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At least 1,189 records · Page 66Linked to original sources
PubMed2002

Environmetric modeling and interpretation of river water monitoring data.

This environmetric study deals with modeling and interpretation of river water monitoring data from the basin of the Saale river and its tributaries the Ilm and the Unstrut. For a period of one year of observation between September 1993 and August 1994 a data set from twelve campaigns at twenty-nine sampling sites from the Saale river and six campaigns from the river Ilm at seven sampling sites and from river Unstrut at ten sampling sites was collected. Twenty-seven chemical and physicochemical properties were measured to estimate the water quality. The application of cluster analysis, principal components analysis, and apportioning modeling on absolute principal components scores revealed important information about the ecological status of the region of interest:identification of two separate patterns of pollution (upper and lower stream of the rivers);identification of six latent factors responsible for the data structure with different content for the two identified pollution patterns; anddetermination of the contribution of each latent factor (source of emission) to the formation of the total concentration of the chemical burden of the river water. As a result more objective ecological policy and decision making is possible.

Bulgaria↗
PubMed1995

Quantitative structure activity relationships for skin corrosivity of organic acids, bases and phenols.

Quantitative structure activity relationships (QSARs) have been derived relating skin corrosivity data of organic acids, bases and phenols to their log(octanol/water partition coefficient), molecular volume, melting point and pKa. Datasets were analysed using principal components analysis; plots of the first 2 principal components of the above parameters, which broadly model skin permeability and cytotoxicity, for each group of chemicals showed that the analysis was able to discriminate well between corrosive and non-corrosive chemicals. The derived QSARs should be useful for the prediction of the skin corrosivity potential of new or untested chemicals.

Carboxylic Acids↗
PubMed1995

A quantitative structure-activity relationship for the eye irritation potential of neutral organic chemicals.

Quantitative structure-activity relationships (QSARs) have been derived relating eye irritation data of a set of neutral organic chemicals to log(octanol-water partition coefficient), the minor principal inertial axes (Ry and Rz) and dipole moment. Datasets were analysed using principal components analysis; plots of the first 2 principal components of the above parameters showed that the analysis was able to discriminate well between the irritant and non-irritant chemicals in the dataset. The derived QSAR could be useful for the prediction of the eye irritation potential of new or untested chemicals within this category.

Animal Testing Alternatives↗
PubMed2003

Assessment of the surface water quality in Northern Greece.

The application of different multivariate statistical approaches for the interpretation of a large and complex data matrix obtained during a monitoring program of surface waters in Northern Greece is presented in this study. The dataset consists of analytical results from a 3-yr survey conducted in the major river systems (Aliakmon, Axios, Gallikos, Loudias and Strymon) as well as streams, tributaries and ditches. Twenty-seven parameters have been monitored on 25 key sampling sites on monthly basis (total of 22,350 observations). The dataset was treated using cluster analysis (CA), principal component analysis and multiple regression analysis on principal components. CA showed four different groups of similarity between the sampling sites reflecting the different physicochemical characteristics and pollution levels of the studied water systems. Six latent factors were identified as responsible for the data structure explaining 90% of the total variance of the dataset and are conditionally named organic, nutrient, physicochemical, weathering, soil-leaching and toxic-anthropogenic factors. A multivariate receptor model was also applied for source apportionment estimating the contribution of identified sources to the concentration of the physicochemical parameters. This study presents the necessity and usefulness of multivariate statistical assessment of large and complex databases in order to get better information about the quality of surface water, the design of sampling and analytical protocols and the effective pollution control/management of the surface waters.

Environmental Monitoring↗
PubMed1997

Reducing a spatial database to its effective dimensionality for logistic-regression analysis of incidence of livestock disease.

Large databases with multiple variables, selected because they are available and might provide an insight into establishing causal relationships, are often difficult to analyse and interpret because of multicollinearity. The objective of this study was to reduce the dimensionality of a multivariable spatial database of Zimbabwe, containing many environmental variables that were collected to predict the distribution of outbreaks of theileriosis (the tick-borne infection of cattle caused by Theileria parva and transmitted by the brown ear tick). Principal-component analysis and varimax rotation of the principal components were first used to select a reduced number of variables. The logistic-regression model was evaluated by appropriate goodness-of-fit tests.

Animals↗
PubMed2002

Suitability of molecular descriptors for database mining. A comparative analysis.

