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81	A Multilinear (Tensor) Algebraic Framework for Computer Graphics, Computer Vision and Machine Learning Vasilescu, M. Alex O. 09 June 2014 (has links) This thesis introduces a multilinear algebraic framework for computer graphics, computer vision, and machine learning, particularly for the fundamental purposes of image synthesis, analysis, and recognition. Natural images result from the multifactor interaction between the imaging process, the scene illumination, and the scene geometry. We assert that a principled mathematical approach to disentangling and explicitly representing these causal factors, which are essential to image formation, is through numerical multilinear algebra, the algebra of higher-order tensors. Our new image modeling framework is based on(i) a multilinear generalization of principal components analysis (PCA), (ii) a novel multilinear generalization of independent components analysis (ICA), and (iii) a multilinear projection for use in recognition that maps images to the multiple causal factor spaces associated with their formation. Multilinear PCA employs a tensor extension of the conventional matrix singular value decomposition (SVD), known as the M-mode SVD, while our multilinear ICA method involves an analogous M-mode ICA algorithm. As applications of our tensor framework, we tackle important problems in computer graphics, computer vision, and pattern recognition; in particular, (i) image-based rendering, specifically introducing the multilinear synthesis of images of textured surfaces under varying view and illumination conditions, a new technique that we call ``TensorTextures'', as well as (ii) the multilinear analysis and recognition of facial images under variable face shape, view, and illumination conditions, a new technique that we call ``TensorFaces''. In developing these applications, we introduce a multilinear image-based rendering algorithm and a multilinear appearance-based recognition algorithm. As a final, non-image-based application of our framework, we consider the analysis, synthesis and recognition of human motion data using multilinear methods, introducing a new technique that we call ``Human Motion Signatures''. multilinear algebra tensor algebra computer vision computer graphics machine learning principal component analysis (PCA) independent component analysis (ICA/BSS) kernel component analysis (KPCA/KICA) local linear embedding multifactor LLE M-mode SVD M-mode PCA M-mode ICA multilinear projection m-mode pseudo-inverse tensor m-mode identity tensor m-mode product genearlization texture synthesis face recognition human motion signatures 0984 0800 0805 0463
82	A Multilinear (Tensor) Algebraic Framework for Computer Graphics, Computer Vision and Machine Learning Vasilescu, M. Alex O. 09 June 2014 (has links) This thesis introduces a multilinear algebraic framework for computer graphics, computer vision, and machine learning, particularly for the fundamental purposes of image synthesis, analysis, and recognition. Natural images result from the multifactor interaction between the imaging process, the scene illumination, and the scene geometry. We assert that a principled mathematical approach to disentangling and explicitly representing these causal factors, which are essential to image formation, is through numerical multilinear algebra, the algebra of higher-order tensors. Our new image modeling framework is based on(i) a multilinear generalization of principal components analysis (PCA), (ii) a novel multilinear generalization of independent components analysis (ICA), and (iii) a multilinear projection for use in recognition that maps images to the multiple causal factor spaces associated with their formation. Multilinear PCA employs a tensor extension of the conventional matrix singular value decomposition (SVD), known as the M-mode SVD, while our multilinear ICA method involves an analogous M-mode ICA algorithm. As applications of our tensor framework, we tackle important problems in computer graphics, computer vision, and pattern recognition; in particular, (i) image-based rendering, specifically introducing the multilinear synthesis of images of textured surfaces under varying view and illumination conditions, a new technique that we call ``TensorTextures'', as well as (ii) the multilinear analysis and recognition of facial images under variable face shape, view, and illumination conditions, a new technique that we call ``TensorFaces''. In developing these applications, we introduce a multilinear image-based rendering algorithm and a multilinear appearance-based recognition algorithm. As a final, non-image-based application of our framework, we consider the analysis, synthesis and recognition of human motion data using multilinear methods, introducing a new technique that we call ``Human Motion Signatures''. multilinear algebra tensor algebra computer vision computer graphics machine learning principal component analysis (PCA) independent component analysis (ICA/BSS) kernel component analysis (KPCA/KICA) local linear embedding multifactor LLE M-mode SVD M-mode PCA M-mode ICA multilinear projection m-mode pseudo-inverse tensor m-mode identity tensor m-mode product genearlization texture synthesis face recognition human motion signatures 0984 0800 0805 0463
