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            "abstractNote": "Techniques to determine the producing country of Welsh onions (Allium fistulosum L.) were developed by using 216 samples from Japan and from Anchu Shandgon, Shanghai and Amoy Fjian in China. Twelve elements (Na, P, K, Ca, Mg. Mn, Fe, Cu, Zn, Sr, Ba, Al, Co, Ni, Rb, Mo, Cd, Cs, La, Ce, Tl and Pb) contained in Welsh onions were determined. In order to determining whether Welsh onions originate in Japan or in China, linear discriminant analysis (LDA) and soft independent modeling of class analogy (SIMCA) were performed, using concentrations of 20 elements excluding Al and Pb in 22 elements. In LDA for two-group discrimination modeled on Welsh onions from Japan and China, 103 samples used for modeling were classified 95% correctly, and 89 other samples were predicted 94% correctly. As the average of predictions by SIMCA modeled on samples selected by 10 times of random selections, 192 samples, including the 103 samples used for modeling, were predicted 96% correctly. In discriminations by combined LDA and SIMCA, all 81 samples produced in Japan were correctly judged to be Japanese ones, and only 8 samples out of 111 samples produced in China were not correctly judged to be Chinese ones.",
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            "abstractNote": "The composition of concentration ratios of 19 inorganic elements to Mg (hereinafter referred to as 19-element/Mg composition) was applied to chemometric techniques to determine the geographic origin (Japan or China) of Welsh onions (Allium fistulosum L.). Using a composition of element ratios has the advantage of simplified sample preparation, and it was possible to determine the geographic origin of a Welsh onion within 2 days. The classical technique based on 20 element concentrations was also used along with the new simpler one based on 19 elements/Mg in order to validate the new technique. Twenty elements, Na, P, K, Ca, Mg, Mn, Fe, Cu, Zn, Sr, Ba, Co, Ni, Rb, Mo, Cd, Cs, La, Ce, and Tl, in 244 Welsh onion samples were analyzed by flame atomic absorption spectroscopy, inductively coupled plasma atomic emission spectrometry, and inductively coupled plasma mass spectrometry. Linear discriminant analysis (LDA) on 20-element concentrations and 19-element/Mg composition was applied to these analytical data, and soft independent modeling of class analogy (SIMCA) on 19-element/Mg composition was applied to these analytical data. The results showed that techniques based on 19-element/Mg composition were effective. LDA, based on 19-element/Mg composition for classification of samples from Japan and from Shandong, Shanghai, and Fujian in China, classified 101 samples used for modeling 97% correctly and predicted another 119 samples excluding 24 nonauthentic samples 93% correctly. In discriminations by 10 times of SIMCA based on 19-element/Mg composition modeled using 101 samples, 220 samples from known production areas including samples used for modeling and excluding 24 nonauthentic samples were predicted 92% correctly.",
            "publicationTitle": "Journal of Agricultural and Food Chemistry",
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                    "firstName": "Audrey A S G",
                    "lastName": "Lonni"
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                    "firstName": "Dalva T",
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            "abstractNote": "Phytochemical investigation of the aerial parts of three Baccharis species (Asteraceae family) was performed using HPLC and chemometric methods, with the objective of distinguishing between three morphologically very similar species: Baccharis genistelloides Persoon var. trimera (Less.) DC, B. milleflora (Less.) DC and B. articulata (Lam.) Persoon. With the help of Principal Component Analysis (PCA) and variance weights, it was possible to characterize the chromatographic profiles of the alcoholic extracts of the three species. Application of Soft Independent Modeling of Class Analogy (SIMCA) and K-Nearest Neighbor (KNN) methods on a training set of 74 extracts resulted in models that correctly classified all eight samples in an independent test set.",
            "publicationTitle": "Analytical Sciences: The International Journal of the Japan Society for Analytical Chemistry",
            "publisher": "",
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            "date": "Jul 2003",
            "volume": "19",
            "issue": "7",
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            "pages": "1013-1017",
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            "journalAbbreviation": "Anal Sci",
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            "abstractNote": "The feasibility of predicting pH, color, shear force, and sensory characteristics of chicken breasts deboned at 2, 4, 6, and 24 h postmortem by visible/near infrared reflectance spectroscopy (NIRS) in the 400 to 1850 nm region was determined. Prediction of physical attributes of Commission Internationale de l'Eclairage (CIE) color values (L*, a*, and b*), pH, and shear force had better accuracies than those of individual sensory attributes. Calibration and validation statistics for shear force and sensory traits indicated that visible/near infrared models were not significantly improved for cooked muscles compared with predictions based on raw muscle characteristics. On the basis of predicted shear values from the partial least squares (PLS) model, breast samples were classified into \"tender\" and \"tough\" classes with a correct classification of 74.0% if the boundary was set at 7.5 kg. The model developed from measured shears using soft independent modeling of class analogy/principal components analysis (SIMCA/PCA) showed nearly the same classification success.",
            "publicationTitle": "Poultry Science",
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            "date": "Aug 2004",
            "volume": "83",
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            "journalAbbreviation": "Poult. Sci",
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                    "firstName": "Masako",
                    "lastName": "Fujiwara"