Database mining methods rely on the molecular descriptors used to characterize a structural database. In the present investigation, five different types of descriptors (log P, UNITY fingerprints, ISIS keys, VolSurf, and GRIND) are applied to characterize various databases (n = 1007, 100, and 229) comprising drugs almost exclusively. The validity of the descriptors is comparatively analyzed via principal component analysis and its hierarchical variant, consensus principal component analysis. Both pharmacodynamic and pharmacokinetic aspects of database mining are treated. For pharmacodynamic aspects, clustering behavior achieved with the different descriptors is tested on the chemically homogeneous beta-blockers, benzodiazepines, and penicillins and on the chemically more diverse class I antiarrhythmics. The following ranking is observed: UNITY fingerprints > ISIS keys and GRIND > VolSurf > log P. Regarding information content, the CPCA superweight plot indicates similarity between fingerprints and ISIS keys as well as between VolSurf and log P, while GRIND differs from all the remaining descriptors. Solubility data and blood/brain barrier penetrating behavior serve as test cases for pharmacokinetic aspects. Comparison of the descriptors applied to these data reveals that VolSurf has the most realistic and consistent behavior, GRIND shows intermediate behavior, while UNITY fingerprints and ISIS keys are not well suited for pharmacokinetic profiling. From this comparative analysis, we conclude that VolSurf descriptors exhibit particular advantages in treating pharmacokinetic aspects; UNITY fingerprints, ISIS keys, and GRIND descriptors are of special value for tackling pharmacodynamic aspects of database mining. The parameter log P is of limited applicability in database mining because of rather poor reliability and lack of completeness of data.

Computing Methodologies↗
PubMed2001

The isochronic band hypothesis and climbing fibre regulation of motricity: an experimental study.

The dynamic organization of the olivocerebellar afferent input to Purkinje cells was examined in rat cerebellar cortex. The distribution of synchronous Purkinje cell complex spike activity was characterized, bilaterally, utilizing multiple electrode recordings in crus IIa folium under ketamine anaesthesia. The results confirmed the existence of rostrocaudal complex spike isochronicity bands with a mediolateral width of 500 microm. For a given band, no finer spatial submicrostructures could be discerned at a first-order approximation (two-dimensional projection). Closer analysis determined that isochronicity between bands is not continuous in space but demonstrates discrete discontinuities at the mediolateral boundaries. Principal component multivariate analysis revealed that the first principal component of the spatio-temporal variance is synchronicity along the rostrocaudal band with a decreased level of coupling in the mediolateral direction at the band boundary. Furthermore, this discrete banding isochronicity is organized by the distribution of feedback inhibition from the cerebellar nuclei on to the inferior olive nucleus. The usual multiple band structure can be dynamically altered to a single wide-band dynamic architecture, or to other patterns of activity, as may be required by movement coordination.

Animals↗
PubMed1997

Rapid quantitative analysis of binary mixtures of Escherichia coli strains using pyrolysis mass spectrometry with multivariate calibration and artificial neural networks.

Pyrolysis mass spectrometry (PyMS) and multivariate calibration were used to show the high degree of relatedness between Escherichia coli HB101 and E. coli UB5201. Next, binary mixtures of these two phenotypically closely related E. coli strains were prepared and subjected to PyMS. Fully interconnected feedforward artificial neural networks (ANNs) were used to analyse the pyrolysis mass spectra to obtain quantitative information representative of level of E. coli UB5201 in E. coli HB101. The ANNs exploited were trained using the standard back propagation algorithm, and the nodes used sigmoidal squashing functions. Accurate quantitative information was obtained for mixtures with > 3% E. coli UB5201 in E. coli HB101. To remove noise from the pyrolysis mass spectra and so lower the limit of detection, the spectra were reduced using principal components analysis (PCA) and the first 13 principal components used to train ANNs. These PCA-ANNs allowed accurate estimates at levels as low as 1% E. coli UB5201 in E. coli HB101 to be predicted. In terms of bacterial numbers, it was shown that the limit of detection of PyMS in conjunction with ANNs was 3 x 10(4) E. coli UB5201 cells in 1.6 x 10(7) E. coli HB101 cells. It may be concluded that PyMS with ANNs provides a powerful and rapid method for the quantification of mixtures of closely related bacterial strains.

Bacteriological Techniques↗
PubMed2000

Three-dimensional Bolton-Brush Growth Study landmark data: ontogeny and sexual dimorphism of the Bolton standards cohort.

