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显微分光光度法与显微红外光谱综合方法在黑色中性笔字迹鉴定中的应用 总被引:2,自引:2,他引:0
以黑色中性笔字迹为研究对象,共收集10个不同厂家不同型号的样本56份,结合化学计量学的方法对黑色字迹样本的显微红外谱图和显微分光谱图进行处理.对显微红外谱图进行聚类分析和相似度比较,以区分不同成分的字迹;利用聚类分析,可将56份样本中的47份按成分不同分为6大类;利用相似度的概念,可对谱图的差异性进行量化;显微分光谱图主要进行色差计算,以区分不同色度的字迹;利用色差计算公式,计算两样品间的色差,共得1 596份色差数据,色差小于1的数据为31份,占全部比对样品的1.9%;将显微红外和显微分光分析结果进一步结合比对,可发现红外谱图聚为一类的样本之间有较大的色差,而色差很小的样本其红外谱图有较大差异,从而可将56份黑色字迹区分,为字迹的鉴定提供了新思路和新方法. 相似文献
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采用傅立叶变换红外光谱法对21个5种不同颜色的电线塑料护套样品进行了分析.从红外光谱图中可观察到样品特征峰的峰数、峰位、相对峰面积比均有差异,但可以归纳为两大类.其中同种颜色的不同样品在红外谱图中又反映出了不同的信息,这表明在外观颜色十分相近的情况下,采用此方法能够有效的为刑事案件现场遗留的各种塑料制品提供鉴别与比对. 相似文献
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采用红外光谱、二阶导数红外光谱和二维相关红外光谱,对四种不同产地的黄芪原药材进行了鉴别研究。结果表明:不同产地黄芪的红外光谱和二阶导数红外谱具有一定的相似度,与淀粉的红外谱图比对,4个不同产地的黄芪均含有淀粉,其中陕西绥德产黄芪的淀粉含量比其它3个产地黄芪的都要高。山西浑源和山西天镇产黄芪谱图的1 510、1 425cm-1木质素特征峰比内蒙古固阳和陕西绥德产黄芪的更为明显,说明前二者产黄芪中木质素含量高于后二者产黄芪。在二维相关红外谱图上,根据4个产地黄芪的相对峰强度的差异,可进行产地的鉴别。研究结果表明对于不同产地黄芪的鉴别,红外三级鉴定法是一种快速有效的新方法。 相似文献
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《分析试验室》2017,(12)
采用衰减全反射傅里叶变换红外光谱法(ATR-FTIR)对31个品牌电工胶带的粘合剂进行分析,通过红外特征吸收峰确定粘合剂的主要成分均为天然橡胶和丁苯橡胶混合物,不同品牌的样品通过红外光谱定性分析无法区分。通过OPUS软件分别选择天然橡胶和丁苯橡胶的红外特征吸收峰进行峰面积积分,计算两种物质特征峰面积的相对比例,采用单因素方差分析确定不同样品天然橡胶和丁苯橡胶特征峰面积的相对比例是否存在统计学差异,然后采用最小显著性差异法进行验后多重比较,分析特征峰面积相对比例存在统计学差异的品牌。31个品牌电工胶带组成的465组样品对中有422组可以区分,区分率达到90.8%。结果表明,通过红外光谱定量分析可实现不同品牌电工胶带粘合剂的区分。 相似文献
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利用在线红外技术监测3,4-双(4'-氨基呋咱基-3')氧化呋咱(DATF)的合成过程,并结合核独立成分分析算法对反应过程中获得的实时红外光谱数据进行解析,得到了反应物、中间体及产物各组分纯物质的红外光谱图.采用密度泛函理论B3LYP法,在6-31+G(d,p)基组水平上求得中间体的红外振动光谱,验证了所分离红外光谱图的正确性,从而推导出合理的合成反应机理.结果表明,核独立成分分析算法能合理地解析红外光谱在线数据,并有效捕捉合成反应的中间体,对合成反应机理的研究具有重要的指导意义. 相似文献
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Simona Codrua Aurora Cobzac Neli Kinga Olah Dorina Casoni 《Molecules (Basel, Switzerland)》2021,26(23)
In the current study, multiwavelength detection combined with color scales HPTLC fingerprinting procedure and chemometric approach were applied for direct clustering of a set of medicinal plants with different geographical growing areas. The fingerprints profiles of the hydroalcoholic extracts obtained after single and double development and detection under 254 nm and 365 nm, before and after selective spraying with specific derivatization reagents were evaluated by chemometric approaches. Principal component analysis (PCA) with factor analysis (FA) methods were used to reveal the contribution of red (R), green (G), blue (B) and, respectively, gray (K) color scale fingerprints to HPTLC classification of the analyzed samples. Hierarchical cluster analysis (HCA) was used to classify the medicinal plants based on measure of similarity of color scale fingerprint patterns. The 1-Pearson distance measurement with Ward’s amalgamation procedure proved to be the most convenient approach for the correct clustering of samples. Data from color scale fingerprints obtained for double development procedure and multiple visualization modes combined with appropriate chemometric methods proved to detect the similar medicinal plant extracts even though they are from different geographical regions, have different storage conditions and no specific markers are individually extracted. This approach could be proposed as a promising tool for authentication and identification studies of plant materials based on HPTLC fingerprinting analysis. 相似文献
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《Biomedical chromatography : BMC》2017,31(5)
