A quantum chemical study on a set of non-imidazole H(3) antihistamine molecules

Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural properties and binding affinity for H3 receptors (pK(i)). It was observed that the frontier effective-for-reaction molecular orbital (FERMO) energies were better correlated with pK(i) values than highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. Exploratory data analysis through hierarchical cluster (HCA) and principal component analysis (PCA) showed a separation of the compounds in two sets, one grouping the molecules with high pK(i) values, the other gathering low pK(i) value compounds. This separation was obtained with the use of the following descriptors: FERMO energies (epsilon(FERMO)), charges derived from the electrostatic potential on the nitrogen atom (N(1)), electronic density indexes for FERMO on the N(1) atom (Sigma((FERMO))c(i)(2)). and electrophilicity (omega`). These electronic descriptors were used to construct a quantitative structure-activity relationship (QSAR) model through the partial least-squares (PLS) method with three principal components. This model generated Q(2) = 0.88 and R(2) = 0.927 values obtained from a training set and external validation of 23 and 5 molecules, respectively. After the analysis of the PLS regression equation and the values for the selected electronic descriptors, it is suggested that high values of FERMO energies and of Sigma((FERMO))c(i)(2), together with low values of electrophilicity and pronounced negative charges on N(1) appear as desirable properties for the conception of new molecules which might have high binding affinity. 2010 Elsevier Inc. All rights reserved.

Design/Evaluation of A Methodology For Performance Optimization Of Indexable Carbide Inserts

In this project, two broad facets in the design of a methodology for performance optimization of indexable carbide inserts were examined. They were physical destructive testing and software simulation.For the physical testing, statistical research techniques were used for the design of the methodology. A five step method which began with Problem definition, through System identification, Statistical model formation, Data collection and Statistical analyses and results was indepthly elaborated upon. Set-up and execution of an experiment with a compression machine together with roadblocks and possible solution to curb road blocks to quality data collection were examined. 2k factorial design was illustrated and recommended for process improvement. Instances of first-order and second-order response surface analyses were encountered. In the case of curvature, test for curvature significance with center point analysis was recommended. Process optimization with method of steepest ascent and central composite design or process robustness studies of response surface analyses were also recommended.For the simulation test, AdvantEdge program was identified as the most used software for tool development. Challenges to the efficient application of this software were identified and possible solutions proposed. In conclusion, software simulation and physical testing were recommended to meet the objective of the project.

The association between the investment opportunity set and corporate financing and dividend decisions: some Australian evidence

Summarizes previous research on the investment opportunity set (IOS) using price-based and investment-based proxies and variance measures; and develops hypotheses on the relationship between IOS, debt/equity ratios and dividend policies. Tests them on 1990-1998 data from listed Australian companies and explains the methodology, which builds on Gover and Gover (1993) by including more recent proxy variables. Finds no significant results from low growth firms, although some high growth firms show lower debt/equity ratios and dividends. Questions the robustness of existing IOS proxies in the Australian context and calls for further research.

Selected Ranked Set Sampling

This paper proposes a sampling procedure called selected ranked set sampling (SRSS), in which only selected observations from a ranked set sample (RSS) are measured. This paper describes the optimal linear estimation of location and scale parameters based on SRSS, and for some distributions it presents the required tables for optimal selections. For these distributions, the optimal SRSS estimators are compared with the other popular simple random sample (SRS) and RSS estimators. In every situation the estimators based on SRSS are found advantageous at least in some respect, compared to those obtained from SRS or RSS. The SRSS method with errors in ranking is also described. The relative precision of the estimator of the population mean is investigated for different degrees of correlations between the actual and erroneous ranking. The paper reports the minimum value of the correlation coefficient between the actual and the erroneous ranking required for achieving better precision with respect to the usual SRS estimator and with respect to the RSS estimator.