OBJECTIVE: The treatment of craniofacial reconstructive surgery patients may benefit from comparison to average referent three-dimensional landmark data. These data may be useful for diagnosis, treatment planning, prosthetic design, or outcomes assessment. With regard to subadult patients, we hypothesize that the pattern of ontogenetic shape change of same sex, same ethnicity, referent populations will show gross uniformity. We present a preliminary shape analysis of 50 three-dimensional landmarks derived from 317 Bolton-Brush Growth Study biorthogonal image pairs. We determine which landmarks can be collected from scanned radiographs reliably by four operators for the precisely locatable points, ontogenetic trends in landmark configuration shape change, and patterns of sexual dimorphism. PARTICIPANTS: Participants were Bolton standards individuals (16 male and 16 female) who contributed biplane cephalograms seven or more times with annual or greater spacing between ages 3 and 18 years. DESIGN: After removing outliers, we searched for ontogenetic heterogeneity, including sexual dimorphism and within sex-specific Procrustes coordinate shape spaces. RESULTS: A cut-off of 4.3-mm interoperator error left 32 landmarks in our analysis. Three different approaches (principal component analysis, age-trend analysis, and principal components of age residuals) all found no patterns of individual variation around sex-specific average trends of shape change. Male shape change peaks at age 15, a correlate of the growth spurt. CONCLUSIONS: Simultaneous frontal and lateral anatomic landmark identification improves three-dimensional localization reliability. Three-dimensional craniodental shape change from ages 8 to 18 within the Bolton standards presents little heterogeneity. Considerations of ethnicity aside, these may be initial grounds for use of these data as a normative referent.

Adolescent↗
PubMedDate not supplied

[French adaptation, concurrent validation and factorial analysis of the Bech and Rafaelsen melancholia scale].

33 depressive patients diagnosed major depressive episode (DSM III) have been assessed by the French translation of the melancholia scale of Bech and Rafaelsen and the following scales: scale of depressive retardation (ERD) (Widlocher), Hamilton depression rating scale with 26 items (HDS 26), Montgomery and Asberg depression rating scale (MADRS). A concurrent validation shows that Bech-Rafaelsen melancholia scale is valid. A principal components analysis with VARIMAX rotation found 4 principal components: retardation and blunted affect, asthenia, anxiety, suicidal impulses.

Adult↗
PubMed1998

Detection of formaldehyde-induced crosslinking in soft elastic gelatin capsules using near-infrared spectrophotometry.

The purpose of this research was to monitor the migration of formaldehyde from a polyethylene glycol (PEG) fill into the gelatin shell of a soft elastic gelatin capsule (SEGC) using near-infrared (NIR) spectrophotometry. SEGCs were filled with five solutions of aqueous formaldehyde in PEG (0, 0.05, 0.10, 0.20, and 0.40 v/v%), stored at ambient conditions for 48 hr, emptied, and scanned in NIR spectrophotometer. Principal component regression (PCR) was employed to analyze the spectra of the empty capsules. Good correlation was established (r2 = 0.988) when actual concentrations of formaldehyde in the PEG fill of the capsules were regressed against the principal component (PC) values from NIR spectra of the emptied and washed capsules. The loadings of the first PC describe a baseline shift in the spectra that arises from a change in water concentration. Lower PC loadings reveal the presence of signals at 1780 and 2200 nm that are not due to water absorbance, confirming the hypothesis that chemical bonds are formed during the formaldehyde-induced crosslinking of the gelatin in SEGCs. Gelatin crosslinking, initiated by formaldehyde migration from the PEG fill into the shell of an SEGC, was detected by NIR spectrophotometry. When NIR was coupled to principal component analysis, a linear relationship was found between the NIR spectra of empty SEGCs and the amount of crosslinking induced by concentrations of formaldehyde in the original fill material.

Capsules↗
PubMed2002

Prediction of vapour pressures for halogenated diphenyl ether congeners from molecular descriptors.

