Tesis sobre el tema "Complex experimental design"
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Suzuki, Gaby Tiemi. "Seleção de leveduras potencialmente produtoras de vitaminas do complexo B e estudo do processo fermentativo visando aplicação em alimentação animal". [s.n.], 2009. http://repositorio.unicamp.br/jspui/handle/REPOSIP/256630.
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Orientador: Gabriela Alves MacedoTese (doutorado) - Universidade Estadual de Campinas, Faculdade de Engenharia de Alimentos
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Resumo: O presente trabalho teve como objetivo o isolamento e seleção de levedura produtora de vitaminas do complexo B e estudo do processo fermentativo para produção de vitaminas para ração animal. Dentre 267 linhagens isoladas, foi selecionada uma linhagem desconhecida como produtora de tiamina extracelular e a linhagem Candida sp. LEB 130 produtora de biotina e riboflavina. No estudo do efeito de diferentes fontes de carbono e nitrogênio, incluindo meios complexos, na produção de riboflavina pela linhagem selecionada, foram obtidos melhores resultados utilizando-se melaço, óleo de linhaça e xilose. Já no estudo do efeito do pH, temperatura e agitação dos frascos para fermentação da levedura Candida sp. LEB 130 e produção de riboflavina, utilizando-se planejamento experimental fatorial 23, foi obtido melhor produção de riboflavina em pH 5,0 após 48 h de fermentação a 400C e 160 rpm. Foi obtido maior produtividade de riboflavina (0,31 mg/mL.h) na fermentação do microrganismo em pH 7,7, 400C e 100 rpm. No estudo dos componentes do meio de cultivo na fermentação do microrganismo e produção de riboflavina utilizando-se planejamento fatorial 25, foi observado efeito significativo da sacarose, extrato de levedura Prodex LacÒ e interação entre ZnSO4 e óleo de linhaça a um nível de confiança de 90%. Enquanto no planejamento fatorial 24, sem adição de extrato de levedura Prodex LacÒ, os fatores mais significativos foram ZnSO4 e óleo de linhaça a um nível de confiança de 90%. Considerando que a linhagem Candida sp. LEB 130 produz tanto riboflavina quanto biotina, foi estudado a produção das duas vitaminas concomitantemente. No estudo do efeito dos componentes do meio de cultivo na fermentação do microrganismo e produção das vitaminas, foi verificado que sacarose e os sais minerais foram significativos para a produção de riboflavina, enquanto sacarose, tartarato de amônio, citrato de ferro e sulfato de magnésio foram significativos para a produção de biotina a um nível de confiança de 95%. Os experimentos de planejamento experimental para avaliação dos efeitos dos componentes do meio de cultivo e condições de fermentação foram importantes para o estudo da fermentação da levedura selecionada Candida sp. LEB 130 e produção de riboflavina e biotina. A produção das vitaminas riboflavina e biotina pela linhagem foram respectivamente, 155,7 mg/mL e 5,6mg/mL, que é 77,8 e 2,9 vezes maior do que quando do isolamento, respectivamente. No entanto, deve-se ressaltar que o microrganismo é selvagem, e não foi submetido à alteração genética
Abstract: The present work had as the main the objective, the isolation and selection of potential B-vitamin producer yeast and the study of fermentative process for B-vitamin production for feed application. Among 267 isolated strains, one was selected as extracellular thiamine producer and the strain Candida sp. LEB 130 as riboflavin and biotin producer. In the study of different carbon and nitrogen sources effect on the production of riboflavin by the screened yeast, including complex compounds, considerable results were obtained by using molasses, flaxseed oil and xylose. As for the study of pH, temperature and agitation of flasks for riboflavin production by Candida sp. LEB 130 yeast, using statistical design 23 as a tool, the highest riboflavin production occurred at pH 5.0 after 48 h of fermentation at 400C and 160 rpm of stirring. The highest productivity of riboflavin production (0.31 mg/mL.h) was obtained in the fermentation of yeast at pH 7.7, 400C and 100 rpm. As for the study of medium components for yeast fermentation for riboflavin production using factorial design 25, it was observed significant effect of sucrose, yeast extract Prodex LacÒ and the interaction between ZnSO4 and flaxseed oil in the limit of confidence of 90%. As for factorial design 24, without the addition of yeast extract Prodex LacÒ, the most significant factors were ZnSO4 and flaxseed oil in the limit of confidence of 90%. Taking into account that Candida sp. LEB 130 strain produces both riboflavin and biotin, a study of the simultaneous production of both vitamins was done. In the study of the medium compounds in the fermentation process of the strain for both vitamins production, sucrose and mineral salts were significant for riboflavin production, while sucrose, ammonium tartrate, ferric citrate and magnesium sulphate were significant for biotin production in the confidence level of 95%. Statistical designs experiments to evaluate the effect of culture medium components and fermentation conditions were important for the study of fermentation process of screened yeast Candida sp. LEB 130 and production of riboflavin and biotin. Riboflavin and biotin production by yeast were 155.7 mg/mL and 5,6mg/mL, respectively, which is 77.8- and 2.9-fold higher than at the moment of isolation, respectively. Nonetheless, it should be considered that this microorganism is a wild type, without any genetic engineering modification
Doutorado
Doutor em Ciência de Alimentos
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Bergendahl, Christina. "Development of competence in biochemical experimental work : Assessment of complex learning at university level". Doctoral thesis, Umeå : Dept. of Chemistry, Univ, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-313.
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Basole, Rahul C. "Modeling and Analysis of Complex Technology Adoption Decisions: An Investigation in the Domain of Mobile ICT". Diss., Available online, Georgia Institute of Technology, 2006, 2006. http://etd.gatech.edu/theses/available/etd-06162006-142751/.
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Thesis (Ph. D.)--Industrial and Systems Engineering, Georgia Institute of Technology, 2007.Rouse, William, Committee Chair ; DeMillo, Richard, Committee Member ; Cross, Steve, Committee Member ; Cummins, Michael, Committee Member ; Vengazhiyil, Roshan, Committee Member.
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Romdhani, Mohamed. "Ingénierie des systèmes complexes avec la méthode de conception concurrente co-design matériel/logiciel : application aux calculateurs embarqués". Grenoble INPG, 1996. http://www.theses.fr/1996INPG0211.
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Cette these traite de la specification, de la conception et du prototypage rapide des systemes complexes. Nous proposons une approche d'ingenierie systeme basee sur les concepts de la conception concurrente materiel/logiciel co-design et nous l'evaluons sur un calculateur embarque experimental de l'airbus a340. Cette approche est definie a la lumiere d'une etude des methodes de conception existantes a aerospatiale aeronautique et d'une synthese de l'etat de l'art du co-design. Elle se caracterise par une etape de specification multi-formalismes, un partitionnement materiel/logiciel semi-automatique base sur les analyses de performances et une etape finale de prototypage sur des technologies programmables fpga. Outre l'introduction d'une nouvelle approche pour la modelisation et la specification multi-formalismes des calculateurs embarques, des techniques de composition des specifications partielles ont ete suggerees. Nous avons egalement etudie l'impact de l'utilisation de la nouvelle generation d'outils graphiques de specification executable sur les metiers du logiciel et du materiel. L'une des contributions de la these est l'aide a la definition et au prototypage d'architectures des calculateurs embarques par une exploration de l'espace des alternatives de partitionnement materiel/logiciel. Une methode de partitionnement fondee sur des analyses de performances avec l'outil ses/workbench a ete presentee. L'originalite de la methode de prototypage rapide reside dans sa flexibilite et dans l'accessibilite au prototype. Une plate-forme a base de pc-pentium et de circuits programmables fpga a ete definie et experimentee pour la realisation d'un prototype de la fonction arinc 429
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Nordahl, Åke. "Metoder för informationsoptimering vid organisk syntes". Doctoral thesis, Umeå universitet, Kemiska institutionen, 1990. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-102557.
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Soong, Wen-Chang. "On multiple comparisons for complex experimental designs /". The Ohio State University, 1989. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487672631598994.
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Dehideniya, Mahasen Bandara. "Optimal Bayesian experimental designs for complex models". Thesis, Queensland University of Technology, 2019. https://eprints.qut.edu.au/131625/1/Dissanayake%20Mudiyanselage%20Mahasen_Dehideniya_Thesis.pdf.
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The complexity of statistical models that are used to describe biological processes poses significant computational challenges in design of experiments. To address such challenges, in this thesis, new methods are developed in optimisation and approximate inference, and are applied in real-world experiments. The proposed methods enable practitioners to gain greater insight and understanding into the biological processes they are studying, and this is demonstrated by designing experiments to understand important biological processes in epidemiology and ecology such as the spread of infectious diseases and interactions between predator and prey in environmental systems.
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Görgen, Kai. "On Rules and Methods: Neural Representations of Complex Rule Sets and Related Methodological Contributions". Doctoral thesis, Humboldt-Universität zu Berlin, 2019. http://dx.doi.org/10.18452/20711.
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Wo und wie werden komplexe Regelsätze im Gehirn repräsentiert? Drei empirische Studien dieser Doktorarbeit untersuchen dies experimentell. Eine weitere methodische Studie liefert Beiträge zur Weiterentwicklung der genutzten empirischen Methode. Die empirischen Studien nutzen multivariate Musteranalyse (MVPA) funktioneller Magnetresonanzdaten (fMRT) gesunder Probanden. Die Fragestellungen der methodischen Studie wurden durch die empirischen Arbeiten inspiriert. Wirkung und Anwendungsbreite der entwickelten Methode gehen jedoch über die Anwendung in den empirischen Studien dieser Arbeit hinaus.
Die empirischen Studien bearbeiten Fragen wie: Wo werden Hinweisreize und Regeln repräsentiert, und sind deren Repräsentationen voneinander unabhängig? Wo werden Regeln repräsentiert, die aus mehreren Einzelregeln bestehen, und sind Repräsentationen der zusammengesetzten Regeln Kombinationen der Repräsentationen der Einzelregeln? Wo sind Regeln verschiedener Hierarchieebenen repräsentiert, und gibt es einen hierarchieabhängigen Gradienten im ventrolateralen präfrontalen Kortex (VLPFK)? Wo wird die Reihenfolge der Regelausführung repräsentiert? Alle empirischen Studien verwenden informationsbasiertes funktionales Mapping ("Searchlight"-Ansatz), zur hirnweiten und räumlich Lokalisierung von Repräsentationen verschiedener Elemente komplexer Regelsätze.
Kernergebnisse der Arbeit beinhalten: Kompositionalität neuronaler Regelrepräsentationen im VLPFK; keine Evidenz für Regelreihenfolgenrepräsentation im VLPFK, welches gegen VLPFK als generelle Task-Set-Kontrollregion spricht; kein Hinweis auf einen hierarchieabhängigen Gradienten im VLPFK.
Die komplementierende methodische Studie präsentiert "The Same Analysis Approach (SAA)", ein Ansatz zur Erkennung und Behebung experimentspezifischer Fehler, besonders solcher, die aus Design–Analyse–Interaktionen entstehen. SAA ist für relevant MVPA, aber auch für anderen Bereichen innerhalb und außerhalb der Neurowissenschaften.Where and how does the brain represent complex rule sets? This thesis presents a series of three empirical studies that decompose representations of complex rule sets to directly address this question. An additional methodological study investigates the employed analysis method and the experimental design. The empirical studies employ multivariate pattern analysis (MVPA) of functional magnetic resonance imaging (fMRI) data from healthy human participants. The methodological study has been inspired by the empirical work. Its impact and application range, however, extend well beyond the empirical studies of this thesis. Questions of the empirical studies (Studies 1-3) include: Where are cues and rules represented, and are these represented independently? Where are compound rules (rules consisting of multiple rules) represented, and are these composed from their single rule representations? Where are rules from different hierarchical levels represented, and is there a hierarchy-dependent functional gradient along ventro-lateral prefrontal cortex (VLPFC)? Where is the order of rule-execution represented, and is it represented as a separate higher-level rule? All empirical studies employ information-based functional mapping ("searchlight" approach) to localise representations of rule set features brain-wide and spatially unbiased. Key findings include: compositional coding of compound rules in VLPFC; no order information in VLPFC, suggesting VLPFC is not a general controller for task set; evidence against the hypothesis of a hierarchy-dependent functional gradient along VLPFC. The methodological study (Study 4) introduces "The Same Analysis Approach (SAA)". SAA allows to detect, avoid, and eliminate confounds and other errors in experimental design and analysis, especially mistakes caused by malicious experiment-specific design-analysis interactions. SAA is relevant for MVPA, but can also be applied in other fields, both within and outside of neuroscience.