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            "abstractNote": "NMR measurements coupled with pattern-recognition analysis offer a powerful mixture-analysis tool for latent-feature extraction and sample classification. As fundamental applications of this analysis for mixtures, the 1H spectra of 176 kinds of green, black, oolong and other tea infusions were acquired by a 500 MHz NMR spectrometer. Each spectrum pattern was analyzed by a multivariate statistical pattern-recognition method where Principal Component Analysis (PCA) was used in combination with Soft Independent Modeling of Class Analogy (SIMCA). SIMCA effectively selected variables that contribute to tea categorization. The final PCA resulted in clear classification reflecting the fermentation and processing of each tea, and revealed marker variables that include catechin and theanine peaks.",
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            "creatorSummary": "Zhou et al.",
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                    "firstName": "Jinglin",
                    "lastName": "Zhou"
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                {
                    "creatorType": "author",
                    "firstName": "Bin",
                    "lastName": "Xu"
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                {
                    "creatorType": "author",
                    "firstName": "Bing",
                    "lastName": "Shi"
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                {
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                    "firstName": "Jing",
                    "lastName": "Huang"
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                    "firstName": "Wei",
                    "lastName": "He"
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                {
                    "creatorType": "author",
                    "firstName": "Shengjun",
                    "lastName": "Lu"
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                    "firstName": "Junjun",
                    "lastName": "Lu"
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                    "creatorType": "author",
                    "firstName": "Liying",
                    "lastName": "Xiao"
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                    "lastName": "Li"
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            "abstractNote": "Mice models are an important way to understand the relation between the fetus with cleft palate and changes of maternal biofluid. This paper aims to develop a metabonomics approach to analyze dexamethasone-induced cleft palate in pregnant C57BL/6J mice and to study the relationship between the change of endogenous small molecular metabolites in maternal plasma and the incidence of cleft palate. To do so, pregnant mice were randomly divided into two groups. The one group was injected with dexamethasone. On E17.5th day, the incident rates of cleft palate from embryos in two groups were calculated. The (1)H-NMR spectra from the metabolites in plasma in two groups was collected at same time. Then the data were analyzed using metabonomics methods (PCA and SIMCA). The results showed that the data from the two groups displayed distinctive characters, and the incidence of cleft palate were significantly different (P < .005). To conclude, this study demonstrates that the metabonomics approach is a powerful and effective method in detecting the abnormal metabolites from mother in the earlier period of embryos, and supports the idea that a change from dexamethasone induced in maternal metabolites plays an important role in the incidence of cleft palate.",
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            "creatorSummary": "Takahashi et al.",
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            "version": 1,
            "itemType": "journalArticle",
            "title": "Quality and safety issues related to traditional animal medicine: role of taurine",
            "creators": [
                {
                    "creatorType": "author",
                    "firstName": "Kyoko",
                    "lastName": "Takahashi"
                },
                {
                    "creatorType": "author",
                    "firstName": "Yuko",
                    "lastName": "Azuma"
                },
                {
                    "creatorType": "author",
                    "firstName": "Kayoko",
                    "lastName": "Shimada"
                },
                {
                    "creatorType": "author",
                    "firstName": "Tadashi",
                    "lastName": "Saito"
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                {
                    "creatorType": "author",
                    "firstName": "Masaya",
                    "lastName": "Kawase"
                },
                {
                    "creatorType": "author",
                    "firstName": "Stephen W",
                    "lastName": "Schaffer"
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            ],
            "abstractNote": "BACKGROUND: Calculus Bovis (:C.Bovis) is one of the most precious and commonly-used medicinal materials in Japan and China. As the natural occurrence is very rare, a source of supply for C. Bovis is far behind the actual need and great efforts have been taken for some substitutes of natural C. Bovis. Unfortunately, very little information is available on the quality and/or clinical efficacy of medication based on C. Bovis. To ensure sustainable use of traditional therapeutic agents derived from C. Bovis, we felt that several issues needed to be addressed: 1) the source of the C. Bovis materials and quality control; 2) the role of taurine in the efficacy of C. Bovis. METHODS: Nine samples of natural C. Bovis and its substitutes were collected. ICP-MS was used for elemental analysis and the characterization was performed by principal component analysis (PCA) and soft independent modeling of class analogy (SIMCA) as multivariate approaches. The efficacy of C. Bovis was evaluated for morphology, viability and beating pattern on cultured cardiac myocytes and/or fibroblasts. RESULTS: PCA and multi-elemental focus was effective in discriminating C. Bovis samples derived from different habitats. A satisfactory classification using SIMCA was obtained among Australia C. Bovis, other habitats and the substitutes. Australian samples had better batch uniformity than other habitats and were composed of fewer elements. We have used Australian C. Bovis for assessment on its bioactive compounds. Rat cardiac cells incubated with C. Bovis extract (0.01-0.1 mg/ml) maintained normal morphology, viability and beating pattern. Cardiac myocytes and fibroblasts treated for 48 h with CA (0.5 mM) or DCA (0.1 mM) caused cell injury, as reflected by changes in appearance and a reduction of viability detected by the MTS assay. In cardiomyocytes, 0.5 h exposure of CA (0.5 mM) markedly decreased the velocity ratio of beating, whereas the simultaneous addition of 1 mM taurine largely prevented the decrease. CONCLUSIONS: The multi-elemental focus provided some references for the quality control and the efficacy of C. Bovis. Taurine partly attenuated the harmful actions of bile acids. It is plausible that the relationship between taurine and the bile acids contributes to therapeutic effect of C. Bovis.",
