Acceleration and filtering in the generalized Landweber iteration using a variable shaping matrix

The generalized Landweber iteration with a variable shaping matrix is used to solve the large linear system of equations arising in the image reconstruction problem of emission tomography. The method is based on the property that once a spatial frequency image component is almost recovered within in in the generalized Landweber iteration, this component will still stay within in during subsequent iterations with a different shaping matrix, as long as this shaping matrix satisfies the convergence criterion for the component. Two different shaping matrices are used: the first recovers low-frequency image components; and the second may be used either to accelerate the reconstruction of high-frequency image components, or to attenuate these components to filter the image. The variable shaping matrix gives results similar to truncated inverse filtering, but requires much less computation and memory, since it does not rely on the singular value decomposition.     

Use of TVD-schemes to simulate gasdynamic flows with spherical and cylindrical symmetry

A generalization of the Harten TVD-scheme in the form of a predictor-corrector-type scheme of second-order accuracy in time and space is proposed for the flows with spherical and cylindrical symmetry. The scheme does not require introducing components with artificial viscosity and describes discontinuities in the solution without the appearance of nonphysical oscillations for a Courant number less than 0.8.Academic Scientific Complex A. V. Luikov Heat and Mass Transfer Institute of the Academy of Sciences of Belarus, Minsk. Translated from Inzhenerno-Fizicheskii Zhurnal, Vol. 65, No. 3, pp. 296–301, September, 1993.     

Phylogeny of trichomonads based on partial sequences of large subunit rRNA and on cladistic analysis of morphological data

Several domains of large subunit rRNA from nine trichomonad species have been sequenced. Molecular phylogenies obtained with parsimony and distance methods demonstrate the trichomonads are a monophyletic group which branches very early in the eukaryotic tree. The topology of the trees is in general agreement with traditional views on evolutionary and systematic relationships of trichomonads. A clear dichotomy is noted between the subfamily Trichomonadinae and the subfamily Tritrichomonadinae. In the latter subfamily, a second division separates the "Tritrichomonas muris-type" species from the "Tritrichomonas augusta-type" ones. Previous evolutionary schemes in which the Monocercomonadidae were regarded as the most "primitive" and the Trichomonadidae as more "evolved" are not in agreement with our molecular data. The emergence of Monocercomonas and Hypotrichomonas at the base of the Tritrichomonas lineage suggests a secondary loss of some cytoskeletal structures, the costa and undulating membrane in these genera. This is corroborated by the early branching position of Trichomitus, which possesses a costa and an undulating membrane and has usually been placed among the Trichomonadidae on the basis of cytological characters. A cladistic analysis was applied to the available morphological characters in order to produce a hierarchical grouping of the taxa reflecting their morphological diversity.     

Kinetic parameters of overall gas-phase reactions for propellants based on ammonium perchlorate and polybutadiene binder

A technique is described for calculating the thermal kinetic parameters of an overall reaction v₁A₁+v₂A₂v₃A₃+v₄P which approximates a multistage kinetic mechanism. The stoichiometric coefficients v_i, the rate constant and order of the reaction, and the thermodynamic parameters of the reagents A_i and final reaction product P are obtained at pressures p=10–100 atm using the heat release functions based on kinetic schemes describing the chemical structure of the flames of ammonium perchlorate and homogeneous composite propellants consisting of ammonium perchlorate and polybutadiene binder.Novosibirsk. Translated from Fizika Goreniya i Vzryva, Vol. 29, No. 4, pp. 97–104, July–August, 1993.     

Form finding of shells by structural optimization

Shell structures are known to be extremely parameter sensitive; even small changes of the initial design, e.g., to the shape of the shell, may drastically change the internal stress state. The ideal case for concrete shells is a pure membrane stress state in compression for all loading conditions. Since in many realistic situations the solution for an optimal shape is not obvious, the need for form finding methods is evident. This paper presents computational methods of structural optimization as a general tool for the form finding of shells. The procedure as a synthesis of design modelling, structural analysis and mathematical optimization is discussed with special emphasis on the modelling stage. Several examples show the power of the approach and the similarities to experimental solutions.     

Clustering of the self-organizing map

The self-organizing map (SOM) is an excellent tool in exploratory phase of data mining. It projects input space on prototypes of a low-dimensional regular grid that can be effectively utilized to visualize and explore properties of the data. When the number of SOM units is large, to facilitate quantitative analysis of the map and the data, similar units need to be grouped, i.e., clustered. In this paper, different approaches to clustering of the SOM are considered. In particular, the use of hierarchical agglomerative clustering and partitive clustering using K-means are investigated. The two-stage procedure-first using SOM to produce the prototypes that are then clustered in the second stage-is found to perform well when compared with direct clustering of the data and to reduce the computation time.     

Managing Laboratory Automation: Integration and Informatics in Drug Discovery

Drug discovery today requires the focused use of lab automation and other resources in Combinatorial Chemistry and High-Throughput Screening (HTS). The ultimate value of both Combinatorial Chemistry and High-Throughput Screening technologies and the lasting impact they will have on the drug discovery process is a chapter that remains to be written. Central to their success and impact is how well they are integrated with each other and with the rest of Drug Discovery - and Informatics is key to this success. This presentation will focus on Informatics and the integration of the disciplines of combinatorial chemistry and HTS in modern drug discovery. Examples from experiences at Neurogen from the last five years will be described.