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Amar, Yehia. "Accelerating process development of complex chemical reactions". Thesis, University of Cambridge, 2019. https://www.repository.cam.ac.uk/handle/1810/288220.
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Process development of new complex reactions in the pharmaceutical and fine chemicals industries is challenging, and expensive. The field is beginning to see a bridging between fundamental first-principles investigations, and utilisation of data-driven statistical methods, such as machine learning. Nonetheless, process development and optimisation in these industries is mostly driven by trial-and-error, and experience. Approaches that move beyond these are limited to the well-developed optimisation of continuous variables, and often do not yield physical insights. This thesis describes several new methods developed to address research questions related to this challenge. First, we investigated whether utilising physical knowledge could aid statistics-guided self-optimisation of a C-H activation reaction, in which the optimisation variables were continuous. We then considered algorithmic treatment of the more challenging discrete variables, focussing on solvents. We parametrised a library of 459 solvents with physically meaningful molecular descriptors. Our case study was a homogeneous Rh-catalysed asymmetric hydrogenation to produce a chiral γ-lactam, with conversion and diastereoselectivity as objectives. We adapted a state-of-the-art multi-objective machine learning algorithm, based on Gaussian processes, to utilise the descriptors as inputs, and to create a surrogate model for each objective. The aim of the algorithm was to determine a set of Pareto solutions with a minimum experimental budget, whilst simultaneously addressing model uncertainty. We found that descriptors are a valuable tool for Design of Experiments, and can produce predictive and interpretable surrogate models. Subsequently, a physical investigation of this reaction led to the discovery of an efficient catalyst-ligand system, which we studied by operando NMR, and identified a parametrised kinetic model. Turning the focus then to ligands for asymmetric hydrogenation, we calculated versatile empirical descriptors based on the similarity of atomic environments, for 102 chiral ligands, to predict diastereoselectivity. Whilst the model fit was good, it failed to accurately predict the performance of an unseen ligand family, due to analogue bias. Physical knowledge has then guided the selection of symmetrised physico-chemical descriptors. This produced more accurate predictive models for diastereoselectivity, including for an unseen ligand family. The contribution of this thesis is a development of novel and effective workflows and methodologies for process development. These open the door for process chemists to save time and resources, freeing them up from routine work, to focus instead on creatively designing new chemistry for future real-world applications.
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Cioppa, Thomas M. "Efficient nearly orthogonal and space-filling experimental designs for high-dimensional complex models". Monterey, Calif. : Springfield, Va. : Naval Postgraduate School ; Available from National Technical Information Service, 2002. http://library.nps.navy.mil/uhtbin/hyperion-image/02sep%5FCioppa%5FPhD.pdf.
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Thesis (Ph. D. in Operations Research)--Naval Postgraduate School, September 2002.Dissertation supervisor: Thomas W. Lucas. Includes bibliographical references (p. 119-125). Also available online.
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Surber, Wesley M. "Restricted and Unrestricted Coverings of Complete Bipartite Graphs with Hexagons". Digital Commons @ East Tennessee State University, 2013. https://dc.etsu.edu/etd/1136.
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A minimal covering of a graph G with isomorphic copies of graph H is a set {H1, H2, H3, ... , Hn} where Hi is isomorphic to H, the vertex set of Hi is a subset of G, the edge set of G is a subset of the union of Hi's, and the cardinality of the union of Hi's minus G is minimum. Some studies have been made of covering the complete graph in which case an added condition of the edge set of Hi is the subset of the edge set of G for all i which implies no additional restrictions. However, if G is not the complete graph, then this condition may have implications. We will give necessary and sufficient conditions for minimal coverings of complete bipartite graph with 6-cycles, which we call minimal unrestricted coverings. We also give necessary and sufficient conditions for minimal coverings of the complete bipartite graph with 6-cycles with the added condition the edge set of Hi is a subset of G for all i, and call these minimal restricted coverings.
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Medeiros, Patricia Neves de. "S?ntese de pigmento cer?mico ferrita de cobalto utilizando planejamento experimental". Universidade Federal do Rio Grande do Norte, 2013. http://repositorio.ufrn.br:8080/jspui/handle/123456789/12809.
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Synthetic inorganic pigments are the most widely used in ceramic applications because they have excellent chemical and thermal stability and also, in general, a lower toxicity to man and to the environment. In the present work, the ceramic black pigment CoFe2O4 was synthesized by the polymerization Complex method (MPC) in order to form a material with good chemical homogeneity. Aiming to optimize the process of getting the pigment through the MPC was used a fractional factorial design 2(5-2), with resolution III. The factors studied in mathematical models were: citric acid concentration, the pyrolysis time, temperature, time and rate of calcination. The response surfaces using the software statistica 7.0. The powders were characterized by thermal analysis (TG/DSC), x-ray diffraction (XRD), scanning electron microscopy (SEM) and spectroscopy in the UV-visible. Based on the results, there was the formation of phase cobalt ferrite (CoFe2O4) with spinel structure. The color of the pigments obtained showed dark shades, from black to gray. The model chosen was appropriate since proved to be adjusted and predictive. Planning also showed that all factors were significant, with a confidence level of 95%
Os pigmentos inorg?nicos sint?ticos s?o os mais utilizados em aplica??es cer?micas por apresentarem uma excelente estabilidade qu?mica e t?rmica e tamb?m, em geral, uma menor toxicidade para o homem e para o meio ambiente. No presente trabalho, o pigmento cer?mico preto CoFe2O4 foi sintetizado pelo M?todo de Polimeriza??o de Complexos (MPC) visando a forma??o de um material com boa homogeneidade qu?mica. Com o objetivo de otimizar o processo de obten??o do pigmento atrav?s do MPC foi utilizado um planejamento fatorial fracionado 2(5-2), com resolu??o III. Os fatores estudados na modelagem matem?tica foram: concentra??o de ?cido c?trico, tempo de pir?lise, temperatura, tempo e taxa de calcina??o. As superf?cies de resposta utilizando o programa statistica 7.0. Os p?s obtidos foram caracterizados atrav?s de an?lises t?rmicas (TG/DSC), difra??o de raios-x (DRX), microscopia eletr?nica de varredura (MEV) e espectroscopia na regi?o do UV-vis?vel. Com base nos resultados, foi verificada a forma??o da fase ferrita de cobalto (CoFe2O4) com estrutura espin?lio. A cor dos pigmentos obtidos apresentou tonalidades escuras, do preto ao cinza. O modelo escolhido foi adequado, visto que mostrou-se ajustado e preditivo. O planejamento tamb?m mostrou que todos os fatores foram significativos, com n?vel de confian?a em 95%
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Kartal, Elcin. "Metamodeling Complex Systems Using Linear And Nonlinear Regression Methods". Master's thesis, METU, 2007. http://etd.lib.metu.edu.tr/upload/2/12608930/index.pdf.
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Metamodeling is a very popular approach for the approximation of complex systems. Metamodeling techniques can be categorized according to the type of regression method employed as linear and nonlinear models. The Response Surface Methodology (RSM) is an example of linear regression. In classical RSM metamodels, parameters are estimated using the Least Squares (LS) Method. Robust regression techniques, such as Least Absolute Deviation (LAD) and M-regression, are also considered in this study due to the outliers existing in data sets. Artificial Neural Networks (ANN) and Multivariate Adaptive Regression Splines (MARS) are examples for non-linear regression technique. In this thesis these two nonlinear metamodeling techniques are constructed and their performances are compared with the performances of linear models.
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Rodríguez-Guerra, Pedregal Jaime. "Development and application of a computational platform for complex molecular design". Doctoral thesis, Universitat Autònoma de Barcelona, 2018. http://hdl.handle.net/10803/664059.
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En esta disertación se presentan una serie de nuevas herramientas computacionales. Todas ellas han sido escritas en Python e incluyen: (1) GaudiMM, (2) Tangram, (3) una colección de aplicaciones para línea de comandos. Este estudio demuestra el potencial de este particular lenguaje de programación de alto nivel, en particular para el desarrollo de software para modelado molecular.
1. GaudiMM permite construir y refinar estructuras químico-biológicas mediante un algoritmo genético multi-objetivo. Ofrece una arquitectura extensible y modular que puede aplicarse a diversos ejercicios de modelado molecular, según los módulos escogidos.
2. Tangram es un conjunto de interfaces gráficas para UCSF Chimera. Algunas de estas extensiones proporcionan métodos interactivos para configurar cálculos en programas externos, como mecánica cuántica en Gaussian o dinámica molecular en OpenMM. Otros emplean el visualizador 3D interactivo para ilustrar propiedades de estructuras moleculares previamente calculadas en otros programas, haciendo de UCSF Chimera una herramienta de análisis más completa aún.
3. Además de GaudiMM y Tangram, se ha desarrollado una serie de herramientas de líneas de comandos destinadas a optimizar la forma de trabajar en ciertas áreas del modelado molecular. Por ejemplo, lanzar dinámicas moleculares aceleradas por GPU de forma sencilla (OMMProtocol), extender los campos de fuerza usados en estrategias QM/MM (Garleek) o automatizar la elaboración de documentos de información complementaria para cálculos de química computacional (ESIgen).
Para demostrar su uso y aplicabilidad en modelado molecular, también se describirá una serie de casos ilustrativos. El compendio incluye modelos que muestran el potencial de GaudiMM –algunos de ellos no factibles con las metodologías estándar–, como la quelación de sideróforos, protocolos de docking tanto estándar como exóticos, diseño de ligandos y predicción de sitios de unión de metales.In this dissertation, a series of novel computational modeling tools is reported. All of them have been written in Python and include: (1) GaudiMM, (2) Tangram, and (3) a collection of command-line applications. This Ph.D. demonstrates the power of this unique high-level language, particularly in software development for molecular modeling. 1. GaudiMM allows to build and refine chemobiological structures through a multi-objective genetic algorithm. It features a modular, extensible architecture that can be applied to diverse molecular modeling exercises, depending on the modules chosen. 2. Tangram is a collection of graphical interfaces for UCSF Chimera. Some of these extensions provide interactive methods for setting up calculations in external programs, like Quantum Mechanics in Gaussian or Molecular Dynamics in OpenMM. Others rely on the interactive 3D viewer to depict properties of molecular structures as calculated previously in other software, turning UCSF Chimera into an even more versatile analysis tool. 3. A variety of command-line tools has been also developed along GaudiMM and Tangram. They are mainly concerned with optimizing common workflows in molecular modeling, like running GPU-accelerated Molecular Dynamics simulations (OMMProtocol), extending the force fields used in QM/MM approaches (Garleek), or automating the elaboration of Supporting Information documents for computational chemistry calculations (ESIgen). To prove their usage and applicability in molecular modeling, a series of illustrative cases will be described in detail. These include toy examples that showcase the potentiality of GaudiMM –some of them unreachable with standard methodologies–, like siderophore chelation, standard and exotic docking protocols, ligand design and metal binding site prediction.
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Santana, Joseane de Andrade. "Utilização do planejamento fatorial completo aplicado ao estudo das propriedades térmicas dos nanocompósitos PMMA-co-PMPTS/ MMT H+". Universidade Federal de Sergipe, 2015. https://ri.ufs.br/handle/riufs/6161.