83	Phytochemical investigation of Acronychia species using NMR and LC-MS based dereplication and metabolomics approaches / Etude phytochimique d’espèces du genre Acronychia en utilisant des approches de déréplication et métabolomique basées sur des techniques RMN et SM Kouloura, Eirini 28 November 2014 (has links) Les plantes médicinales constituent une source inexhaustible de composés (des produits naturels - PN) utilisé en médecine pour la prévention et le traitement de diverses maladies. L'introduction de nouvelles technologies et méthodes dans le domaine de la chimie des produits naturels a permis le développement de méthodes ‘high throughput’ pour la détermination de la composition chimique des extraits de plantes, l'évaluation de leurs propriétés et l'exploration de leur potentiel en tant que candidats médicaments. Dernièrement, la métabolomique, une approche intégrée incorporant les avantages des technologies d'analyse moderne et la puissance de la bioinformatique s’est révélé un outil efficace dans la biologie des systèmes. En particulier, l'application de la métabolomique pour la découverte de nouveaux composés bioactifs constitue un domaine émergent dans la chimie des produits naturels. Dans ce contexte, le genre Acronychia de la famille des Rutaceae a été choisi sur la base de son usage en médecine traditionnelle pour ses propriétés antimicrobienne, antipyrétique, antispasmodique et anti-inflammatoire. Nombre de méthodes chromatographiques modernes, spectrométriques et spectroscopiques sont utilisées pour l'exploration de leur contenu en métabolites suivant trois axes principaux constituant les trois chapitres de cette thèse. En bref, le premier chapitre décrit l’étude phytochimique d’Acronychia pedunculata, l’identification des métabolites secondaires contenus dans cette espèce et l'évaluation de leurs propriétés biologiques. Le deuxième chapitre vise au développement de méthodes analytiques pour l'identification des dimères d’acétophénones (marqueurs chimiotaxonomiques du genre) et aux stratégies utilisées pour la déréplication de ces différents extraits et la caractérisation chimique des composés par UHPLC-HRMSn. Le troisième chapitre se concentre sur l'application de méthodologies métabolomique (RMN et LC-MS) pour l'analyse comparative (entre les différentes espèces, origines, organes), pour des études chimiotaxonomiques (entre les espèces) et pour la corrélation des composés contenus avec une activité pharmacologique. / Medicinal plants constitute an unfailing source of compounds (natural products – NPs) utilised in medicine for the prevention and treatment of various deceases. The introduction of new technologies and methods in the field of natural products chemistry enabled the development of high throughput methodologies for the chemical composition determination of plant extracts, evaluation of their properties and the exploration of their potentials as drug candidates. Lately, metabolomics, an integrated approach incorporating the advantages of modern analytical technologies and the power of bioinformatics has been proven an efficient tool in systems biology. In particular, the application of metabolomics for the discovery of new bioactive compounds constitutes an emerging field in natural products chemistry. In this context, Acronychia genus of Rutaceae family was selected based on its well-known traditional use as antimicrobial, antipyretic, antispasmodic and anti-inflammatory therapeutic agent. Modern chromatographic, spectrometric and spectroscopic methods were utilised for the exploration of their metabolite content following three basic axes constituting the three chapters of this thesis. Briefly, the first chapter describes the phytochemical investigation of Acronychia pedunculata, the identification of secondary metabolites contained in this species and evaluation of their biological properties. The second chapter refers to the development of analytical methods for the identification of acetophenones (chemotaxonomic markers of the genus) and to the dereplication strategies for the chemical characterisation of extracts by UHPLC-HRMSn. The third chapter focuses on the application of metabolomic methodologies (LC-MS & NMR) for comparative analysis (between different species, origins, organs), chemotaxonomic studies (between species) and compound-activity correlations. Produits naturels Acronychia Rutaceae Acétophénones de type Acronychia Dimères de phloroglucinol Rotamères Enantiomères Diastereomères Chromatographie supercritique (SFC) Activité antibactérienne Cytotoxicité Activité anti-inflammatoire Ionisation par électrospray (ESI) Orbitrap Métabolomique Carbon-13 NMR UPLC-ESI(±)-HRMS/MS Analyse en composantes principales (ACP) Sparse PLS (sPLS) Natural products Acronychia Rutaceae Acronychia-type acetophenones Phloroglucinol dimers Rotamers Enantiomers Diastereomers Supercritical fluid chromatography (SFC) Antibacterial activity Cytotoxicity Anti-inflammatory activity Activity, electrospray ionization (ESI) Multistage mass spectrometry Orbitrap Metabolomics Carbon-13 NMR UPLC-ESI(±)-HRMS/MS Principal component analysis (PCA) Partial least squares regression (PLS-r) Orthogonal partial least squares (OPLS) Sparse PLS (sPLS) 615.321
