Modeling Techniques for the High-Resolution Interpretation of Cryo-Electron Microscopy Reconstructions

Essential biological processes are governed by organized, dynamic interactions between multiple biomolecular systems. Complexes are thus formed to enable the biological function and get dissembled as the process is completed. Examples of such processes include the translation of the messenger RNA into protein by the ribosome, the folding of proteins by chaperonins or the entry of viruses in host cells. Understanding these fundamental processes by characterizing the molecular mechanisms that enable then, would allow the (better) design of therapies and drugs. Such molecular mechanisms may be revealed trough the structural elucidation of the biomolecular assemblies at the core of these processes. Various experimental techniques may be applied to investigate the molecular architecture of biomolecular assemblies. High-resolution techniques, such as X-ray crystallography, may solve the atomic structure of the system, but are typically constrained to biomolecules of reduced flexibility and dimensions. In particular, X-ray crystallography requires the sample to form a three dimensional (3D) crystal lattice which is technically di‑cult, if not impossible, to obtain, especially for large, dynamic systems. Often these techniques solve the structure of the different constituent components within the assembly, but encounter difficulties when investigating the entire system. On the other hand, imaging techniques, such as cryo-electron microscopy (cryo-EM), are able to depict large systems in near-native environment, without requiring the formation of crystals. The structures solved by cryo-EM cover a wide range of resolutions, from very low level of detail where only the overall shape of the system is visible, to high-resolution that approach, but not yet reach, atomic level of detail. In this dissertation, several modeling methods are introduced to either integrate cryo-EM datasets with structural data from X-ray crystallography, or to directly interpret the cryo-EM reconstruction. Such computational techniques were developed with the goal of creating an atomic model for the cryo-EM data. The low-resolution reconstructions lack the level of detail to permit a direct atomic interpretation, i.e. one cannot reliably locate the atoms or amino-acid residues within the structure obtained by cryo-EM. Thereby one needs to consider additional information, for example, structural data from other sources such as X-ray crystallography, in order to enable such a high-resolution interpretation. Modeling techniques are thus developed to integrate the structural data from the different biophysical sources, examples including the work described in the manuscript I and II of this dissertation. At intermediate and high-resolution, cryo-EM reconstructions depict consistent 3D folds such as tubular features which in general correspond to alpha-helices. Such features can be annotated and later on used to build the atomic model of the system, see manuscript III as alternative. Three manuscripts are presented as part of the PhD dissertation, each introducing a computational technique that facilitates the interpretation of cryo-EM reconstructions. The first manuscript is an application paper that describes a heuristics to generate the atomic model for the protein envelope of the Rift Valley fever virus. The second manuscript introduces the evolutionary tabu search strategies to enable the integration of multiple component atomic structures with the cryo-EM map of their assembly. Finally, the third manuscript develops further the latter technique and apply it to annotate consistent 3D patterns in intermediate-resolution cryo-EM reconstructions. The first manuscript, titled An assembly model for Rift Valley fever virus, was submitted for publication in the Journal of Molecular Biology. The cryo-EM structure of the Rift Valley fever virus was previously solved at 27Å-resolution by Dr. Freiberg and collaborators. Such reconstruction shows the overall shape of the virus envelope, yet the reduced level of detail prevents the direct atomic interpretation. High-resolution structures are not yet available for the entire virus nor for the two different component glycoproteins that form its envelope. However, homology models may be generated for these glycoproteins based on similar structures that are available at atomic resolutions. The manuscript presents the steps required to identify an atomic model of the entire virus envelope, based on the low-resolution cryo-EM map of the envelope and the homology models of the two glycoproteins. Starting with the results of the exhaustive search to place the two glycoproteins, the model is built iterative by running multiple multi-body refinements to hierarchically generate models for the different regions of the envelope. The generated atomic model is supported by prior knowledge regarding virus biology and contains valuable information about the molecular architecture of the system. It provides the basis for further investigations seeking to reveal different processes in which the virus is involved such as assembly or fusion. The second manuscript was recently published in the of Journal of Structural Biology (doi:10.1016/j.jsb.2009.12.028) under the title Evolutionary tabu search strategies for the simultaneous registration of multiple atomic structures in cryo-EM reconstructions. This manuscript introduces the evolutionary tabu search strategies applied to enable a multi-body registration. This technique is a hybrid approach that combines a genetic algorithm with a tabu search strategy to promote the proper exploration of the high-dimensional search space. Similar to the Rift Valley fever virus, it is common that the structure of a large multi-component assembly is available at low-resolution from cryo-EM, while high-resolution structures are solved for the different components but lack for the entire system. Evolutionary tabu search strategies enable the building of an atomic model for the entire system by considering simultaneously the different components. Such registration indirectly introduces spatial constrains as all components need to be placed within the assembly, enabling the proper docked in the low-resolution map of the entire assembly. Along with the method description, the manuscript covers the validation, presenting the benefit of the technique in both synthetic and experimental test cases. Such approach successfully docked multiple components up to resolutions of 40Å. The third manuscript is entitled Evolutionary Bidirectional Expansion for the Annotation of Alpha Helices in Electron Cryo-Microscopy Reconstructions and was submitted for publication in the Journal of Structural Biology. The modeling approach described in this manuscript applies the evolutionary tabu search strategies in combination with the bidirectional expansion to annotate secondary structure elements in intermediate resolution cryo-EM reconstructions. In particular, secondary structure elements such as alpha helices show consistent patterns in cryo-EM data, and are visible as rod-like patterns of high density. The evolutionary tabu search strategy is applied to identify the placement of the different alpha helices, while the bidirectional expansion characterizes their length and curvature. The manuscript presents the validation of the approach at resolutions ranging between 6 and 14Å, a level of detail where alpha helices are visible. Up to resolution of 12 Å, the method measures sensitivities between 70-100% as estimated in experimental test cases, i.e. 70-100% of the alpha-helices were correctly predicted in an automatic manner in the experimental data. The three manuscripts presented in this PhD dissertation cover different computation methods for the integration and interpretation of cryo-EM reconstructions. The methods were developed in the molecular modeling software Sculptor (http://sculptor.biomachina.org) and are available for the scientific community interested in the multi-resolution modeling of cryo-EM data. The work spans a wide range of resolution covering multi-body refinement and registration at low-resolution along with annotation of consistent patterns at high-resolution. Such methods are essential for the modeling of cryo-EM data, and may be applied in other fields where similar spatial problems are encountered, such as medical imaging.