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Conselho Nacional de Desenvolvimento Científico e TecnológicoSince the first report from the Toyota research group, polymer/clay nanocomposites have attracted great interest and lots of attempts to prepare these nanocomposites. The addition of small contents of clay into polymer matrix exhibits potential increase in the physical and chemical properties such as flame retardance, barrier, flame and solvent resistances, thermal properties and advanced corrosion coatings. The study of polymer/clay nanocomposites are of fundamental importance due to a better understanding of the structural properties which optimizes its applications. The morphology of these nanocomposites depends on strongly of the synthesis conditions such as clay content and the synthetic method. Therefore, the use of the multivariable systems (factorial design of experiments) to evaluate the effect of experimental variables on the properties of the nanocomposites is of great relevance. In the present study, nanocomposites obtained from copolymerization of poly(methyl methacrylate), PMMA and poly(methacryloxy propryltrimethoxysilane), PMPTS forming PMMA-co-PMPTS and adding protonate montmorillonite (MMT H+) clay were prepared via in situ polymerization using benzoyl peroxide (BPO) as thermal initiator. Factorial design systems (four factors at two levels) were used to study the influence on effects of experimental variables (MMA, MPTS, MMT H+ and BPO) on the thermal properties of (PMMA-co-PMPTS)/MMT H+ nanocomposites using thermogravimetry. The structure and morphology were studied by X-ray diffraction, fourier transform infrared and transmission electronic microscopy. The study of thermal properties through the factorial design showed that the sample prepared by combining 150 mmol of MMA, 23 mmol MPTS, 0.186 mmol BPO and 0.150 g MMT H + (experiment 7, AM7) showed the highest depolymerization temperature (Td) (381 ° C). The value of the determination coefficient (R2) obtained by the statistical model indicated that the mathematical model of the first order explained 96.11% of the variability of Td and the correlation of predicted versus observed values was considered very strong, which presented a value of 0.9818. Along with the structural and morphological study it was possible to identify the partial compatibility between PMMA and MMT H +.
Desde os primeiros estudos relatados pelo grupo de pesquisa da Toyota na década de 90, nanocompósitos polímero/argila tem atraído grande interesse devido às suas propriedades e aplicações. A adição de pequenas quantidades de argila na matriz polimérica promove um potencial aumento nas propriedades físicas, químicas e térmicas, tais como retardância de chama, aumento da estabilidade térmica e revestimentos anticorrosivos. A morfologia desses nanocompósitos depende fortemente das condições de síntese, tais como o teor de argila, o método de síntese, o tipo de polímero, entre diversos outros. Desta forma, a utilização de um planejamento experimental multivariável para avaliar o efeito das variáveis experimentais sobre as propriedades dos nanocompósitos é de grande relevância. No presente estudo, nanocompósitos obtidos a partir da co-polimerização do poli(metacrilato de metila), PMMA e do poli metacrilóxi propril trimetoxisilano, PMTPS formando o PMMA-co-PMPTS com adição de argila montmorilonita protonada (MMT H+) foram preparados via polimerização in situ utilizando-se peróxido de benzoíla (BPO) como iniciador térmico. Sistemas de planejamento fatorial (quatro fatores em dois níveis) foram utilizados para estudar a influência das variáveis experimentais (MMA, MPTS, MMT H+ e BPO) sobre as propriedades térmicas de nanocompósitos (PMMA-co-PMPTS) / MMT H+ obtidos por termogravimetria. A estrutura e morfologia foram estudadas por difração de raios X, espectroscopia de absorção na região do infravermelho e microscopia eletrônica de transmissão. O estudo das propriedades térmicas por meio do planejamento fatorial mostrou que a amostra preparada pela combinação de 150 mmol de MMA, 23 mmol MPTS, 0,186 mmol BPO e 0,150 g MMT H + (experimento 7, AM7) apresentou o maior valor de Temperatura de despolimerização (Td) (381 °C). O valor do coeficiente de determinação R2 obtido pelo modelo estatístico indicou que o modelo matemático de primeira ordem explicou 96,11 % da variabilidade da Td, e a correlação dos valores preditos versus observados foi considerada fortíssima, o qual apresentou um valor de 0,9818. Com o estudo estrutural e morfológico dos nanocompósitos foi possível identificar a parcial compatilização entre o PMMA e a MMT H+.
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Salinas, Uber Jorge. "Design and synthesis of photoswitchable coordination complexes". Doctoral thesis, Universitat de Barcelona, 2016. http://hdl.handle.net/10803/399911.
Texto completoResumen
One of the main objectives of this thesis was the synthesis of new chelating ligands containing a photochromic unit able to change its conformation upon light irradiation. This isomerization should serve to modify the magnetic behavior of the new coordination compounds, formed upon reaction of transition metals or lanthanides, assembled within the phtochromic ligands. Whith these aims, the synthesis of 5 new ligands has been achieved, which have been characterized successfully. Subsequently, the preparation of 22 coordination compounds with these ligands has been accomplished. The crystallographic study of these coordination compounds has been very important for the complete understanding of the magnetic and photohromic properties. Regarding the crystal structures, in Chapter 1, the distinct photochromic properties of the complexes discussed was rationalized in light of the structural information. The results show that crystal design may constitute an interesting way for modulating the properties of the solid state photoactivity. Two new ligands were synthesized in Chapter 3, based on beta diketone moieties, which additionally, are functionalized with a phenol group. Those groups together form an excellent chelating pocket to introduce metal arrays. Importantly, those arrays can be formed as pair of heterometallic dimers, whose ground state exhibit in some cases S=1/2 systems, thus providing a pair of spins ½ well defined within the molecule. This feature can be exploited in the context of quantum computing by studying the quantum coherence of these spin. Indeed, coherence times of thousands of nanosecond can be measured at low temperature.. Two other new ligands, have been presented in Chapter 4. These have been synthesized via Schiff base condensation. Similar two the beta diketones, these ligands are able to perform fast and excellent photochromism, in addition to the cis/trans isomerizations that can undergo themselves. While those isomerizations have not been studied, they could be used as gate-reactivity, adding more versatility to these compounds. The chelating pockets of these ligands are very useful regarding to the coordination ability with lanthanides and transition metals. Single molecule magnet behavior has been observed in a dysprosium cluster. Finally, in Chaper 5, the synthesis of a new photochromic ligand containing a pyridine-pyrazole moiety, has been tested for the preparation of a Fe(II) spin crossover helical system. This has shown to be a good candiadate as part of new hybrid devices, because the excellent resistance to the fatigue, the different fluorescent behavior and the SCO features.Durante el transcurso de esta tesis, se han sintetizad nuevos ligandos quelantes que contienen una unidad fotocrómica, capaz de cambiar su conformación tras la irradiación de luz. Esta isomerización debe servir para modificar la interacción magnética de los nuevos compuestos de coordinación, basados en los mencionados nuevos ligandos. Se ha logrado la síntesis de 5 nuevos ligandos y la preparación de 22 compuestos de coordinación. El estudio cristalográfico de estos compuestos de coordinación ha sido muy importante para la comprensión completa de las propiedades magnéticas y fotocrómicas. En el Capítulo 2, las propiedades fotocrómicas de distintos complejos fueron racionalizadas a la luz de la información estructural. Los resultados muestran que el diseño previo puede constituir una buena herramienta para la modulación de las propiedades del estado sólido. Dos nuevos ligandos se sintetizaron en el Capítulo 3, basado en dicetonas. Estas matrices pueden formar pares de dímeros heterometálicos, cuyos estados fundamentales, S = ½, sistemas, pueden ser explotados en el contexto de la computación cuántica mediante el estudio de la coherencia cuántica del espín. En el Capítulo 4, otros dos nuevos ligandos fotocrómicos y sus complejos de coordinación con los lantánidos y metales de transición han sido caracterizados con tal de ver su utilidad en el campo de imanes unimoleculares. Finalmente, en el Capítulo 5, la síntesis de un nuevo ligando fotocrómico que contiene un grupo piridina-pirazol, se ha probado para la preparación de un sistema helicoidal de Fe (II) con transición de espín. Este ha demostrado ser un buen candidato como parte de nuevos dispositivos híbridos, debido a la excelente resistencia a la fatiga, el diferente comportamiento fluorescente y su capacidad para producir una transición de espín.
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Ragazzi, Susanna. "Innovative approaches for the construction of orthogonal arrays and permutation tests in complex experimental designs". Doctoral thesis, Università degli studi di Padova, 2011. http://hdl.handle.net/11577/3421682.
Texto completoResumen
This thesis work has been funded by a Fondazione Cariparo's scolarship for the research
project entitled on “The evaluation of customer satisfaction to improve product and services by new statistical methods of Conjoint Analysis and Design of Experiments". The work is principally focused on two aspects of the cited project which are the construction of Orthogonal Arrays (OAs), useful for Conjoint Analysis, and the development of new inferential techniques in planning of experiments. We consequently considered to insert the following title “Innovative approaches for the construction of orthogonal arrays and permutation tests in complex experimental designs "in order to give a clear representation of the contents of the thesis work and to highlight the parts, of the initial project, which
have been deepened. There has been wide contribution on OAs' existence and construction issues; in this work we propose a constructive approach based on the concept of counting polynomial functions; after a formalization of the main concepts and notions, we generate several OAs with different number of levels and strength. Particular attention is given to the construction of nonisomorphic classes of OAs, using these designs we propose a method for the statistical analysis in two-level and three-level unreplicated multifactorial designs. As for the development of inferential nonparametric methods for the analysis of data in experimental designs, we take into consideration the Randomized Complete Block (RCB) and Split-plot (SP) designs. After a critic and systematic revision of the inferential
methods proposed in literature, we propose original applications of the permutation tests.
As for the RCB designs, we took into consideration both the univaried and the multivaried case, proposing solutions based on more phases of the combination of the tests in order to obtain a global solution and to provide a method to adjust for the multiplicity of the p-value. Furthermore, we made studies for the validation of the adequacy of the proposed methods and we compared in terms of power the behavior of parametric and nonparametric tests from the literature with the proposed procedures. We also made an actual application of the method in the experimentation of new possible fragrances of a determined detergent with the one currently present on the market. For the SP designs we evaluated nonparametric permutation procedures based on the symmetries of the blocks (SYP) and direct combination of the partial tests in order to test the possible effects of the whole plot factors and their interactions. Through a simulation study we evaluated such tests in power and under H0, comparing them with known tests from the literature. Based on the results, we can affirm that the proposed methods provide a valid alternative and efficient solutions to analysis problems in experiment planning in presence of non normality of the error components, which is frequent in customer satisfaction studies and in presence of blocked factors.Il presente lavoro di tesi è stato finanziato da un borsa erogata dalla Fondazione Cariparo sul progetto di ricerca intitolato “The evaluation of customer satisfaction to improve product and services by new statistical methods of Conjoint Analysis and Design of Experiments". Il lavoro si è concentrato principalmente su due aspetti pienamente pertinenti al progetto sopracitato ovvero la costruzione di Orthogonal Arrays (OAs), funzionale alla Conjoint Analysis, e lo sviluppo di nuove tecniche inferenziali nell'ambito della pianificazione degli esperimenti. Si è ritenuto pertanto di inserire come titolo della presente tesi “Innovative approaches for the construction orthogonal arrays and permutation tests in complex experimental designs" in modo sia da rispecchiare in modo puntuale i contenuti dell'elaborato di tesi sia per evidenziare quali parti del progetto iniziale sono state maggiormente approfondite. Molti sono i contributi sulle problematiche di esistenza e costruzione degli OAs, qui si propone un approccio costruttivo basato sui concetti di counting polynomial functions; dopo un lavoro di formalizzazione dei principali concetti e nozioni, si procede alla generazione di numerosi OAs considerando diverse numerosità di livelli e di forza. Particolare attenzione è posta nella costruzione di classi non isomorfe di OAs attraverso le quali si propone un metodo per l'analisi statistica di piani multifattoriali a due ed a tre livelli non replicati. Le costruzioni dei disegni nonisomorfi sono basate sui concetti di algebraic strata, evitando così la computazione in campo complesso. Per quanto concerne lo sviluppo di metodologie inferenziali non parametriche nei disegni sperimentali, si sono presi in considerazione i disegni Randomized Complete Block (RCB) ed i disegni Split-plot (SP). Per entrambi i disegni dopo una revisione critica e sistematica dei metodi inferenziali proposti in letteratura si propongono applicazioni originali dei test di permutazione. Viene considerato, per i disegni RCB , sia il caso univariato che multivariato, proponendo soluzioni basate su più fasi di combinazione dei test allo scopo di ottenere una soluzioe globale ed anche di provveddere ad una metodologia per la correzione della molteplicità dei p-value. Sono stati inoltre effettuati studi di validazione dei test al fine di confrontare il comportamento, in termini di potenza, dei test parametrici e non parametrici da letteratura con quelli proposti. Viene inoltre effettuata un'applicazione reale del metodo nell'ambito della sperimentazione di nuove possibili fragranze di un determinato detergente con quella presente attualmente sul mercato. Per i disegni SP si valutano procedure di permutazione non parametriche basate sulle simmetrie dei blocchi (SYP) e combinazioni dirette dei test parziali al fine di testare i possibili effetti dei fattori principali e delle loro interazioni. Tramite uno studio di simulazione si valutano in potenza e sotto H0 tali test, comparandoli con test noti da letteratura. Sulla base dei risultati ottenuti, possiamo affermare che i metodi proposti forniscono una valida alternativa e soluzioni effcienti per problemi di analisi nella pianificazione degli esperimenti in presenza di non normalità delle componenti d'errore, cosa del resto frequente in studi di customer satisfaction, ed in presenza di fattori bloccati.
