic strength of the two gases regarding the nature of the surface‐adsorbed species formed. We also propose and discuss a hypothesis regarding the formation of adsorbed mixed species having both N₂ and CO as ligands. These new findings strengthen the statistical response of IR signatures as a helpful proposal for analyzing adsorbed species and their assignments. This survey completes the molecular understanding of gas‐mixture adsorption that lacks experimental data to date.     

SEM-EDS investigation on PM10 data collected in Central Italy: Principal Component Analysis and Hierarchical Cluster Analysis

Background

Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA) were applied on PM10 particle data in order to: identify particle clusters that can be differentiated on the bases of their chemical composition and morphology, investigate the relationship among the chemical and morphological parameters and evaluate differences among the sampling sites. PM10 was collected in 3 different sites in central Italy characterized by different conditions: yard, urban and rural sites. The concentration of 20 chemical parameters (C, O, Na, Mg, Al, Si, P, Cd, Cl, K, Ca, Sn, Ti, Cr, Mn, Fe, Co, Ni, Cu, Zn) were determined by Scanning Electron Microscopy – Energy Dispersive X-ray Spectroscopy (SEM-EDS) and the particle images were processed by an image analysis software in order to measure: Area, Aspect Ratio, Roundness, Fractal Dimension, Box Width, Box Height and Perimeter.

Result

Results revealed the presence of different clusters of particles, differentiated on the bases of chemical composition and morphological parameters (aluminosilicates, calcium particles, biological particles, soot, cenosphere, sodium chloride, sulphates, metallic particles, iron spherical particles). Aluminosilicates and Calcium particles of rural and urban sites showed a similar nature due to a mainly natural origin, while those of the yard site showed a more heterogeneous composition mainly related to human activity. Biological particles and soot can be differentiated on the bases of the higher loads of Fractal Dimension, which characterizes soot, and content of Na, Mg, Ca, Cl and K which characterize the biological ones. The soot of the urban site showed higher loadings of Roundness and Fractal Dimension than the soot belonging to the yard and rural sites, this was due to the different life time of the particles. The metal particles, characterized mainly by the higher loading of iron, were present in two morphological forms: spherical and angular particles. The first were generated by a fusion process at high temperature, while the second one had crustal origin (those characterized by typical terrigenous elements) and also human origin.

Conclusion

In this work a protocol for the morphological-chemical characterization of single particles has been developed. SEM analysis allows to classify particles in 10 different families and PCA and HCA have provided information about the sources of PM and similarities and differences among the sites.

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运用离子选择性电极研究氟离子与蛋白质的相互作用

摘要 在醋酸-醋酸钠缓冲溶液中（pH = 5.68）, 运用氟离子选择性电极研究了288 K～308 K时F–与牛血清蛋白（BSA）、牛血红蛋白（BHb）和卵清蛋白(OVA)的相互作用。F–和三种蛋白质相互作用体系的实验数据通过Klotz方程进行处理,得到了很好的线性关系,根据拟合的直线得到了F–在三种蛋白分子上的束缚位点数以及相应的束缚常数。结果表明,F–在BSA和BHb分子上的束缚位点数随着温度的升高而增大,而在OVA分子上的束缚位点数随着温度的升高而减小。另外,F–与BSA和BHb作用的束缚常数随着温度的升高,先减小后增大;而与OVA的束缚常数则表现出相反的规律,即先增大后减小。根据蛋白质分子二级结构的差别,对上述现象进行了合理的解释。运用热力学方程计算出了不同温度下每个束缚过程的热力学函数（△G,△H,△S）,说明F–和蛋白质分子之间主要依靠静电作用力相结合。     

主成分分析用于浙贝母中无机元素含量的研究

采用原子吸收光谱（AAS）法测定了10个浙贝母样品中12种无机元素的含量,建立浙贝母无机元素指纹图谱,并用SPSS13．0方差分析和主成分分析对浙贝母中的微量元素进行了分析。结果表明,浙贝母的特征无机元素是Cd,Cu,Pb,Mg,Cr,Fe,Zn。可见主成分分析法是浙贝母无机元素分析的有效方法。     

非那西丁的合成与复方阿司匹林的主成分分析——推荐一个有机化学实验

以对氨基苯乙醚为原料,与乙酸成盐提高溶解度与反应活性,再与乙酸酐发生亲核取代反应,两步制备非那西丁.以核磁共振氢谱对化合物结构进行解析,并且利用薄层色谱和高效液相色谱对复方阿司匹林中的有效成分进行分析,讨论了色谱技术之间的区别与联系.本实验内容包括加热回流、离心、重结晶、核磁共振波谱以及薄层色谱和高效液相色谱的应用,有利于培养学生的综合分析问题能力.     

Use of Principal Component and Cluster Analysis for the Comparison of Reversed-Phase HPLC Columns

Abstract

The retention of ethoxylated nonylhylphenyl surfactants was determined in reversed-phase high-performance liquid chromatography (RP-HPLC) using various supports (C1, C2, C6, C8, C18, polyethylene-coated silica, and polyethylene-coated alumina). The retention data matrix was evaluated both by principal component analysis and cluster analysis. The retention characteristics of both polyethylene-coated supports were similar to that of C1, the retention capacity of RP columns for surfactants increased with the increasing length of the covalently bonded hydrocarbon chain. The retention of ethoxylated surfactants depended nonlinearly on the length of ehtyleneoxide chain suggesting that the polar ethyleneoxide chains are in folded state under the chromatographic separation.     

Spectroscopic Investigation of the Structure of a Protein Adsorbed on a Hydrophobic Latex

Spectroscopic methods provide a powerful tool for investigating the structural properties of immobilized proteins. For that purpose, there was a strong need for a hydrophobic particle that allows determination of the adsorbed protein conformation by fluorescence and circular dichroism. Among the various hydrophobic suspensions that are available, perfluoro-alkoxy fluoro carbon Teflon latex satisfies the requirements of low light absorption and scattering. As an example, preliminary results of structural changes of a proteolytic enzyme dissolved in aqueous solution and in the adsorbed state are given.