Magnetic susceptibility and electric conductivity of marine surficial sediments by benthic electromagnetic profiling

Distribution, accumulation and diagenesis of surficial sediments in coastal and continental shelf systems follow complex chains of localized processes and form deposits of great spatial variability. Given the environmental and economic relevance of ocean margins, there is growing need for innovative geophysical exploration methods to characterize seafloor sediments by more than acoustic properties. A newly conceptualized benthic profiling and data processing approach based on controlled source electromagnetic (CSEM) imaging permits to coevally quantify the magnetic susceptibility and the electric conductivity of shallow marine deposits. The two physical properties differ fundamentally insofar as magnetic susceptibility mostly assesses solid particle characteristics such as terrigenous or iron mineral content, redox state and contamination level, while electric conductivity primarily relates to the fluid-filled pore space and detects salinity, porosity and grain-size variations. We develop and validate a layered half-space inversion algorithm for submarine multifrequency CSEM with concentric sensor configuration. Guided by results of modeling, we modified a commercial land CSEM sensor for submarine application, which was mounted into a nonconductive and nonmagnetic bottom-towed sled. This benthic EM profiler Neridis II achieves 25 soundings/second at 3-4 knots over continuous profiles of up to hundred kilometers. Magnetic susceptibility is determined from the 75 Hz in-phase response (90% signal originates from the top 50 cm), while electric conductivity is derived from the 5 kHz out-of-phase (quadrature) component (90% signal from the top 92 cm). Exemplary survey data from the north-west Iberian margin underline the excellent sensitivity, functionality and robustness of the system in littoral (~0-50 m) and neritic (~50-300 m) environments. Susceptibility vs. porosity cross-plots successfully identify known lithofacies units and their transitions. All presently available data indicate an eminent potential of CSEM profiling for assessing the complex distribution of shallow marine surficial sediments and for revealing climatic, hydrodynamic, diagenetic and anthropogenic factors governing their formation.

Atmospheric, oceanic and hydrological polar motion excitation mechanisms based on a combination of geometric and gravimetric space observations