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Aguilà, Avilés David. "Design, synthesis and study of coordination complexes for quantum computing". Doctoral thesis, Universitat de Barcelona, 2013. http://hdl.handle.net/10803/123544.
Texto completoResumen
This thesis presents different strategies for the design of molecular complexes with the requirements to be used as two-qubit quantum gates. The approaches followed towards the preparation of potential qubit systems have been carried out focusing on the synthesis of ligands with β-diketone coordination units, which are very versatile for the design of metallocluster assemblies. One of the main advantages of using this kind of ligands is that they can be easily prepared through simple Claisen condensation, providing different combinations and possibilities for the addition of big variety of donor atoms and pockets. Each ligand has been designed for the preparation of predefined magnetic coordination complexes that can fulfill the conditions of a two-qubit molecular quantum gate. The different complexes synthesized within this thesis can be defined in two different categories: Molecular pairs of well-defined and weakly coupled metal clusters, and complexes of two dissimilar and weakly coupled anisotropic metal ions. In addition, the use of the designed ligands for the preparation of metallo-helicates has been also carried out. The description and study of their helicoidal structure is also shown, using the ligand H4L1 with trivalent and tetravalent metal ions like FeIII, GaIII or UIV.
- Molecules featuring two weakly coupled clusters:
The approach is based on the design of molecules featuring two well defined coordination clusters that could represent ideal systems for realizing two-qubit quantum gates, as long as each cluster exhibits the appropriate spin properties. Two different ligand-based strategies have been followed for the preparation of such molecular pairs of well-defined metal clusters. The first one is based on the design of poly-β-diketone ligands exhibiting two groups of coordination pockets, which serve to aggregate metals in close proximity. Following this approach, the ligand is responsible for having metals grouped into two clusters, as well as for keeping each metal group together within each subsystem. The structural characteristics of H4L1 provides the requirements for the construction of this kind of clusters, since it might align and separate metals into two dimetallic entities. The goal has been achieved by using the deprotonated ligand that organizes the metals in two groups within molecular linear arrays, saturating the equatorial positions. Compounds with NiII, CuII and CoII metal ions are described and studied. The second strategy is based on the preparation of poly-β-diketone ligands with an additional X donor atom in the middle for acting as a “template” for the aggregation of metals into linear clusters, further linked as molecular pairs by auxiliary ligands Organic ligands like H4L2 or H2L3 fulfill the requirements to aggregate closely spaced metals, which can be then used as building blocks to be linked into molecular pairs by other bifunctional external ligands. An example using CoII is described and studied.
- Dinuclear complexes of anisotropic metal ions:
The synthesis of complexes of two dissimilar and weakly coupled lanthanides has been used as approach for the construction of molecular prototypes of CNOT quantum gates. The ligand-based strategy considers the design of non-symmetric ligands as a possible way of having two inequivalent lanthanide qubits within a molecule. The ligand H3L4 exhibits a collection of donor groups disposed to favor the aggregation of two metals in different coordination environments. The use of lanthanide ions are good candidates for encoding quantum information following such approach, since they can exhibit strong anisotropy and very well isolated ground state doublets ±mJ (effective S = ½). In addition, lanthanide ions have been proved to have spin states with long decoherence, with T2 timescales that can reach values up to 7 μs.[41] A detailed study of a vast number of dinuclear homo- and heterometallic lanthanide coordination complexes is exposed, including an exhaustive study for some of them to prove their possibilities as CNOT and √SWAP quantum gates.El trabajo realizado en esta tesis doctoral se basa en el diseño, la síntesis y el estudio de complejos de coordinación, centrándose en la comprensión de sus propiedades magnéticas y la posibilidad de su aplicación en la computación cuántica. Para el diseño de estos materiales moleculares, tres diferentes propuestas han sido llevadas a cabo. En primer lugar, se han desarrollado ligandos capaces de agregar metales paramagnéticos en dos grupos diferentes, definiendo de esta manera los dos posibles bits cuánticos de una puerta lógica. Complejos de coordinación homo- y heterometálicos con NiII, CoII y CuII han sido sintetizados y caracterizados para tal efecto. La segunda estrategia seguida ha estado centrada en el diseño de complejos de coordinación lineales para su posterior ensamblaje en parejas de compuestos. Se han desarrollado ligandos que favorezcan la complejación de este tipo de topología, obteniéndose un compuesto de CoII con las propiedades estructurales idóneas para su ensamblaje. Utilizando el ligando bifuncional 4.4’-bipiridina, se ha podido unir dos entidades [Co4] obteniendo así otro prototipo de “parejas moleculares”. La tercera estrategia se ha centrado en el diseño de moléculas asimétricas para facilitar la definición de cada bit cuántico dentro de la entidad molecular. Para ello, se ha sintetizado un ligando no simétrico, que ha sido utilizado para obtener complejos dinucleares homo- y heterometálicos de iones lantánido. Se ha obtenido compuestos con todos los elementos de la serie de los lantánidos. Su estudio magnético y estructural ha mostrado que los dos centros metálicos de estas entidades moleculares son distintos, lo que ha permitido definir el espín de cada ion lantánido como un bit cuántico. El estudio magnético a muy bajas temperaturas de un compuesto de dos átomos de terbio(III), por ejemplo, ha permitido definir dos puertas lógicas: la CNOT y la √SWAP. Utilizando el espectro de energías de los estados magnéticos de la molécula, se han observado las transiciones entre dichos estados en relación a las dos operaciones lógicas.
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Loubaton, Rodolphe. "Modélisation des effets d’une intervention dans un programme génique temporel". Electronic Thesis or Diss., Université de Lorraine, 2023. http://www.theses.fr/2023LORR0322.
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Les cellules cancéreuses peuvent présenter des anomalies de l'expression de certains gènes qui altèrent le fonctionnement normal des programmes de fonctionnement cellulaire, provoquant une prolifération incontrôlée de ces cellules. Ces programmes cellulaires sont constitués de l'expression de milliers de gènes qui s'activent et interagissent de façon concertée. Ces interactions peuvent être représentées sous forme d'un réseau de régulation de gènes. L'objectif général de cette thèse, qui s'inscrit dans la continuité des travaux de Vallat et al (2021) consiste à modéliser un programme cellulaire à partir de données temporelles d'expression de gènes. Le modèle construit permettra d'identifier des gènes cibles dont la diminution d'expression pourrait diminuer la prolifération cellulaire dans un but thérapeutique. Dans le premier chapitre, nous faisons une revue des modèles de réseaux de gènes existant afin de justifier le choix de notre modèle qui est détaillé dans le deuxième chapitre. Ce modèle (appelé modèle LiRE) est un modèle statistique paramétrique gaussien qui permet de prendre en compte la dynamique d'expression de gènes à l'aide de paramètres décrivant, entre autres, les interactions entre les gènes. Les différentes propriétés théoriques de notre modèle nous ont permis de développer un algorithme itératif pour inférer les paramètres en combinant des étapes de régressions linéaires pénalisées lasso et régressions avec contraintes de positivité et contraintes sur la somme des coefficients. Nous menons également dans ce chapitre une étude numérique de ce modèle pour étudier sa performance sur des données simulées. Dans le troisième chapitre, nous décrivons des méthodes qui permettent de modéliser et prédire les résultats d'expériences d'interventions biologiques modifiant l'expression de certains gènes, afin de prédire les meilleurs gènes cibles dont il faudrait diminuer l'expression dans le programme cellulaire pour diminuer la prolifération des cellules cancéreuses. Nous donnons des résultats théoriques sur différents modèles y compris notre modèle LiRE. Dans le dernier chapitre, nous détaillons notre package R MultiRNAflow qui nous a permis de réaliser des analyses statistiques de données dynamiques et complexes d'expressions de gènes afin de caractériser les gènes retenus pour l'inférence de notre modèle LiRECancer cells can exhibit abnormalities in the expression of certain genes that alter the normal functioning of cellular programs, causing them to proliferate uncontrollably. These cellular programs are made up of the expression of thousands of genes that activate and interact in a concerted fashion. These interactions can be represented as a gene regulatory network. The general objective of this thesis, which follows on from the work of Vallat et al (2021), is to model a cellular program using temporal gene expression data. The model constructed will make it possible to identify target genes whose reduced expression could reduce cell proliferation for therapeutic purposes. In the first chapter, we review existing gene network models in order to justify the choice of our model, which is detailed in the second chapter. This model (called the LiRE model) is a Gaussian parametric statistical model that allows us to take into account gene expression dynamics using parameters describing, among other things, the interactions between genes. The various theoretical properties of our model have enabled us to develop an iterative algorithm for inferring parameters, combining steps of penalized linear regressions lasso and regressions with positivity constraints and constraints on the sum of coefficients. In this chapter, we also carry out a numerical study of this model to investigate its performance on simulated data. In the third chapter, we describe methods for modeling and predicting the results of biological intervention experiments modifying the expression of certain genes, in order to predict the best target genes whose expression should be decreased in the cellular program to reduce cancer cell proliferation. We give theoretical results on different models including our LiRE model. In the final chapter, we detail our R package MultiRNAflow, which enabled us to perform statistical analyses of dynamic and complex gene expression data in order to characterize the genes selected for inference in our model LiRE
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Abbas, Manzar. "System-level health assessment of complex engineered processes". Diss., Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/37260.
Texto completoResumen
Condition-Based Maintenance (CBM) and Prognostics and Health Management (PHM) technologies aim at improving the availability, reliability, maintainability, and safety of systems through the development of fault diagnostic and failure prognostic algorithms. In complex engineering systems, such as aircraft, power plants, etc., the prognostic activities have been limited to the component-level, primarily due to the complexity of large-scale engineering systems. However, the output of these prognostic algorithms can be practically useful for the system managers, operators, or maintenance personnel, only if it helps them in making decisions, which are based on system-level parameters. Therefore, there is an emerging need to build health assessment methodologies at the system-level. This research employs techniques from the field of design-of-experiments to build response surface metamodels at the system-level that are built on the foundations provided by component-level damage models.
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Gomes, Charles. "Contribution de la planification expérimentale à la modélisation de phénomènes complexes en formulation". Thesis, Aix-Marseille, 2018. http://www.theses.fr/2018AIXM0735.
Texto completoResumen
Dans certains domaines de la formulation, comme la cosmétique, les phénomènes étudiés peuvent être très chaotiques avec des zones de rupture ou de non linéarité. Dans ce cas, le formulateur doit se poser de nombreuses questions avant de proposer la stratégie expérimentale optimale qui doit être adaptée au mieux à son problème. Pour de tels phénomènes, des plans d'expériences classiques, tels que les réseaux de Scheffé ou les plans D-optimaux, se révèlent insuffisants car les points expérimentaux ne couvrent pas uniformément l'espace expérimental. En effet, il est intéressant dans ces cas d'étude d'explorer l'ensemble du domaine expérimental et de répartir uniformément les points dans l'espace. Pour cela, les plans uniformes ou Space-Filling Designs (SFD), fréquemment utilisés dans le cas de variables orthogonales, mais très peu dans le cas des variables de mélange, sont particulièrement intéressants. L'objectif de cette thèse est d’adapter des algorithmes de construction de plans uniformes dans le cas de plans de mélanges, de proposer des règles simples pour aider au choix de la nature et du nombre de points du plan d'expériences de mélangeIn some domains of formulation, as cosmetics, the phenomena can be very chaotic with discontinuities or not linear zones. In the cosmetic field, the formulator has to propose the optimal experimental strategy which must be well adapted to the constraints imposed by the experimenters. For such phenomena, classical designs of experiments, such as Scheffé simplexes lattices or the D-optimal designs, are proving insufficient because the experimental points do not uniformly cover the experimental space. Indeed, it is essential in these studies to explore the whole experimental domain and to uniformly distribute points in the space. For that purpose, the Space-Filling Designs (SFD), frequently used in the case of orthogonal variables, but less in the case of the mixture variables, are particularly interesting. The objective of this thesis is to adapt the algorithms for construction of uniform designs in the case of mixture designs and to propose guidelines for the choice of the nature and the number of points of the experimental design
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Rensfelt, Agnes. "Viscoelastic Materials : Identification and Experiment Design". Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-111283.