A reliable and comprehensive method for identifying the origin and assessing the quality of Epimedium has been developed. The method is based on analysis of HPLC fingerprints, combined with similarity analysis, hierarchical cluster analysis (HCA), principal component analysis (PCA) and multi‐ingredient quantitative analysis. Nineteen batches of Epimedium , collected from different areas in the western regions of China, were used to establish the fingerprints and 18 peaks were selected for the analysis. Similarity analysis, HCA and PCA all classified the 19 areas into three groups. Simultaneous quantification of the five major bioactive ingredients in the Epimedium samples was also carried out to confirm the consistency of the quality tests. These methods were successfully used to identify the geographical origin of the Epimedium samples and to evaluate their quality. 相似文献
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Mostafa Abdelrahman Sho Hirata Takuya Mukae Tomohiro Yamada Yuji Sawada Magdi El-Syaed Yutaka Yamada Muneo Sato Masami Yokota Hirai Masayoshi Shigyo 《Molecules (Basel, Switzerland)》2021,26(5)
Garlic (Allium sativum) is the second most important Allium crop that has been used as a vegetable and condiment from ancient times due to its characteristic flavor and taste. Although garlic is a sterile plant that reproduces vegetatively through cloves, garlic shows high biodiversity, as well as phenotypic plasticity and environmental adaptation capacity. To determine the possible mechanism underlying this phenomenon and to provide new genetic materials for the development of a novel garlic cultivar with useful agronomic traits, the metabolic profiles in the leaf tissue of 30 garlic accessions collected from different geographical regions, with a special focus on the Asian region, were investigated using LC/MS. In addition, the total saponin and fructan contents in the roots and cloves of the investigated garlic accessions were also evaluated. Total saponin and fructan contents did not separate the garlic accessions based on their geographical origin, implying that saponin and fructan contents were clone-specific and agroclimatic changes have affected the quantitative and qualitative levels of saponins in garlic over a long history of cultivation. Principal component analysis (PCA) and dendrogram clustering of the LC/MS-based metabolite profiling showed two major clusters. Specifically, many Japanese and Central Asia accessions were grouped in cluster I and showed high accumulations of flavonol glucosides, alliin, and methiin. On the other hand, garlic accessions grouped in cluster II exhibited a high accumulation of anthocyanin glucosides and amino acids. Although most of the accessions were not separated based on country of origin, the Central Asia accessions were clustered in one group, implying that these accessions exhibited distinct metabolic profiles. The present study provides useful information that can be used for germplasm selection and the development of new garlic varieties with beneficial biotic and abiotic stress-adaptive traits. 相似文献
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Chromatographic fingerprints of 46 Eucommia Bark samples were obtained by liquid chromatography-diode array detector (LC-DAD). These samples were collected from eight
provinces in China, with different geographical locations, and climates. Seven common LC peaks that could be used for fingerprinting
this common popular traditional Chinese medicine were found, and six were identified as substituted resinols (4 compounds),
geniposidic acid and chlorogenic acid by LC-MS. Principal components analysis (PCA) indicated that samples from the Sichuan,
Hubei, Shanxi and Anhui—the SHSA provinces, clustered together. The other objects from the four provinces, Guizhou, Jiangxi,
Gansu and Henan, were discriminated and widely scattered on the biplot in four province clusters. The SHSA provinces are geographically
close together while the others are spread out. Thus, such results suggested that the composition of the Eucommia Bark samples was dependent on their geographic location and environment. In general, the basis for discrimination on the
PCA biplot from the original 46 objects× 7 variables data matrix was the same as that for the SHSA subset (36 × 7 matrix).