BACKGROUND, AIM AND SCOPE: Polychlorinated diphenyl ethers (PCDE) and polybrominated diphenyl ethers (PBDE) have both been identified as environmental contaminants. The physical properties are important in determining the distribution and fate of organic contaminants in the environment. The purpose of the present investigation was to characterise halogenated diphenyl ethers using computationally derived descriptors, and to develop calibration models for the vapour pressure from published experimental data. METHODS: Experimental data for vapour pressures were obtained from the literature. The chemical structure of each PCDE and PBDE congener was optimised prior to descriptor generation. The data analysis was performed using principal component analysis (PCA) and partial least squares regression (PLSR). The calibration models were validated with external test sets. RESULTS AND DISCUSSION: All congeners of PCDEs and PBDEs were characterised by 795 molecular descriptors and two principal components could account for about two thirds of the variance within each group. Bilinear calibration models were developed that could explain 99.4% of the variance in the external validation test sets. Vapour pressures were subsequently predicted for all congeners that were adequately described by these calibration models. The type and number of halogen atoms in the molecule were the main factors influencing the vapour pressures of halogen substituted diphenyl ethers, but the variations in substitution pattern was also shown to be a significant factor. CONCLUSIONS: The molecular descriptor patterns of halogenated aromatic compounds such as diphenyl ethers can be described and interpreted using principal component analysis (PCA). The major sources of variation in the descriptor spaces for PCDEs and PBDEs are the same as those contributing to the differences in vapour pressure, similar to what has previously been reported for the PCBs. The bilinear calibration models for vapour pressure presented here, has a standard error of prediction that is lower than what is reported as the experimental uncertainty or observed as deviations between experimental investigations. The estimated prediction errors are expected to be within the reported boundaries when the models are applied to new objects within the same molecular descriptor space, and model predictions can hence extend the current database of experimental values. RECOMMENDATIONS AND OUTLOOK: The results from this investigation and others show that the establishment of quantitative structure-property relationships (QSPR) is a viable approach to estimate physical properties for halogenated diphenyl ethers. It is easy to foresee an increased need for using QSPR estimation methods in the future, for evaluation of the environmental fate for organic pollutants. Despite method developments and automation, it is unlikely that laboratory determinations can cope with the pace that new pollutants are identified.

Calibration↗
PubMed1990

Sexing of human hip bones.

Eight measurements of the hipbone were taken from 62 human skeletons of unknown sex. The subjective judgements of eight experienced anatomists were used to obtain subsets of male, female and unknown sex specimens. Principal components analysis was employed as a group-finding procedure; this confirmed the subjective determinations. Discriminant function analysis, using the subjectively determined 'known' specimens, was conducted. This yielded scores which sexed the unknown subset in agreement with the groups found by principal component analysis. Further discriminant functions were calculated to exclude two hip bone measures which were shown to be poor indicators of sex. The specimens with discriminant function scores closest to the cut-off point were seen, in the graph of the first two principal components, to lie in a cluster intermediate between the main gender groups and, upon re-examination, these were found to be rather ambiguous specimens with small overall measures and a narrow sciatic notch and pubis. The results of this study indicate that mid-pubic width is a more useful sexing character than pubic length.

Acetabulum↗
PubMed2001

Techniques to assess cross-border air pollution and application to a US-Mexico border region.

A year-long assessment of cross-border air pollution was conducted in the eastmost section of the US-Mexico border region, known as the Lower Rio Grande Valley, in South Texas. Measurements were conducted on the US side and included fine particle mass (PM2.5) and elemental composition, volatile organic compounds (VOCs) and meteorology. Wind sector analyses of chemical tracers and diagnostic ratios, in addition to principal component analysis (PCA), were initially applied to assess cross-border and overall air shed influences. Linear-angular correlation statistics [Biometrika, 63, (1976), 403-405] and nonparametric multiple comparisons between wind sectors were computed with the particle element data using principal component scores from PCA to determine the direction of source classes. Findings suggest crustal particles and salts carried or stirred by sea breeze winds from a southerly and southeasterly direction from the Gulf of Mexico heavily influenced the elemental composition of the particulate samples. Pair-wise comparisons of wind directions for the principal component scores suggest possible oil combustion influences from utilities or boilers coming from the south and possible coal combustion influences from the north and northwest. The techniques discussed can provide a methodology to assess future ambient levels and cross-border influences in the Valley as conditions change.

Air Movements↗
PubMed2006

Acetylenic carbon-13 chemical shift tensors for diphenylacetylene and (eta2-Diphenylacetylene)Pt(PPh3)2: a solid-state NMR and theoretical study.