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Santana, Aline Viviane Maia de. "Otimiza??o do processo de flota??o de emuls?o ?leo/?gua atrav?s do planejamento fatorial completo". Universidade Federal do Rio Grande do Norte, 2012. http://repositorio.ufrn.br:8080/jspui/handle/123456789/15837.
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Previous issue date: 2012-12-27Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior
In recent decades, the generation of solid and liquid waste has increased substantially due to increased industrial activity that is directly linked to economic growth. For that is the most efficient process, it is inevitable generation of such wastes. In the oil industry, a major waste generated in oil exploration is produced water, which due to its complex composition and the large amount generated, has become a challenge, given the restrictions imposed by environmental laws regarding their disposal, making if necessary create alternatives for reuse or treatment in order to reduce the content of contaminants and reduce the harmful effects to the environment. This water can be present in free form or emulsified with the oil, when in the form of an emulsion of oil-water type, it is necessary to use chemicals to promote the separation and flotation is the treatment method which has proved to be more efficient, for it can remove much of the emulsified oil when compared to other methods. In this context, the object of this work was to study the individual effects and interactions of some physicochemical parameters of operations, based on previous work to a flotation cell used in the separation of synthetic emulsion oil / water in order to optimize the efficiency of the separation process through of the 24 full factorial design with center point. The response variables to evaluate the separation efficiency was the percentage of color and turbidity removal. The independent variables were: concentration of de-emulsifying, oil content in water, salinity and pH, these being fixed, minimum and maximum limits. The analysis of variance for the equation of the empirical model, was statistically significant and useful for predictive purposes the separation efficiency of the floater with R2 > 90%. The results showed that the oil content in water and the interaction between the oil content in water and salinity, showed the highest values of the estimated effects among all the factors investigated, having great and positive influence on the separation efficiency. By analyzing the response surface was determined maximum removal efficiency above 90% for both measured for turbidity as a measure of color when in a saline medium (30 g/L), the high oil concentrations (306 ppm) using low concentrations of de-emulsifying (1,1 ppm) and at pH close to neutral
Nas ?ltimas d?cadas, a gera??o de res?duos s?lidos e l?quidos tem aumentado substancialmente devido ao aumento da atividade industrial que est? diretamente ligada ao crescimento econ?mico. Por mais eficiente que seja o processo, ? inevit?vel a gera??o desses res?duos. Na ind?stria petrol?fera, um dos principais res?duos gerado na explora??o do petr?leo ? a ?gua produzida, que devido ? sua composi??o complexa e ? grande quantidade gerada, tem se tornado um desafio, diante das restri??es impostas pela legisla??o ambiental quanto ao seu descarte, fazendo-se necess?rio criar alternativas de reuso ou tratamento com a finalidade de reduzir o teor de contaminantes e diminuir os efeitos nocivos ao meio ambiente. Essa ?gua pode estar presente sob a forma livre ou emulsionada com o ?leo, quando na forma de emuls?o do tipo ?leo/?gua, faz-se necess?rio ? utiliza??o de subst?ncias qu?micas para promover a separa??o, sendo a flota??o o m?todo de tratamento que vem se mostrando mais eficiente, pois consegue remover grande parte do ?leo emulsionado quando comparada a outros m?todos. Nesse contexto, o objetivo deste trabalho foi estudar os efeitos individuais e de intera??es de alguns par?metros f?sico-qu?micos operacionais, baseado em trabalhos anteriores, para uma c?lula de flota??o utilizada na separa??o de emuls?o sint?tica ?leo/?gua, visando otimizar a efici?ncia do processo de separa??o atrav?s um planejamento experimental do tipo fatorial completo 24 com ponto central. As vari?veis de resposta para avaliar a efici?ncia da separa??o foram percentagem de remo??o de cor e turbidez. As vari?veis independentes estudadas foram: concentra??o do desemulsificante, teor de ?leo em ?gua, salinidade e pH, sendo fixadas a estas, limites m?nimos e m?ximos. A an?lise da vari?ncia para a equa??o do modelo emp?rico mostrou-se estatisticamente significante e ?til para fins preditivos da efici?ncia de separa??o do flotador com R2 > 90%. Os resultados mostraram que o teor de ?leo em ?gua e a intera??o entre o teor de ?leo em ?gua e a salinidade, apresentaram os maiores valores dos efeitos estimados dentre o conjunto dos fatores investigados, tendo grande e positiva influ?ncia na efici?ncia de separa??o. Atrav?s da an?lise da superf?cie de resposta, foi determinada uma efici?ncia m?xima de remo??o acima de 90% tanto para medida de turbidez quanto para medida de cor quando em meio salino (30 g/L), a altas concentra??es de ?leo (306 ppm), utilizando concentra??es baixas do desemulsificante (1,1 ppm) e com pH pr?ximo do neutro
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Turgis, Fabien. "Amélioration de la fiabilité d'un système complexe - Application ferroviaire : accès voyageurs". Phd thesis, Université de Valenciennes et du Hainaut-Cambresis, 2013. http://tel.archives-ouvertes.fr/tel-00860890.
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Les grandes entreprises ferroviaires intègrent au niveau du matériel roulant une grande variété de systèmes complexes qui se doivent d'être fiables et ce, dès le démarrage du service commercial. Ce travail de thèse propose une méthodologie expérimentale pour l'amélioration de la robustesse d'un système prédominant, à savoir l'accès voyageurs. L'objectif est d'améliorer sa fiabilité intrinsèque dans un laps de temps raisonnable dans le cadre de projet industriel contraint par le temps. La méthodologie expérimentale proposée s'appuie sur la méthode des essais aggravés et accélérés de fiabilité, et se veut être optimisée grâce à l'utilisation de plans d'expériences D-optimaux. Après une analyse bibliographique, suivie d'une étude sur l'utilisation des plans d'expériences D-optimaux, ce travail expose les méthodes et moyens expérimentaux mis en place pour utiliser les plans d'expériences dans un contexte industriel. La dernière partie de cette thèse contient les résultats quantitatifs et qualitatifs issus des expérimentations réaliséessur le banc d'essais du système accès voyageurs développé par Bombardier.
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Diego, Creixenti Rosa. "Design, synthesis and study of coordination complexes with spin crossover or single-molecule magnet properties". Doctoral thesis, Universitat de Barcelona, 2022. http://hdl.handle.net/10803/673305.
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Spin crossover (SCO) complexes and single-molecule magnets (SMMs) are promising prototypes that can reach magnetic bistability within the molecular scale required for data storage. Despite the extensive library of versatile compounds exhibiting SCO and SMM behaviour, continuous growth in the knowledge of such molecular magnetic complexes is pursued to understand its fundamental insights. Here, we contribute on unveiling crucial aspects on their magnetic foundations.
Starting from the synthesis of 3-bpp (bpp: 2-(pyrazol-1-yl)-6-(1H-pyrazol-3- yl)pyridine) derivatives, diverse mononuclear compounds of Fe(II) were accessed. The magnetic study of these compounds offered fruitful opportunities to unveil specific insights related to the SCO (Chapters 2 to 4).
In chapter 2, we can drastically modulate the SCO temperature for a series of three Fe(II) derivatives of 1,3-bpp: [Fe(1,3-bpp)2](ClO4)2 (1), [Fe(met1,3-bpp)2](ClO4)2 (2), [Fe(dimet1,3-bpp)2] (ClO4)2 (3). The direct influence of the methyl substituents on the SCO temperature (with TSCO (3) > TSCO (1) > TSCO (2)), was observed through by magnetic studies in sold-state. In solution, the crystal packing is excluded as a contributor to their overall macroscopic properties, being the T1/2 tuned through ligand design.
In Chapter 3, we studied the metal composition effects on the SCO thermal transition of compound [Fe(met1,3-bpp)2](ClO4)2 (2). For such purpose, the isostructural [Zn(met1,3-bpp)2](ClO4)2 (4) complex and the series [Fe1-xZnx(Me-1,3bpp)2](ClO4)2 (5x; 0.1, 0.153, 0.219, 0.333, 0.412, 0.476, 0.559 and 0.636) were synthesized. The
structural study unveils the gradual evolution of the crystallographic parameters with the metal composition at three levels: at the local, at the level of intermolecular interactions and in terms of the crystal lattice parameters. We observed a decrease on the SCO temperature and an increase of the residual HS Fe (II) ascribed to the
negative chemical pressure induced by the Zn(II). We quenched the samples at 2K, observing that the relaxation temperature of the metastable state, T(TIESST), is unaffected by the composition.
In Chapter 4, an unprecedented heteroleptic compound, [FeL(bpp)](ClO4)2 (6), showing four markedly different magnetic responses at the same temperature range (300-340K) near room temperature is presented. The system undergoes a succession of irreversible phase transitions 6·ac → 6α → 6β → 6γ in the solid-state upon several thermal cycles. An intimate connection between the SCO and structural phase transitions (SPTs) through single-crystal X-ray diffraction (SCXRD) is described. Compound (7·ac) is presented as good candidate for similar study. We tried to elucidate some insights on the importance of the N-H interactions within complex 6 by using its methylated derivative. Nevertheless, it was not possible since homoleptic [FeL2](ClO4)2·2H2O (8), [Fe(Me2bbp)2](ClO4)2 (9) complexes and the [FeL(H2O)2(C3H6O)](ClO4)2 ·2C3H6O (10) were obtained.
The design of polytopic ligands containing pyrazolyl-pyridine moieties is discussed in chapter 5. Five new organic ligands (H2L3 to H2L7) were synthesized and fully characterized. A new promising synthetic route to access multitopic ligands, which allows to obtain satisfactorily ligand H2L8, is also proposed.
A triple-stranded helicate [Co2(H2L)3]4+ (11) containing Co(II), which often behaves as SMM, was synthesized (Chapter 6). The metal displays an adequate geometry between the trigonal prismatic (TP) and the trigonal antiprismatic (TAP) to study its small axial anisotropy through solution paramagnetic 1H NMR and solid-state magnetometry. The study of the [CoZn(H2L)3]4+ (13) helicate allows to discard the intramolecular magnetic interactions as a source of the low magnetic anisotropy.
Two new [Fe9] grid-like clusters composed of an unprecedented flat nanosheet with the formula [Fe9O4(OH)8] as an inorganic core are described in Chapter 7. Both polynuclear coordination complexes with the proposed molecular formula Fe9O4(OH)10(H2L2)6(H2O)4](BF4)5 (17) and [Fe9O4Cl6(OH)8(H2L2)6]4(Cl) (18)
display an interesting magnetic behaviour. Considering its first formation together with triple-stranded helicates with the general formula Fe(C2O4)3@[Fe2(H2L2)3] (14, 15 and 16), their obtaining and isolation is discussed.