Sensory adaptability of foods with added Lupin (Lupinus angustifolius) kernel fibre using pre-set criteria

Fiber-enriched white bread, muffin. pasta, orange juice, and breakfast bar were prepared with lupin (Lupin us angusti/olius) kernel fiber. Consumer panelists (n = 44) determined that all these fiber-enriched foods, except orange juice, fulfilled pre-set acceptability criteria. Fiber enrichment did not change overall acceptability (p> 0.05) of the bread and pasta, but reduced overall acceptability (p < 0.05) of the muffin, orange juice, and breakfast bar. In all fiber-enriched products, flavor was the attribute most highly correlated with overall acceptability (p < 0.05). The lupin kernel fiber used in this study therefore appears to have potential as a 'nonintrusive' ingredient in some processed cereal-based foods_ For other applications, fiber modification appears worthy of investigation to accomplish 'nonintrusive' fiber enrichment.

Experimental and theoretical investigation of compression of a cylinder using a rotating platen

A rig was constructed to carry out compression of an aluminum cylinder with a monotonically rotating platen. The tests carried out showed that the compression load decreased and the side wall bulge severity reduced when the die was rotated. Not all the work supplied by the rotating dies was transferred to the work-piece; circumferential slippage was frequently observed at the die/material interface. This slippage was quantified by comparing measurements made during interrupted testing with the angular velocity of the die. A compound velocity field based on an exponential cusp description of the barreling was employed in an upper bound analysis. An approximate analytical solution was obtained for the degree of barreling and the compression pressure. The model is able to reproduce the decrease in barreling and compression loads with increasing die rotation.

Resistance to compression behavior of alpaca and wool

This study compares the resistance to compression behavior of wool and alpaca fibers. It shows that alpaca fibers have a much lower resistance to compression than wool, and there is little correlation between the resistance to compression and the curvature for alpaca fibers. Yet for wool fibers, the correlation between resistance to compression and curvature is very strong and positive. The differences in fiber curvature and scale profiles of alpaca and wool, together with the test method for resistance to compression, may explain their different resistances to compression.

Friction changes during compression tests using tool rotation technique

A compression test with rotating dies was employed to estimate the friction factor between aluminum samples and steel tooling during large plastic deformations. A cylindrical workpiece was compressed under dry and cold conditions. The magnitudes of torque and normal force were measured and
the average friction factor was calculated using the Coulomb friction law. It was found that under certain conditions the friction increased with increasing angular velocity of the die. This finding led to the conclusion that the choice of die rotation speed is important in interpreting the results from the twist compression test.

DDR: an index method for large time-series datasets

The tree index structure is a traditional method for searching similar data in large datasets. It is based on the presupposition that most sub-trees are pruned in the searching process. As a result, the number of page accesses is reduced. However, time-series datasets generally have a very high dimensionality. Because of the so-called dimensionality curse, the pruning effectiveness is reduced in high dimensionality. Consequently, the tree index structure is not a suitable method for time-series datasets. In this paper, we propose a two-phase (filtering and refinement) method for searching time-series datasets. In the filtering step, a quantizing time-series is used to construct a compact file which is scanned for filtering out irrelevant. A small set of candidates is translated to the second step for refinement. In this step, we introduce an effective index compression method named grid-based datawise dimensionality reduction (DRR) which attempts to preserve the characteristics of the time-series. An experimental comparison with existing techniques demonstrates the utility of our approach.

Reducing the bandwidth requirements of P2P keyword indexing

This paper describes the design and evaluation of a federated, peer-to-peer indexing system, which can be used to integrate the resources of local systems into a globally addressable index using a distributed hash table. The salient feature of the indexing systems design is the efficient dissemination of term-document indices using a combination of duplicate elimination, leaf set forwarding and conventional techniques such as aggressive index pruning, index compression, and batching. Together these indexing strategies help to reduce the number of RPC operations required to locate the nodes responsible for a section of the index, as well as the bandwidth utilization and the latency of the indexing service. Using empirical observation we evaluate the performance benefits of these cumulative optimizations and show that these design trade-offs can significantly improve indexing performance when using a distributed hash table.