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The Global ETD Search service is a free service for researchers
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Networked Digital Library of Theses and Dissertations.
Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
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Showing 81 to 82 of 82 (0.012 seconds)| 81 |
Development of high-performance algorithms for a new generation of versatile molecular descriptors. The Pentacle softwareDurán Alcaide, Ángel 04 March 2010 (has links)
The work of this thesis was focused on the development of high-performance algorithms for a new generation of molecular descriptors, with many advantages with respect to its predecessors, suitable for diverse applications in the field of drug design, as well as its implementation in commercial grade scientific software (Pentacle). As a first step, we developed a new algorithm (AMANDA) for discretizing molecular interaction fields which allows extracting from them the most interesting regions in an efficient way. This algorithm was incorporated into a new generation of alignmentindependent molecular descriptors, named GRIND-2. The computing speed and efficiency of the new algorithm allow the application of these descriptors in virtual screening. In addition, we developed a new alignment-independent encoding algorithm (CLACC) producing quantitative structure-activity relationship models which have better predictive ability and are easier to interpret than those obtained with other methods. / El trabajo que se presenta en esta tesis se ha centrado en el desarrollo de algoritmos de altas prestaciones para la obtención de una nueva generación de descriptores moleculares, con numerosas ventajas con respecto a sus predecesores, adecuados para diversas aplicaciones en el área del diseño de fármacos, y en su implementación en un programa científico de calidad comercial (Pentacle). Inicialmente se desarrolló un nuevo algoritmo de discretización de campos de interacción molecular (AMANDA) que permite extraer eficientemente las regiones de máximo interés. Este algoritmo fue incorporado en una nueva generación de descriptores moleculares independientes del alineamiento, denominados GRIND-2. La rapidez y eficiencia del nuevo algoritmo permitieron aplicar estos descriptores en cribados virtuales. Por último, se puso a punto un nuevo algoritmo de codificación independiente de alineamiento (CLACC) que permite obtener modelos cuantitativos de relación estructura-actividad con mejor capacidad predictiva y mucho más fáciles de interpretar que los obtenidos con otros métodos.
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ON-MACHINE MEASUREMENT OF WORKPIECE FORM ERRORS IN ULTRAPRECISION MACHININGGomersall, Fiona January 2016 (has links)
Ultraprecision single point diamond turning is required to produce parts with sub-nanometer surface roughness and sub-micrometer surface profiles tolerances. These parts have applications in the optics industry, where tight form accuracy is required while achieving high surface finish quality. Generally, parts can be polished to achieve the desired finish, but then the form accuracy can easily be lost in the process rendering the part unusable.
Currently, most mid to low spatial frequency surface finish errors are inspected offline. This is done by physically removing the workpiece from the machining fixture and mounting the part in a laser interferometer. This action introduces errors in itself through minute differences in the support conditions of the over constrained part on a machine as compared to the mounting conditions used for part measurement. Once removed, the fixture induced stresses and the part’s internal residual stresses relax and change the shape of the generally thin parts machined in these applications. Thereby, the offline inspection provides an erroneous description of the performance of the machine.
This research explores the use of a single, high resolution, capacitance sensor to quickly and qualitatively measure the low to mid spatial frequencies on the workpiece surface, while it is mounted in a fixture on a standard ultraprecision single point diamond turning machine after a standard facing operation. Following initial testing, a strong qualitative correlation exists between the surface profiling on a standard offline system and this online measuring system. Despite environmental effects and the effects of the machine on the measurement system, the capacitive system with some modifications and awareness of its measurement method is a viable option for measuring mid to low spatial frequencies on a workpiece surface mounted on an ultraprecision machine with a resolution of 1nm with an error band of ±5nm with a 20kHz bandwidth. / Thesis / Master of Applied Science (MASc)
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