In chapter 8, we describe the first attempt on identifying the dynamics of a broken symmetry states, [HS-LS] and [LS-HS], of a binuclear X@[Fe2(H2L)3]3+ (19 and 20) helicates on the millisecond timescale by using paramagnetic NMR spectroscopy. New synthetically addressed jellyfish-like compounds, ([X@Fe(H2L5)3]2)3+ (24 to
27) were obtained by using the appropriate ligand H2L5 with additional aromatic groups concerning the original ditopic H2L ligand. Such compounds are attractive for studying in solution.Los complejos de transición de espín (SCO) y los imanes moleculares (SMM) son prototipos prometedores que pueden alcanzar la biestabilidad magnética dentro de la escala molecular requerida para el almacenamiento de datos. A pesar de la extensa biblioteca de compuestos versátiles que exhiben estos comportamientos, actualmente, se siguen estudiando para comprender sus propiedades fundamentales. En esta tesis contribuimos en desvelar aspectos cruciales relacionadas con su fundamento magnético. A partir de la síntesis de derivados de 3-(bpp: 2-(pyrazol-1-yl)-6-(1H-pyrazol-3- yl)pyridine), se accedió a diversos compuestos mononucleares de Fe(II). El estudio magnético de estos compuestos ofrece una valiosa oportunidad para el análisis y comprensión de efectos específicos relacionados con el comportamiento de SCO en términos de: • Ajuste de la transición de SCO por diseño de ligando (capítulo 2) para la serie de complejos: [Fe(1,3-bpp)2](ClO4)2 (1), [Fe(met-1,3-bpp)2](ClO4)2 (2) y [Fe(dimet1,3-bpp)2] (ClO4)2 (3). • Estudio de los efectos cooperativos (capítulo 3) del complejo [Fe(met- 1,3bpp)2](ClO4)2 (2) usando los complejos isoestructurales [Zn(met1,3- bpp)2](ClO4)2 (4) y la serie de complejos [Fe1-xZnx(Me-1,3bpp)2](ClO4)2 (5x; 0.1, 0.153, 0.219, 0.333, 0.412, 0.476, 0.559 and 0.636). • Polimorfismo y estudio de la íntima relación entre los datos cristalográficos y magnéticos sobre una sucesión de transformaciones en estado sólido (Capítulo 4) del complejo [FeL(bpp)](ClO4)2 (6). El diseño de ligandos politópicos que contienen unidades pirazolil-piridina se analiza en el capítulo 5. Se sintetizaron y caracterizaron cinco nuevos ligandos orgánicos (H2L3-H2L7). También se propone una nueva ruta sintética prometedora para acceder a ligandos multitópicos, que permite obtener satisfactoriamente el ligando H2L8. A partir de estos ligandos se han sintetizado diversos tipos de compuestos supramoleculares con interesantes propiedades magnéticas: • [Co2(H2L)3]4+ (11) y [CoZn(H2L)3]4+ (13) para el estudio del comportamiento de SMM mediante 1H NMR paramagnético en solución (Capítulo 6). • Fe9O4(OH)10(H2L2)6(H2O)4](BF4)5 (17) y [Fe9O4Cl6(OH)8(H2L2)6]4(Cl) (18) con una estructura cuadriculada sin precedentes formada por el núcleo inorgánico, [Fe9O4(OH)8], sustentado por seis H2L2 ligandos (Capítulo 7). • Complejos binucleares de Fe(II), X@[Fe2(H2L)3]3+ (19-20) estudiados mediante el uso de espectroscopía de RMN paramagnética. Se presenta el primer intento en identificar la dinámica de sus estados de simetría-rota, [HS-LS] y [LS-HS]. Se obtuvieron nuevos compuestos dimerizados ([X@Fe(H2L5)3]2)3+ (24-27) atractivos para el estudió magnético en solución (Capítulo 8).
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PINTUS, ANNA. "Design, synthesis and characterisation of homoleptic and heteroleptic 1,2-dichalcogenolene platinum and gold complexes with potential ICT applications: an experimental and theoretical study". Doctoral thesis, Università degli Studi di Cagliari, 2011. http://hdl.handle.net/11584/265900.
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Fern, Lisa C. "A Cognitive Systems Engineering Approach to Developing Human Machine Interface Requirements for New Technologies". The Ohio State University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=osu1461248106.
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Andersson, David. "Multivariate design of molecular docking experiments : An investigation of protein-ligand interactions". Doctoral thesis, Umeå universitet, Kemiska institutionen, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-35736.
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To be able to make informed descicions regarding the research of new drug molecules (ligands), it is crucial to have access to information regarding the chemical interaction between the drug and its biological target (protein). Computer-based methods have a given role in drug research today and, by using methods such as molecular docking, it is possible to investigate the way in which ligands and proteins interact. Despite the acceleration in computer power experienced in the last decades many problems persist in modelling these complicated interactions. The main objective of this thesis was to investigate and improve molecular modelling methods aimed to estimate protein-ligand binding. In order to do so, we have utilised chemometric tools, e.g. design of experiments (DoE) and principal component analysis (PCA), in the field of molecular modelling. More specifically, molecular docking was investigated as a tool for reproduction of ligand poses in protein 3D structures and for virtual screening. Adjustable parameters in two docking software were varied using DoE and parameter settings were identified which lead to improved results. In an additional study, we explored the nature of ligand-binding cavities in proteins since they are important factors in protein-ligand interactions, especially in the prediction of the function of newly found proteins. We developed a strategy, comprising a new set of descriptors and PCA, to map proteins based on their cavity physicochemical properties. Finally, we applied our developed strategies to design a set of glycopeptides which were used to study autoimmune arthritis. A combination of docking and statistical molecular design, synthesis and biological evaluation led to new binders for two different class II MHC proteins and recognition by a panel of T-cell hybridomas. New and interesting SAR conclusions could be drawn and the results will serve as a basis for selection of peptides to include in in vivo studies.
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Medeiros, Indira Aritana Fernandes de. "Obten??o de ferrita de cobalto atrav?s de dois m?todos de s?ntese: m?todo de complexa??o combinando EDTA/Citrato e m?todo hidrot?rmico". Universidade Federal do Rio Grande do Norte, 2013. http://repositorio.ufrn.br:8080/jspui/handle/123456789/15848.
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Previous issue date: 2013-12-17Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior
In this work it was synthesized and characterized the cobalt ferrite (CoFe2O4) by two methods: complexation combining EDTA/Citrate and hydrothermal investigating the influence of the synthesis conditions on phase formation and on the crystallite size. The powders were mainly characterized by x-ray diffraction. In specific cases, it was also used scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), x-ray fluorescence (XRF) and isotherms of adsorption and desorption of nitrogen (BET method). The study of the crystallite size was based on the interpretation of x-ray diffractograms obtained and estimated by the method of Halder-Wagner-Scherrer and Langford. An experimental design was made in order to assist in quantifying the influence of synthesis conditions on the response variables. The synthesis parameters evaluated in this study were: pH of the reaction medium (8, 9 and 10), the calcination temperature (combined complexation method EDTA/Citrate 600?C, 800?C and 1000?C), synthesis temperature (hydrothermal method 120?C, 140?C and 160?C), calcination time (combined complexation method EDTA/Citrate - 2, 4 and 6 hours) and time of synthesis (hydrothermal method 6, 15 and 24 hours). By the hydrothermal method was possible to produce mesoporous powders with high purity, with an average crystallite size up to 7 nm, with a surface area of 113.44 m?/g in the form of pellets with irregular morphology. By using the method of combined complexation EDTA/Citrate, mesoporous powders were produced with greater purity, crystallite size up to 22nm and 27.95 m?/g of surface area in the form of pellets with a regular morphology of plaques. In the experimental design was found that the hydrothermal method to all the studied parameters (pH, temperature and time) have significant effect on the crystallite size, while to the combined complexation method EDTA/Citrate, only temperature and time were significant
Neste trabalho foi sintetizada e caracterizada a ferrita de cobalto (CoFe2O4) atrav?s dos m?todos complexa??o combinada EDTA/Citrato e hidrot?rmico, investigando a influ?ncia das condi??es de s?ntese na forma??o da fase e no tamanho m?dio de cristalito. Os p?s foram caracterizados principalmente por difra??o de raios-x. Em casos espec?ficos, tamb?m foi utilizado microscopia eletr?nica de varredura (MEV), espectroscopia de energia dispersiva (EDS), fluoresc?ncia de raios-x (FRX) e isotermas de adsor??o e dessor??o de nitrog?nio (M?todo BET). O estudo do tamanho de cristalito foi baseado na interpreta??o dos difratogramas de raios-x obtidos e estimado atrav?s do m?todo de Halder-Wagner-Langford (HWL) e de Scherrer. Um planejamento experimental foi realizado com a finalidade de auxiliar na quantifica??o da influ?ncia das condi??es de s?ntese nas vari?veis-resposta. Os par?metros de s?ntese avaliados neste trabalho foram: pH do meio reacional (8, 9 e 10), temperatura de calcina??o (m?todo de complexa??o combinando EDTA/Citrato 600?C, 800?C e 1000?C), temperatura de s?ntese (m?todo hidrot?rmico 120?C, 140?C e 160?C), tempo de calcina??o (m?todo de complexa??o combinando EDTA/Citrato 2, 4 e 6 hrs) e tempo de s?ntese (m?todo hidrot?rmico 6, 15 e 24 hrs). Pelo m?todo hidrot?rmico foi poss?vel produzir p?s mesoporosos com elevado grau de pureza, com tamanho m?dio de cristalito de at? 7nm, com ?rea superficial de 113,44m?/g e na forma de aglomerados com morfologia irregular. Ao se utilizar o m?todo de complexa??o combinando EDTA/Citrato foram produzidos p?s mesoporosos com maior pureza, cristalitos com at? 22nm de tamanho, 27,95m?/g de ?rea superficial e na forma de aglomerados com morfologia regular de placas. No planejamento experimental foi constatado que no caso do m?todo hidrot?rmico todos os par?metros estudados (pH, Temperatura e tempo) apresentam efeito significativo no tamanho de cristalito, enquanto que, para o m?todo de complexa??o combinando EDTA/Citrato, apenas a temperatura e o tempo foram significativos
2020-01-01
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Brown, Steven Richard. "A design of experiments approach for engineering carbon metabolism in the yeast Saccharomyces cerevisiae". Thesis, University of Exeter, 2016. http://hdl.handle.net/10871/26158.
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The proven ability to ferment Saccharomyces cerevisiae on a large scale presents an attractive target for producing chemicals and fuels from sustainable sources. Efficient and predominant carbon flux through to ethanol is a significant engineering issue in the development of this yeast as a multi-product cell chassis used in biorefineries. In order to evaluate diversion of carbon flux away from ethanol, combinatorial deletions were investigated in genes encoding the six isozymes of alcohol dehydrogenase (ADH), which catalyse the terminal step in ethanol production. The scarless, dominant and counter- selectable amdSYM gene deletion method was optimised for generation of a combinatorial ADH knockout library in an industrially relevant strain of S. cerevisiae. Current understanding of the individual ADH genes fails to fully evaluate genotype-by-genotype and genotype-by-environment interactions: rather, further research of such a complex biological process requires a multivariate mathematical modelling approach. Application of such an approach using the Design of Experiments (DoE) methodology is appraised here as essential for detailed empirical evaluation of complex systems. DoE provided empirical evidence that in S. cerevisiae: i) the ADH2 gene is not associated with producing ethanol under anaerobic culture conditions in combination with 25 g l-1 glucose substrate concentrations; ii) ADH4 is associated with increased ethanol production when the cell is confronted with a zinc-limited [1 μM] environment; and iii) ADH5 is linked with the production of ethanol, predominantly at pH 4.5. A successful metabolic engineering strategy is detailed which increases the product portfolio of S. cerevisiae, currently used for large-scale production of bioethanol. Heterologous expression of the cytochrome P450 fatty acid peroxygenase from Jeotgalicoccus sp., OleTJE, fused to the RhFRED reductase from Rhodococcus sp. NCIMB 978 converted free fatty acid precursors to C13, C15 and C17 alkenes (3.81 ng μl-1 total alkene concentration).
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Eatwell, Karen Anne. "Remediation of instability in Best Linear Unbiased Prediction". Thesis, University of Pretoria, 2013. http://hdl.handle.net/2263/40245.
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In most breeding programmes breeders use phenotypic data obtained in breeding trials
to rank the performance of the parents or progeny on pre-selected performance criteria.