The seven marker compound loading vectors grouped into three sets: (1) three closely correlating substituted resinol compounds
and chlorogenic acid; (2) the fourth resinol compound identified by the OCH3 substituent in the R4 position, and an unknown compound; and (3) the geniposidic acid, which was independent of the set 1
variables, and which negatively correlated with the set 2 ones above. These observations from the PCA biplot were supported
by hierarchical cluster analysis, and indicated that Eucommia Bark preparations may be successfully compared with the use of the HPLC responses from the seven marker compounds and chemometric
methods such as PCA and the complementary hierarchical cluster analysis (HCA). 相似文献
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Ramia Z. Al Bakain Yahya S. Al-Degs James V. Cizdziel Mahmoud A. Elsohly 《液相色谱法及相关技术杂志》2020,43(5-6):172-184
AbstractDifferent USA-origin cannabis samples were analyzed by GC-FID to quantify all possible cannabinoids and terpenoids prior to their clustering. Chromatographic analysis confirmed the presence of seven cannabinoids and sixteen terpenoids with variable levels. Among tested cannabinoids, Δ9-Tetrahydrocannabinol Δ9-THC and cannabinol CBN were available in excess amounts (1.2–8.0?wt%) and (0.22–1.1?wt%), respectively. Fenchol was the most abundant terpenoid with a range of (0.03–1.0?wt%). The measured chemical profile was used to cluster 23 USA states and to group plant samples using different unsupervised multivariate statistical tools. Clustering of plant samples and states was sensitive to the selected cannabinoids/terpenoids. Principal component analysis (PCA) indicated the importance of Δ9-THC, CBN, CBG, CBC, THCV, Δ8-THC, CBL, and fenchol for samples clustering. Δ9-THC was significant to separate California-origin samples while CBN and fenchol were dominant to separate Oregon-origin samples away from the rest of cannabis samples. A special PCA analysis was performed on cannabinoids after excluding Δ9-THC (due to its high variability in the same plant) and CBN (as a degradation byproduct for THC). Results indicated that CBL and Δ8-THC were necessary to separate Nevada and Washington samples, while, CBC was necessary to isolate Oregon and Illinois plant samples. PCA based on terpenoids content confirmed the significance of caryophyllene, guaiol, limonene, linalool, and fenchol for clustering target. Fenchol played a major role for clustering plant samples that originated from Washington and Nevada. k-means method was more flexible than PCA and generated three different classes; samples obtained from Oregon and California in comparison to the rest of other samples were obviously separated alone, which attributed to their unique chemical profile. Finally, both PCA and k-means were useful and quick guides for cannabis clustering based on their chemical profile. Thus, less effort, time, and materials will be consumed in addition to decreasing operational conditions for cannabis clustering. 相似文献
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应用三维荧光光谱法研究了90#、93#及97#3种汽油纯样品以及它们的相互掺杂样品的荧光特性。选取激发波长(λex)为330nm,发射波长(λem)在340~500nm间的荧光强度数据,用主成分聚类分析法作了研究。结果表明:所得的荧光数据分为三类,属90#汽油样品的数据为一类,处于第Ⅰ象限中;属97#汽油样品为第二类,处于第Ⅲ象限;属93#汽油样品为第三类,处于第Ⅳ象限。在第Ⅰ及第Ⅳ象限中的荧光数据又分为二类,一类为纯品油样,另一类为混杂油样。因此,根据聚类分析结果可方便地对不同标号的汽油加以区别。而且根据纯品汽油样品与混杂油样品的试验点之间的距离可推测油样中混杂组分量的多少。 相似文献