84	Etude de champs de température séparables avec une double décomposition en valeurs singulières : quelques applications à la caractérisation des propriétés thermophysiques des matérieux et au contrôle non destructif / Study of separable temperatur fields with a double singular value decomposition : some applications in characterization of thermophysical properties of materials and non destructive testing Ayvazyan, Vigen 14 December 2012 (has links) La thermographie infrarouge est une méthode largement employée pour la caractérisation des propriétés thermophysiques des matériaux. L’avènement des diodes laser pratiques, peu onéreuses et aux multiples caractéristiques, étendent les possibilités métrologiques des caméras infrarouges et mettent à disposition un ensemble de nouveaux outils puissants pour la caractérisation thermique et le contrôle non desturctif. Cependant, un lot de nouvelles difficultés doit être surmonté, comme le traitement d’une grande quantité de données bruitées et la faible sensibilité de ces données aux paramètres recherchés. Cela oblige de revisiter les méthodes de traitement du signal existantes, d’adopter de nouveaux outils mathématiques sophistiqués pour la compression de données et le traitement d’informations pertinentes. Les nouvelles stratégies consistent à utiliser des transformations orthogonales du signal comme outils de compression préalable de données, de réduction et maîtrise du bruit de mesure. L’analyse de sensibilité, basée sur l’étude locale des corrélations entre les dérivées partielles du signal expérimental, complète ces nouvelles approches. L'analogie avec la théorie dans l'espace de Fourier a permis d'apporter de nouveaux éléments de réponse pour mieux cerner la «physique» des approches modales.La réponse au point source impulsionnel a été revisitée de manière numérique et expérimentale. En utilisant la séparabilité des champs de température nous avons proposé une nouvelle méthode d'inversion basée sur une double décomposition en valeurs singulières du signal expérimental. Cette méthode par rapport aux précédentes, permet de tenir compte de la diffusion bi ou tridimensionnelle et offre ainsi une meilleure exploitation du contenu spatial des images infrarouges. Des exemples numériques et expérimentaux nous ont permis de valider dans une première approche cette nouvelle méthode d'estimation pour la caractérisation de diffusivités thermiques longitudinales. Des applications dans le domaine du contrôle non destructif des matériaux sont également proposées. Une ancienne problématique qui consiste à retrouver les champs de température initiaux à partir de données bruitées a été abordée sous un nouveau jour. La nécessité de connaitre les diffusivités thermiques du matériau orthotrope et la prise en compte des transferts souvent tridimensionnels sont complexes à gérer. L'application de la double décomposition en valeurs singulières a permis d'obtenir des résultats intéressants compte tenu de la simplicité de la méthode. En effet, les méthodes modales sont basées sur des approches statistiques de traitement d'une grande quantité de données, censément plus robustes quant au bruit de mesure, comme cela a pu être observé. / Infrared thermography is a widely used method for characterization of thermophysical properties of materials. The advent of the laser diodes, which are handy, inexpensive, with a broad spectrum of characteristics, extend metrological possibilities of infrared cameras and provide a combination of new powerful tools for thermal characterization and non destructive evaluation. However, this new dynamic has also brought numerous difficulties that must be overcome, such as high volume noisy data processing and low sensitivity to estimated parameters of such data. This requires revisiting the existing methods of signal processing, adopting new sophisticated mathematical tools for data compression and processing of relevant information.New strategies consist in using orthogonal transforms of the signal as a prior data compression tools, which allow noise reduction and control over it. Correlation analysis, based on the local cerrelation study between partial derivatives of the experimental signal, completes these new strategies. A theoretical analogy in Fourier space has been performed in order to better understand the «physical» meaning of modal approaches.The response to the instantaneous point source of heat, has been revisited both numerically and experimentally. By using separable temperature fields, a new inversion technique based on a double singular value decomposition of experimental signal has been introduced. In comparison with previous methods, it takes into account two or three-dimensional heat diffusion and therefore offers a better exploitation of the spatial content of infrared images. Numerical and experimental examples have allowed us to validate in the first approach our new estimation method of longitudinal thermal diffusivities. Non destructive testing applications based on the new technique have also been introduced.An old issue, which consists in determining the initial temperature field from noisy data, has been approached in a new light. The necessity to know the thermal diffusivities of an orthotropic medium and the need to take into account often three-dimensional heat transfer, are complicated issues. The implementation of the double singular value decomposition allowed us to achieve interesting results according to its ease of use. Indeed, modal approaches are statistical methods based on high volume data processing, supposedly robust as to the measurement noise. Thermographie infrarouge Contrôle non