Through this ranking the best candidates are identified and selected for breeding or
production purposes. Best Linear Unbiased Prediction (BLUP), is an efficient selection
method to use, combining information into a single index. Unbalanced or messy data is
frequently found in tree breeding trial data. Trial individuals are related and a degree of
correlation is expected between individuals over sites, which can lead to collinearity in
the data which may lead to instability in certain selection models. A high degree of
collinearity may cause problems and adversely affect the prediction of the breeding
values in a BLUP selection index. Simulation studies have highlighted that instability is
a concern and needs to be investigated in experimental data. The occurrence of
instability, relating to collinearity, in BLUP of tree breeding data and possible methods
to deal with it were investigated in this study. Case study data from 39 forestry
breeding trials (three generations) of Eucalyptus grandis and 20 trials of Pinus patula
(two generations) were used. A series of BLUP predictions (rankings) using three
selection traits and 10 economic weighting sets were made. Backward and forward
prediction models with three different matrix inversion techniques (singular value
decomposition, Gaussian elimination - partial and full pivoting) and an adapted ridge
regression technique were used in calculating BLUP indices. A Delphi and Clipper
version of the same BLUP programme which run with different computational numerical precision were used and compared. Predicted breeding values (forward
prediction) were determined in the F1 and F2 E. grandis trials and F1 P. patula trials and
realised breeding performance (backward prediction) was determined in the F2 and F3 E.
grandis trials and F2 P. patula trials. The accuracy (correlation between the predicted
breeding values and realised breeding performance) was estimated in order to assess the
efficiency of the predictions and evaluate the different matrix inversion methods. The
magnitude of the accuracy (correlations) was found to mostly be of acceptable
magnitude when compared to the heritability of the compound weighted trait in the F1F2
E. grandis scenarios. Realised genetic gains were also calculated for each method used.
Instability was observed in both E. grandis and P. patula breeding data in the study, and
this may cause a significant loss in realised genetic gains. Instability can be identified by examining the matrix calculated from the product of the phenotypic covariance
matrix with its inverse, for deviations from the expected identity pattern. Results of this
study indicate that it may not always be optimal to use a higher numerical precision
programme when there is collinearity in the data and instability in the matrix
calculations. In some cases, where there is a large amount of collinearity, the use of a
higher precision programme for BLUP calculations can significantly increase or
decrease the accuracy of the rankings. The different matrix inversion techniques
particularly SVD and adapted ridge regression did not perform much better than the full
pivoting technique. The study found that it is beneficial to use the full pivoting
Gaussian elimination matrix inversion technique in preference to the partial pivoting
Gaussian elimination matrix inversion technique for both high and lower numerical
precision programmes.Thesis (PhD)--University of Pretoria, 2013.
gm2014
Genetics
unrestricted
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Fujdiak, Radek. "Analýza a optimalizace datové komunikace pro telemetrické systémy v energetice". Doctoral thesis, Vysoké učení technické v Brně. Fakulta elektrotechniky a komunikačních technologií, 2017. http://www.nusl.cz/ntk/nusl-358408.
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Telemetry system, Optimisation, Sensoric networks, Smart Grid, Internet of Things, Sensors, Information security, Cryptography, Cryptography algorithms, Cryptosystem, Confidentiality, Integrity, Authentication, Data freshness, Non-Repudiation.
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Nabifar, Afsaneh. "Bayesian Experimental Design Framework Applied to Complex Polymerization Processes". Thesis, 2012. http://hdl.handle.net/10012/6814.
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The Bayesian design approach is an experimental design technique which has the same objectives as standard experimental (full or fractional factorial) designs but with significant practical benefits over standard design methods. The most important advantage of the Bayesian design approach is that it incorporates prior knowledge about the process into the design to suggest a set of future experiments in an optimal, sequential and iterative fashion. Since for many complex polymerizations prior information is available, either in the form of experimental data or mathematical models, use of a Bayesian design methodology could be highly beneficial. Hence, exploiting this technique could hopefully lead to optimal performance in fewer trials, thus saving time and money.
In this thesis, the basic steps and capabilities/benefits of the Bayesian design approach will be illustrated. To demonstrate the significant benefits of the Bayesian design approach and its superiority to the currently practised (standard) design of experiments, case studies drawn from representative complex polymerization processes, covering both batch and continuous processes, are presented. These include examples from nitroxide-mediated radical polymerization of styrene (bulk homopolymerization in the batch mode), continuous production of nitrile rubber in a train of CSTRs (emulsion copolymerization in the continuous mode), and cross-linking nitroxide-mediated radical copolymerization of styrene and divinyl benzene (bulk copolymerization in the batch mode, with cross-linking). All these case studies address important, yet practical, issues in not only the study of polymerization kinetics but also, in general, in process engineering and improvement. Since the Bayesian design technique is perfectly general, it can be potentially applied to other polymerization variants or any other chemical engineering process in general.
Some of the advantages of the Bayesian methodology highlighted through its application to complex polymerization scenarios are: improvements with respect to information content retrieved from process data, relative ease in changing factor levels mid-way through the experimentation, flexibility with factor ranges, overall “cost”-effectiveness (time and effort/resources) with respect to the number of experiments, and flexibility with respect to source and quality of prior knowledge (screening experiments versus models and/or combinations). The most important novelty of the Bayesian approach is the simplicity and the natural way with which it follows the logic of the sequential model building paradigm, taking full advantage of the researcher’s expertise and information (knowledge about the process or product) prior to the design, and invoking enhanced information content measures (the Fisher Information matrix is maximized, which corresponds to minimizing the variances and reducing the 95% joint confidence regions, hence improving the precision of the parameter estimates).
In addition, the Bayesian analysis is amenable to a series of statistical diagnostic tests that one can carry out in parallel. These diagnostic tests serve to quantify the relative importance of the parameters (intimately related to the significance of the estimated factor effects) and their interactions, as well as the quality of prior knowledge (in other words, the adequacy of the model or the expert’s opinions used to generate the prior information, as the case might be).
In all the case studies described in this thesis, the general benefits of the Bayesian design were as described above. More specifically, with respect to the most complex of the examples, namely, the cross-linking nitroxide-mediated radical polymerization (NMRP) of styrene and divinyl benzene, the investigations after designing experiments through the Bayesian approach led to even more interesting detailed kinetic and polymer characterization studies, which cover the second part of this thesis. This detailed synthesis, characterization and modeling effort, trigged by the Bayesian approach, set out to investigate whether the cross-linked polymer network synthesized under controlled radical polymerization (CRP) conditions had a more homogeneous structure compared to the network produced by regular free radical polymerization (FRP). In preparation for the identification of network homogeneity indicators based on polymer properties, cross-linking kinetics of nitroxide-mediated radical polymerization of styrene (STY) in the presence of a small amount of divinyl benzene (DVB; as the cross-linker) and N-tert-butyl-N-(2-methyl)-1-phenylpropyl)-O-(1-phenylethyl) hydroxylamine (I-TIPNO; as the unimolecular initiator) was investigated in detail and the results were contrasted with regular FRP of STY/DVB and homopolymerization of STY in the presence of I-TIPNO, as reference systems. The effect of [DVB], [I-TIPNO] and [DVB]/ [I-TIPNO] were investigated on rate, molecular weights, gel content and swelling index. In parallel to our experimental investigations, a detailed mathematical model was developed and validated with the respective experimental data. Not only did model predictions follow the general experimental trends very well but also were in good agreement with experimental observations. Pursuing our investigations for a more reliable indicator for network homogeneity, corresponding branched and cross-linked polymers were characterized. Thermo-mechanical analysis was used as an attempt to investigate the difference between polymer networks synthesized through FRP and NMRP. Results from both Differential Scanning Calorimetry (DSC) and Dynamic Mechanical Analysis (DMA) showed that at the same cross-link density and conversion level, polymer networks produced by FRP and NMRP exhibit indeed comparable structures.
Overall, it was notable that a wealth of process information was generated by such a practical experimental design technique, and with minimal experimental effort compared to previous (undesigned) efforts (and associated, often not well founded, claims) in the literature!
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Surisetty, Kartik. "Non-linear reparameterization of complex models with applications to a microalgal heterotrophic fed-batch bioreactor". Master's thesis, 2009. http://hdl.handle.net/10048/836.
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Thesis (M. Sc.)--University of Alberta, 2010.Title from pdf file main screen (viewed on Jan. 22, 2010). A thesis submitted to the Faculty of Graduate Studies and Research in partial fulfillment of the requirements for the degree of Master of Science in Process Control, Department of Chemical and Materials Engineering, University of Alberta. Includes bibliographical references.
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Latif, Abu Hena M. Mahbub-ul. "Efficiency and Robustness Issues in Complex Statistical Designs for Two-Color Microarray Experiments". Doctoral thesis, 2005. http://hdl.handle.net/11858/00-1735-0000-0006-B400-8.
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O'Brien, Sophie. "Estimating Prevalence from Complex Surveys". 2014. https://scholarworks.umass.edu/masters_theses_2/105.
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Massachusetts passed legislation in the fall of 2012 to allow the construction of three casinos and a slot parlor in the state. The prevalence of problem gambling in the state and in areas where casinos will be constructed is of particular interest. The goal is to evaluate the change in prevalence after construction of the casinos, using a multi-mode address based sample survey. The objective of this thesis is to evaluate and describe ways of using statistical inference to estimates prevalence rates in finite populations. Four methods were considered in an attempt to evaluate the prevalence of problem gambling in the context of the gambling study. These methods were evaluated unconditionally and conditionally, controlling for gender, using mean square error (MSE) as a measure of accuracy. The simple mean, the post-stratified mean, the best linear unbiased predictor (BLUP), and the empirical best linear unbiased predictor (EBLUP) were considered in three examples.
Conditional analyses of a population with N=1,000 and a crude problem gambling rate of 1.5, samples of n=200 led to the simple mean and the post-stratified mean to perform better in certain situations, as measured by their low MSE values. When there are less females than expected in a sample, the post-stratified mean produces a lower mean MSE over the 10,000 simulations. When there are more females than expected in a sample, the simple mean produces a lower mean MSE over the 10,000 simulations. Conditional analysis provided more appropriate results than unconditional analysis.
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Skyhar, Candy. "Viewing learning as complex participation in a community of practice characterized by mathematical inquiry". 2009. http://hdl.handle.net/1993/3834.
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Using elements of design experiment research and autoethnography, this action research project investigated how viewing learning as complex participation in a community of practice characterized by mathematical inquiry impacted my teaching practice in a grade 10 Applied Mathematics class in a rural Manitoba high school. This report of the research project describes and analyzes both my attempts to change my teaching practice by drawing on theories of learning mathematics as complex participation in a community of practice and the changes that resulted from these attempts. The analysis focuses on the characteristics of a community of practice characterized by mathematical inquiry, how I attempted to foster such a community, what challenges I faced when I changed my teaching practice in this way, and how insights from this practitioner research project can inform the teaching of mathematics as well as theorizing about the learning of mathematics.
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"Locally Optimal Experimental Designs for Mixed Responses Models". Doctoral diss., 2020. http://hdl.handle.net/2286/R.I.57009.
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abstract: Bivariate responses that comprise mixtures of binary and continuous variables are common in medical, engineering, and other scientific fields. There exist many works concerning the analysis of such mixed data. However, the research on optimal designs for this type of experiments is still scarce. The joint mixed responses model that is considered here involves a mixture of ordinary linear models for the continuous response and a generalized linear model for the binary response. Using the complete class approach, tighter upper bounds on the number of support points required for finding locally optimal designs are derived for the mixed responses models studied in this work.
In the first part of this dissertation, a theoretical result was developed to facilitate the search of locally symmetric optimal designs for mixed responses models with one continuous covariate. Then, the study was extended to mixed responses models that include group effects. Two types of mixed responses models with group effects were investigated. The first type includes models having no common parameters across subject group, and the second type of models allows some common parameters (e.g., a common slope) across groups. In addition to complete class results, an efficient algorithm (PSO-FM) was proposed to search for the A- and D-optimal designs. Finally, the first-order mixed responses model is extended to a type of a quadratic mixed responses model with a quadratic polynomial predictor placed in its linear model.Dissertation/Thesis
Doctoral Dissertation Statistics 2020
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"Optimal Experimental Designs for Mixed Categorical and Continuous Responses". Doctoral diss., 2017. http://hdl.handle.net/2286/R.I.45584.