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HPLC fingerprint analysis, principle component analysis (PCA), and cluster analysis were introduced for quality assessment of Cortex cinnamomi (CC). The fingerprint of CC was developed and validated by analyzing 30 samples of CC from different species and geographic locations. Seventeen chromatographic peaks were selected as characteristic peaks and their relative peak areas (RPA) were calculated for quantitative expression of the HPLC fingerprints. The correlation coefficients of similarity in chromatograms were higher than 0.95 for the same species while much lower than 0.6 for different species. Besides, two principal components (PCs) have been extracted by PCA. PC1 separated Cinnamomum cassia from other species, capturing 56.75% of variance while PC2 contributed for their further separation, capturing 19.08% variance. The scores of the samples showed that the samples could be clustered reasonably into different groups corresponding to different species and different regions. The scores and loading plots together revealed different chemical properties of each group clearly. The cluster analysis confirmed the results of PCA analysis. Therefore, HPLC fingerprint in combination with chemometric techniques provide a very flexible and reliable method for quality assessment of traditional Chinese medicines. 相似文献
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Yulia B. Monakhova Rolf Godelmann Armin Hermann Thomas Kuballa Claire Cannet Hartmut Schäfer Manfred Spraul Douglas N. Rutledge 《Analytica chimica acta》2014
It is known that 1H NMR spectroscopy represents a good tool for predicting the grape variety, the geographical origin, and the year of vintage of wine. In the present study we have shown that classification models can be improved when 1H NMR profiles are fused with stable isotope (SNIF-NMR, 18O, 13C) data. Variable selection based on clustering of latent variables was performed on 1H NMR data. Afterwards, the combined data of 718 wine samples from Germany were analyzed using linear discriminant analysis (LDA), partial least squares-discriminant analysis (PLS-DA), factorial discriminant analysis (FDA) and independent components analysis (ICA). Moreover, several specialized multiblock methods (common components and specific weights analysis (ComDim), consensus PCA and consensus PLS-DA) were applied to the data. 相似文献
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Lasue J Wiens RC Stepinski TF Forni O Clegg SM Maurice S;ChemCam team 《Analytical and bioanalytical chemistry》2011,400(10):3247-3260
ChemCam is a remote laser-induced breakdown spectroscopy (LIBS) instrument that will arrive on Mars in 2012, on-board the
Mars Science Laboratory Rover. The LIBS technique is crucial to accurately identify samples and quantify elemental abundances
at various distances from the rover. In this study, we compare different linear and nonlinear multivariate techniques to visualize
and discriminate clusters in two dimensions (2D) from the data obtained with ChemCam. We have used principal components analysis
(PCA) and independent components analysis (ICA) for the linear tools and compared them with the nonlinear Sammon’s map projection
technique. We demonstrate that the Sammon’s map gives the best 2D representation of the data set, with optimization values
from 2.8% to 4.3% (0% is a perfect representation), together with an entropy value of 0.81 for the purity of the clustering
analysis. The linear 2D projections result in three (ICA) and five times (PCA) more stress, and their clustering purity is
more than twice higher with entropy values about 1.8. We show that the Sammon’s map algorithm is faster and gives a slightly
better representation of the data set if the initial conditions are taken from the ICA projection rather than the PCA projection.
We conclude that the nonlinear Sammon’s map projection is the best technique for combining data visualization and clustering
assessment of the ChemCam LIBS data in 2D. PCA and ICA projections on more dimensions would improve on these numbers at the
cost of the intuitive interpretation of the 2D projection by a human operator. 相似文献
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FTIR聚类分析结合差热分析法应用于中药材延胡索表征的研究 总被引:8,自引:0,他引:8
采用傅里叶变换红外光谱法(FTIR)对不同品种的大叶、小叶延胡索及非正品延胡索进行了直接测定,并用FTIR聚类分析并结合差热分析法(DTA)对延胡索正品的不同品种及与非正品的亲缘关系进行了研究。FTIR聚类分析结果显示5个样品分为4组,大叶、小叶延胡索为一组,齿瓣元胡、东北元胡和土元胡各为一组;差热分析结果显示正品延胡索品种与非正品延胡索的DTA曲线有很明显的区别。所提出方法可有效地鉴别亲缘关系相近的中药材植物。 相似文献