            "publicationTitle": "Journal of Biomedical Science",
            "publisher": "",
            "place": "",
            "date": "2010",
            "volume": "17 Suppl 1",
            "issue": "",
            "section": "",
            "partNumber": "",
            "partTitle": "",
            "pages": "S44",
            "series": "",
            "seriesTitle": "",
            "seriesText": "",
            "journalAbbreviation": "J. Biomed. Sci",
            "DOI": "10.1186/1423-0127-17-S1-S44",
            "citationKey": "",
            "url": "http://www.ncbi.nlm.nih.gov/pubmed/20804621",
            "accessDate": "2010-11-07T04:32:48Z",
            "PMID": "",
            "PMCID": "",
            "ISSN": "1423-0127",
            "archive": "",
            "archiveLocation": "",
            "shortTitle": "Quality and safety issues related to traditional animal medicine",
            "language": "",
            "libraryCatalog": "NCBI PubMed",
            "callNumber": "",
            "rights": "",
            "extra": "PMID: 20804621",
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            "relations": {},
            "dateAdded": "2010-11-07T04:32:48Z",
            "dateModified": "2010-11-07T04:32:48Z"
        }
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            },
            "creatorSummary": "Yamashita et al.",
            "parsedDate": "2002-10",
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        },
        "data": {
            "key": "MGSHH4RJ",
            "version": 1,
            "itemType": "journalArticle",
            "title": "Quantitative structure/property relationship analysis of Caco-2 permeability using a genetic algorithm-based partial least squares method",
            "creators": [
                {
                    "creatorType": "author",
                    "firstName": "Fumiyoshi",
                    "lastName": "Yamashita"
                },
                {
                    "creatorType": "author",
                    "firstName": "Suchada",
                    "lastName": "Wanchana"
                },
                {
                    "creatorType": "author",
                    "firstName": "Mitsuru",
                    "lastName": "Hashida"
                }
            ],
            "abstractNote": "Caco-2 cell monolayers are widely used systems for predicting human intestinal absorption. This study was carried out to develop a quantitative structure-property relationship (QSPR) model of Caco-2 permeability using a novel genetic algorithm-based partial least squares (GA-PLS) method. The Caco-2 permeability data for 73 compounds were taken from the literature. Molconn-Z descriptors of these compounds were calculated as molecular descriptors, and the optimal subset of the descriptors was explored by GA-PLS analysis. A fitness function considering both goodness-of-fit to the training data and predictability of the testing data was adopted throughout the genetic algorithm-driven optimization procedure. The final PLS model consisting of 24 descriptors gave a correlation coefficient (r) of 0.886 for the entire dataset and a predictive correlation coefficient (r(pred)) of 0.825 that was evaluated by a leave-some-out cross-validation procedure. Thus, the GA-PLS analysis proved to be a reasonable QSPR modeling approach for predicting Caco-2 permeability.",
            "publicationTitle": "Journal of Pharmaceutical Sciences",
            "publisher": "",
            "place": "",
            "date": "Oct 2002",
            "volume": "91",
            "issue": "10",
            "section": "",
            "partNumber": "",
            "partTitle": "",
            "pages": "2230-2239",
            "series": "",
            "seriesTitle": "",
            "seriesText": "",
            "journalAbbreviation": "J Pharm Sci",
            "DOI": "10.1002/jps.10214",
            "citationKey": "",
            "url": "http://www.ncbi.nlm.nih.gov/pubmed/12226850",
            "accessDate": "2010-11-06T17:01:50Z",
            "PMID": "",
            "PMCID": "",
            "ISSN": "0022-3549",
            "archive": "",
            "archiveLocation": "",
            "shortTitle": "",
            "language": "",
            "libraryCatalog": "NCBI PubMed",
            "callNumber": "",
            "rights": "",
            "extra": "PMID: 12226850",
            "tags": [
                {
                    "tag": "Algorithms",
                    "type": 1
                },
                {
                    "tag": "Caco-2 Cells",
                    "type": 1
                },
                {
                    "tag": "Cell Membrane Permeability",
                    "type": 1
                },
                {
                    "tag": "Databases, Genetic",
                    "type": 1
                },
                {
                    "tag": "Genetics",
                    "type": 1
                },
                {
                    "tag": "Humans",
                    "type": 1
                },
                {
                    "tag": "Least-Squares Analysis",
                    "type": 1
                },
                {
                    "tag": "Molecular Weight",
                    "type": 1
                },
                {
                    "tag": "Quantitative Structure-Activity Relationship",
                    "type": 1
                }
            ],
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            "relations": {},
            "dateAdded": "2010-11-06T17:01:50Z",
            "dateModified": "2010-11-06T17:01:50Z"
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]