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abstract: This study concerns optimal designs for experiments where responses consist of both binary and continuous variables. Many experiments in engineering, medical studies, and other fields have such mixed responses. Although in recent decades several statistical methods have been developed for jointly modeling both types of response variables, an effective way to design such experiments remains unclear. To address this void, some useful results are developed to guide the selection of optimal experimental designs in such studies. The results are mainly built upon a powerful tool called the complete class approach and a nonlinear optimization algorithm. The complete class approach was originally developed for a univariate response, but it is extended to the case of bivariate responses of mixed variable types. Consequently, the number of candidate designs are significantly reduced. An optimization algorithm is then applied to efficiently search the small class of candidate designs for the D- and A-optimal designs. Furthermore, the optimality of the obtained designs is verified by the general equivalence theorem. In the first part of the study, the focus is on a simple, first-order model. The study is expanded to a model with a quadratic polynomial predictor. The obtained designs can help to render a precise statistical inference in practice or serve as a benchmark for evaluating the quality of other designs.Dissertation/Thesis
Doctoral Dissertation Statistics 2017
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Valente, Paulo Francisco Constantino. "Data-driven quality by design for complex generic drug products". Master's thesis, 2019. http://hdl.handle.net/10316/88014.
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Dissertação de Mestrado Integrado em Engenharia Biomédica apresentada à Faculdade de Ciências e TecnologiaA indústria farmacêutica é uma das atividades mais inovadoras e regulamentadas, sendo a distribuição dos componentes terapêuticos no corpo humano, com a qualidade desejada, um dos grandes focos da investigação nesta área. Para garantir que a qualidade final dos medicamentos seja uma preocupação em todas as etapas do seu desenvolvimento, as entidades reguladoras têm incentivado as empresas a adotarem princípios de qualidade pelo design, o que promove mais conhecimento sobre o processo e permite reduzir os recursos necessários, o que, em última instância, torna os cuidados de saúde mais acessíveis para todos. Neste trabalho, são analisados dados experimentais do processo de fabrico de um medicamento genérico complexo, a ser atualmente desenvolvido pela Bluepharma - Indústria Farmacêutica. Estes produtos são conhecidos por implicarem um esforço adicional, pois o seu desenvolvimento envolve tarefas mais complicadas do que os medicamentos convencionais. Além disso, neste problema, pretende-se que seis respostas diferentes, discretas e contínuas, sejam otimizadas simultaneamente. Um novo método para identificar efeitos ativos em experiências de triagem é proposto, envolvendo o uso de regressão passo-a-passo com a implementação de hereditariedade de efeitos, modelos lineares generalizados e validação através do critério de informação de Akaike corrigido. Esta abordagem é mais simples do que as sugeridas na literatura com objectivos semelhantes e apresenta resultados muito melhores do que as técnicas padrão utilizadas normalmente na indústria farmacêutica. Além disso, alguns outros procedimentos são realizados para extrair informações importantes dos dados disponíveis, como o estudo dos melhores níveis de cada fator para cada resposta, otimização de várias respostas simultaneamente, análise dos fatores não controlados e a criação de modelos preditivos. A combinação de todos estes métodos permite uma maior compreensão do processo de desenvolvimento e fornece novas técnicas auxiliares, ajudando a atingir as caraterísticas pretendidas do produto muito mais eficientemente.
The pharmaceutical industry is one of the most innovative and regulated activities, and the delivery of the therapeutic components with the desired quality is one of the biggest concerns in pharma R\&D. In order to ensure that the final quality of the drug products is a focus in all stages of the development, the regulatory agencies have encouraged the companies to adopt quality by design principles, which promotes more knowledge about the process and allows to reduce the required resources, and ultimately to make the healthcare more affordable for everyone. In this work, it is analyzed the experimental data of the production process of a complex generic drug, being currently developed by Bluepharma - Indústria Farmacêutica. These products are known for implying an additional effort as their development comprises harder tasks compared to conventional drugs. Besides, in this problem, six different responses, both discrete and continuous ones, are expected to be simultaneously optimized. A new method to identify active effects in screening experiments is proposed, involving the use of stepwise regression with the enforcement of effects heredity, generalized linear models and corrected Akaike information criterion validation. This approach is simpler than the same-purpose ones suggested in the literature and it was found to perform much better than the standard techniques executed usually in the pharmaceutical industry.Besides, some other procedures are considered to retrieve important information from the available data, such as the study of the best levels of each factor for each response, optimization of multiple responses simultaneously, analysis of non-controlled factors, and creation of predictive models. The combination of all these methods provides a better understanding of the development process and make available new auxiliary techniques, aiding to achieve the targets much more efficiently.
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Chu, Yunfei. "Parameter Estimation of Complex Systems from Sparse and Noisy Data". 2010. http://hdl.handle.net/1969.1/ETD-TAMU-2010-12-8691.
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Mathematical modeling is a key component of various disciplines in science and
engineering. A mathematical model which represents important behavior of a real
system can be used as a substitute for the real process for many analysis and synthesis
tasks. The performance of model based techniques, e.g. system analysis, computer
simulation, controller design, sensor development, state filtering, product monitoring,
and process optimization, is highly dependent on the quality of the model used.
Therefore, it is very important to be able to develop an accurate model from available
experimental data.
Parameter estimation is usually formulated as an optimization problem where the
parameter estimate is computed by minimizing the discrepancy between the model
prediction and the experimental data. If a simple model and a large amount of data are
available then the estimation problem is frequently well-posed and a small error in data
fitting automatically results in an accurate model. However, this is not always the case.
If the model is complex and only sparse and noisy data are available, then the estimation
problem is often ill-conditioned and good data fitting does not ensure accurate model
predictions. Many challenges that can often be neglected for estimation involving simple
models need to be carefully considered for estimation problems involving complex
models.
To obtain a reliable and accurate estimate from sparse and noisy data, a set of
techniques is developed by addressing the challenges encountered in estimation of
complex models, including (1) model analysis and simplification which identifies the important sources of uncertainty and reduces the model complexity; (2) experimental
design for collecting information-rich data by setting optimal experimental conditions;
(3) regularization of estimation problem which solves the ill-conditioned large-scale
optimization problem by reducing the number of parameters; (4) nonlinear estimation
and filtering which fits the data by various estimation and filtering algorithms; (5) model
verification by applying statistical hypothesis test to the prediction error.
The developed methods are applied to different types of models ranging from models
found in the process industries to biochemical networks, some of which are described by
ordinary differential equations with dozens of state variables and more than a hundred
parameters.
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Barbosa, Flávia Vieira. "Convection from multiple jets over a complex moving surface". Doctoral thesis, 2021. http://hdl.handle.net/1822/75928.
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Programa Doutoral em Líderes para Indústrias TecnológicasOs jatos múltiplos de ar são usados como processo de convecção forçada em diversas aplicações de engenharia, uma vez que garantem elevadas taxas de transferência de calor. Porém, a complexidade da física envolvida no impacto dos jatos sobre a superfície alvo em espaços confinados torna esta área de investigação desafiante. Em algumas indústrias, a complexidade do aquecimento e/ou arrefecimento aumenta com o uso de superfícies irregulares e em movimento, tal como no processo de soldadura por refluxo. Por forma a contribuir para a sua melhoria em ambiente industrial, este trabalho tem como objetivo o estudo experimental e numérico do impacto de jatos de ar sobre superfícies complexas em movimento. Uma instalação experimental foi desenvolvida para a medição da velocidade do escoamento usando um sistema 2D-PIV, e a transferência de calor sobre a superfície alvo é medida por um sensor de fluxo. Estas técnicas experimentais permitem a caracterização da dinâmica do escoamento de um e múltiplos jatos. Os resultados provam que a técnica PIV captura com rigor as estruturas complexas do escoamento, geradas em toda a zona de medição, para diferentes números de Reynolds. Para além disso, modelos numéricos foram desenvolvidos usando o software comercial ANSYS FLUENT para a simulação de jatos em diferentes regimes de escoamento, assim como uma ferramenta própria desenvolvida em MATLAB para a análise do escoamento de um jato laminar. A comparação com dados experimentais mostra que o FLUENT prevê com rigor as diferentes regiões do jato, as interações entre jatos, bem como a transferência de calor, sem comprometer a eficiência computacional, ao passo que a ferramenta MATLAB consegue prever os vórtices gerados em todo o domínio. De modo a otimizar o trabalho experimental, os ensaios são definidos usando um planeamento de experiências baseado no método de Taguchi. Este método mostra que o processo de convecção por jatos múltiplos é otimizado para elevados números de Reynolds, um espaçamento entre jatos e uma distância entre a placa de jatos e a superfície alvo igual a 3 e 2 vezes o diâmetro do jato, respetivamente. Por outro lado, os resultados mostram um aumento da transferência de calor em 25% na vizinhança do degrau localizado sobre a superfície, devido ao aumento da turbulência do fluído comparativamente com a superfície plana. Finalmente, os resultados experimentais e numéricos apresentam um aumento da taxa de transferência de calor com o movimento da placa, mesmo quando são aplicadas baixas velocidades. Correlações para a determinação do número de Nusselt médio são propostas para superfícies estáticas e dinâmicas, estando de acordo com a literatura.
Multiple air jet impingement is a complex heat transfer process widely used in several engineering applications since it allows high heat transfer rates. However, the complexity of the physics under multiple jets impinging a target surface in a confined space makes this research field highly challenging. In some industrial processes, the complexity of the cooling and/or heating is increased by non-flat and moving surfaces, which is the case of the reflow soldering process. To provide relevant insights for industries that apply multiple jet impingement in their processes, this work focuses on the experimental and numerical study of air jets impinging a complex moving surface. A purpose-built test facility has been commissioned to measure the flow field velocity using a 2D-PIV system, while the heat transfer over the target plate is collected using a heat flux sensor. These experimental techniques are used to characterize the jet flow dynamics of single and multiple air jets. The results demonstrate that the PIV is able to capture the complex flow structure generated all over the measurement region, for different Reynolds numbers. Moreover, numerical models were developed using the commercial software ANSYS FLUENT to simulate jets lying in all flow regimes, and an in-house MATLAB code to analyze a laminar single jet impingement. Comparisons with experimental data show that FLUENT predicts with accuracy the jet flow regions, jets interactions, and heat transfer, at low computational costs, while the MATLAB code is able to capture the large and small scales induced over the domain. To optimize the experimental work, the tests are defined using a Design of Experiments based on Taguchi’s method. This study demonstrated that the multiple jet impingement process is optimized for high Reynolds numbers, a jet-to-jet spacing, and a nozzle-to-plate distance equal to 3 and 2 times the jet diameter, respectively. Furthermore, results show that the heat transfer increases 25 % in the vicinity of the step surface due to the increased flow turbulence induced by the step compared with a flat plate. Finally, both numerical and experimental results highlight an increase of the heat transfer rate with the plate motion, even for low target surface velocities. Correlations for the average Nusselt number are proposed for both static and moving plates and are in good agreement with the literature.
Fundação para a Ciência e a Tecnologia (FCT)
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Monteiro, Sofia da Silva Santos Rebocho. "Air Stripping Process for Organic Solvent Removal Pharmaceutical Process Unit Development". Master's thesis, 2018. http://hdl.handle.net/10362/38338.
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Oncological protein-drug complex is being developed in TEVA, Haarlem, as well as the encompassing manufacture process engineering buildup. Due to poor solubility of the studied active pharmaceutical ingredient, organic solvent is used during compounding stage and needs to be sub sequentially removed. Its long removal duration impacts key process parameters such as nano-suspension stability and formation of undesired crystals.
The overall purpose of this study was to determine the feasibility of implementing an air stripping process unit in the existing line of production which would be a breakthrough in the current process by accelerating the solvent removal. The column was tested in pilot plant scale in order to collect and analyze experimental data to determine column’s operational parameters and hydrodynamic properties as well as its efficiency and overall process time reduction by air stripping unit introduction.
Presence of protein and nano-particles was proved to have delaying effect on solvent mass transfer rate due to increased interface resistance and diffusional limitation due to nano-suspension heterogeneous model. The introduction of the column experimentally showed significant improvement in terms of overall evaporation reduction time; from 30 to about 5 hours, depending on the operating parameters and the set-up. The column was additionally designed to fit the model and could reach a theoretical value of 2 hours of stripping for a 500L solution at a maximum of 4 L/min and 30°C to avoid foam and protein denaturation respectively. The air stripping process did not de-stabilize the nano-suspension, showing constant particle size and polydispersity index.
The optimistic collected results validate the advantages of air stripping column implementation in the complex drug manufacture and suggest future work and research with column can be sustained.