destructif CND Techniques inverses Caractérisation thermique Analyse en composantes principales PCA Diffusion thermique tridimensionnelle Méthode flash Flash face avant Diodes laser Point source impulsionnel Méthodes modales Analyse de corrélations Compression de données Transformations orthogonales du signal Champs de température séparables Séparabilité spatiale Transformées de Fourier Filtrage de données Matériaux hétérogènes Petites échelles Matériaux composites Infrared thermography Non destructive testing NDT Non destructive evaluation NDE Inverse techniques Thermal characterization Singular value decomposition SVD Double singular value decomposition 2SVD Principal component analysis PCA Singular value expansion SVE Estimation of thermophysical properties Estimation of initial temperature fields Three-dimensional heat diffusion Flash method Laser diodes Instantaneous point source of heat Correlation analysis Data compression Orthogonal transforms of the signal Separable temperature fields High volume data processing Fourier transforms Data filtering Heterogeneous materials Small scales Composite materials
85	Homology modeling and structural analysis of the antipsychotic drugs receptorome López Muñoz, Laura 22 June 2010 (has links) Classically it was assumed that the compounds with therapeutic effect exert their action interacting with a single receptor. Nowadays it is widely recognized that the pharmacological effect of most drugs is more complex and involves a set of receptors, some associated to their positive effects and some others to the side effects and toxicity. Antipsychotic drugs are an example of effective compounds characterized by a complex pharmacological profile binding to several receptors (mainly G protein-coupled-receptors, GPCR). In this work we will present a detailed study of known antipsychotic drugs and the receptors potentially involved in their binding profile, in order to understand the molecular mechanisms of the antipsychotic pharmacologic effects.The study started with obtaining homology models for all the receptors putatively involved in the antipsychotic drugs receptorome, suitable for building consistent drug-receptor complexes. These complexes were structurally analyzed and compared using multivariate statistical methods, which in turn allowed the identification of the relationship between the pharmacological properties of the antipsychotic drugs and the structural differences in the receptor targets. The results can be exploited for the design of safer and more effective antipsychotic drugs with an optimum binding profile. / Tradicionalmente se asumía que los fármacos terapéuticamente efectivos actuaban interaccionando con un único receptor. Actualmente está ampliamente reconocido que el efecto farmacológico de la mayoría de los fármacos es más complejo y abarca a un conjunto de receptores, algunos asociados a los efectos terapéuticos y otros a los secundarios y toxicidad. Los fármacos antipsicóticos son un ejemplo de compuestos eficaces que se caracterizan por unirse a varios receptores simultáneamente (principalmente a receptores unidos a proteína G, GPCR). El trabajo de la presente tesis se ha centrado en el estudio de los mecanismos moleculares que determinan el perfil de afinidad de unión por múltiples receptores de los fármacos antipsicóticos.En primer lugar se construyeron modelos de homología para todos los receptores potencialmente implicados en la actividad farmacológica de dichos fármacos, usando una metodología adecuada para construir complejos fármaco-receptor consistentes. La estructura de estos complejos fue analizada y se llevó a cabo una comparación mediante métodos estadísticos multivariantes, que permitió la identificación de asociaciones entre la actividad farmacológica de los fármacos antipsicóticos y diferencias estructurales de los receptores diana. Los resultados obtenidos tienen interés para ser explotados en el diseño de fármacos antipsicóticos con un perfil farmacológico óptimo, más seguros y eficaces. Receptor 5-HT2A Receptor D3 Receptor D2 Ligando Clozapina Derivados Benzofuranonas Risperidona Olanzapina esquizofrenia métodos de regresión campos de interacción Molecular (MIF) Perfil Multireceptorial modelado por homología Docking sitio de unión interacciones moleculares selectividad afinidad de unión Diana Meta-Diana efectos secundarios fármaco antipsicótico típico fármaco antipsicótico atípico agonista antagonista membrana receptoroma rhodopsina estructura de rayos X descriptores moleculares farmacología análisis multivariante procedimiento integrado Computer-aided drug design Integrated approach Multivariate analysis Pharmacology Molecular descriptors X-ray structure Rhodopsin Receptorome Membrane Antagonist Agonist Atypical antipsychotic drug Typical antipsychotic drug Side effects Off-target Target Selectivity Binding affinity Molecular interactions Binding site Homology modeling Docking Multireceptor profile Molecular interaction Field (MIF) Partial Least Squares (PLS) Principal Component Analysis (PCA) Schizophrenia Benzolactam Derivatives Benzofuranone Derivatives Risperidone Olanzapine Clozapine Ligand Adrenergic receptors Muscarinic receptors Histamine receptors Serotonin receptors Dopamine receptors beta2-Adrenergic receptor D2 receptor D3 receptor 5-HT2A receptor G protein-coupled receptors (GPCR) 57

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