The structure of (eta2-diphenylacetylene)Pt(PPh3) (2), as well as those of its dichloromethane and benzene solvates, is determined via X-ray crystallography. An investigation of the chemical shift (CS) tensors of the 13C-labeled carbons in Ph13C13CPh and (eta2-Ph13C13CPh)Pt(PPh3)2.(C6H6) is carried out via analysis of 13C NMR spectra from stationary solid samples. The principal components of the CS tensors as well as their orientations with respect to the 13C,13C internuclear vector are determined. DFT calculations of these CS tensors are in close agreement with the experimental values. For diphenylacetylene (tolane), the orientations and principal-component magnitudes of the alkynyl carbon CS tensors are comparable to those for other alkynyl carbons, although the CS tensor is not axially symmetric in this case. Coordination to platinum causes a change in the CS tensor orientation and a net increase in the isotropic chemical shift, resulting from a significant increase in two principal components (delta11 and delta33) while the third (delta22) decreases only slightly. The measured carbon CS tensors in the platinum complex bear a striking similarity to those of the alkenyl carbons in trans-Ph(H)C=C(H)Ph, and a short theoretical discussion of these observations is presented.

Journal Article↗
PubMed2005

Condyle and fossa shape in Class II and Class III skeletal patterns: a morphometric tomographic study.

INTRODUCTION: The purpose of this investigation was to study the shapes of the condyle and the glenoid fossa in patients with Class II Division 1, Class II Division 2, and Class III malocclusions. METHODS: Axially corrected tomograms of 189 patients were used (109 Class II Division 1, 47 Class II Division 2, and 33 Class III). Five points on the condyle and 7 on the outline of the fossa were digitized. Size was assessed by the centroid size of each structure, and measurements of shape were made by principal component analysis of the Procrustes residuals. RESULTS AND CONCLUSIONS: Inspection of the principal components of shape showed that shape variability of the condyle was mainly related to inclination of the condylar head; shape variability of the fossa was related to inclination of the eminence and fossa height. Centroid size was correlated to age in the Class III group only. Condylar and fossa shapes were found to be different between the groups; the Class III group had a more elongated and anteriorly inclined condylar head and a wider and shallower fossa. In the Class III group, the condyle was closer to the roof of the fossa. The 2 Class II divisions differed only in the position of the condyle in the fossa, which was situated more anteriorly in the Class II Division 1 group.

Adolescent↗
PubMed2005

A new set of amino acid descriptors and its application in peptide QSARs.

In this work, a new set of amino acid descriptors, i.e., VHSE (principal components score Vectors of Hydrophobic, Steric, and Electronic properties), is derived from principal components analysis (PCA) on independent families of 18 hydrophobic properties, 17 steric properties, and 15 electronic properties, respectively, which are included in total 50 physicochemical variables of 20 coded amino acids. Using the stepwise multiple regression (SMR) method combined with partial least squares (PLS), the VHSE scales are then applied to QSAR studies of bitter-tasting dipeptides (BTD), angiotensin-converting enzyme (ACE) inhibitors, and bradykinin-potentiating pentapeptides (BPP). To validate the predictive power of resulting models, external validation are also performed. A comparison of the results to those obtained with z scores and other two-dimensional (2D) or three-dimensional(3D) descriptors shows that the VHSE scales are comparable for parameterizing the structural variability of the peptide series.

Amino Acid Sequence↗
PubMed1992

Inhibition of benzo[a]pyrene-induced mouse forestomach neoplasia by a principal flavor component of Japanese-style fermented soy sauce.

A refined diet supplemented with Japanese-style fermented soy sauce (shoyu) inhibits benzo[a]pyrene-induced forestomach neoplasia in mice (Cancer Res., 51:2940-2942, 1991). In the present study, soy sauce was extracted with ethyl acetate. The soluble fraction contained flavor/aroma compounds and antioxidants, whereas amino-carbonyl compounds that impart color were concentrated in the ethyl acetate insoluble fraction. Both fractions inhibited benzo[a]pyrene-induced forestomach neoplasia in a protocol in which the test material was fed following exposure to the carcinogen. A principal flavor/aroma component of soy sauce, 4-hydroxy-2(or 5)-ethyl-5(or 2)-methyl-3(2H)-furanone, was fed to mice following benzo[a]pyrene administration and found to inhibit the subsequent development of forestomach neoplasia. 4-Hydroxy-2(or 5)-ethyl-5(or 2)-methyl-3(2H)-furanone was effective when fed at 4 mg/kg body weight/day, indicating that it is a potent anticarcinogen.

Animals↗