The goal of our study is to determine accurate time series of geophysical Earth rotation excitations to learn more about global dynamic processes in the Earth system. For this purpose, we developed an adjustment model which allows to combine precise observations from space geodetic observation systems, such as Satellite Laser Ranging (SLR), Global Navigation Satellite Systems (GNSS), Very Long Baseline Interferometry (VLBI), Doppler Orbit determination and Radiopositioning Integrated on Satellite (DORIS), satellite altimetry and satellite gravimetry in order to separate geophysical excitation mechanisms of Earth rotation. Three polar motion time series are applied to derive the polar motion excitation functions (integral effect). Furthermore we use five time variable gravity field solutions from Gravity Recovery and Climate Experiment (GRACE) to determine not only the integral mass effect but also the oceanic and hydrological mass effects by applying suitable filter techniques and a land-ocean mask. For comparison the integral mass effect is also derived from degree 2 potential coefficients that are estimated from SLR observations. The oceanic mass effect is also determined from sea level anomalies observed by satellite altimetry by reducing the steric sea level anomalies derived from temperature and salinity fields of the oceans. Due to the combination of all geodetic estimated excitations the weaknesses of the individual processing strategies can be reduced and the technique-specific strengths can be accounted for. The formal errors of the adjusted geodetic solutions are smaller than the RMS differences of the geophysical model solutions. The improved excitation time series can be used to improve the geophysical modeling.

(Tables 1,2) Tracking records and space use statistics of polar bears (Ursus maritimus) in Storfjorden, Svalbard

Arctic sea ice is declining rapidly, making it vital to understand the importance of different types of sea ice for ice-dependent species such as polar bears Ursus maritimus. In this study we used GPS telemetry (25 polar bear tracks obtained in Svalbard, Norway, during spring) and high-resolution synthetic aperture radar (SAR) sea-ice data to investigate fine-scale space use by female polar bears. Space use patterns differed according to reproductive state; females with cubs of the year (COYs) had smaller home ranges and used fast-ice areas more frequently than lone females. First-passage time (FPT) analysis revealed that females with COYs displayed significantly longer FPTs near (<10 km) glacier fronts than in other fast-ice areas; lone females also increased their FPTs in such areas, but they also frequently used drifting pack ice. These results clearly demonstrate the importance of fast-ice areas, in particular close to glacier fronts, especially for females with COYs. Access to abundant and predictable prey (ringed seal pups), energy conservation and reluctance to cross large open water areas are possible reasons for the observed patterns. However, glacier fronts are retracting in Svalbard, and declines in land-fast ice have been notable over the past decade. The eventual disappearance of these important habitats might become critical for the survival of polar bear cubs in Svalbard and other regions with similar habitat characteristics. Given the relatively small size of many fast-ice areas in Svalbard, the results observed in this study would not have been revealed using less accurate location data or lower-resolution sea-ice data.

Communication: Transition State Theory for dissipative systems without a dividing surface

Transition state theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when the reactive system is coupled to an environment. The calculations made in this way then overestimate the reaction rate and the results depend critically on the choice of the dividing surface. In this Communication, we study the phase space of a stochastically driven system close to an energetic barrier in order to identify the geometric structure unambiguously determining the reactive trajectories, which is then incorporated in a simple rate formula for reactions in condensed phase that is both independent of the dividing surface and exact.

Wave Statistics and Space-time Extremes via Stereo Imaging

We present an analysis of the space-time dynamics of oceanic sea states exploiting stereo imaging techniques. In particular, a novel Wave Acquisition Stereo System (WASS) has been developed and deployed at the oceanographic tower Acqua Alta in the Northern Adriatic Sea, off the Venice coast in Italy. The analysis of WASS video measurements yields accurate estimates of the oceanic sea state dynamics, the associated directional spectra and wave surface statistics that agree well with theoretical models. Finally, we show that a space-time extreme, defined as the expected largest surface wave height over an area, is considerably larger than the maximum crest observed in time at a point, in agreement with theoretical predictions.

Learning an L1-regularized Gaussian Bayesian Network in the Equivalence Class Space

Learning the structure of a graphical model from data is a common task in a wide range of practical applications. In this paper, we focus on Gaussian Bayesian networks, i.e., on continuous data and directed acyclic graphs with a joint probability density of all variables given by a Gaussian. We propose to work in an equivalence class search space, specifically using the k-greedy equivalence search algorithm. This, combined with regularization techniques to guide the structure search, can learn sparse networks close to the one that generated the data. We provide results on some synthetic networks and on modeling the gene network of the two biological pathways regulating the biosynthesis of isoprenoids for the Arabidopsis thaliana plant

Modeling of the Division Point of Different Propagation Mechanisms in the Near-Region Within Arched Tunnels

An accurate characterization of the near-region propagation of radio waves inside tunnels is of practical importance for the design and planning of advanced communication systems. However, there has been no consensus yet on the propagation mechanism in this region. Some authors claim that the propagation mechanism follows the free space model, others intend to interpret it by the multi-mode waveguide model. This paper clarifies the situation in the near-region of arched tunnels by analytical modeling of the division point between the two propagation mechanisms. The procedure is based on the combination of the propagation theory and the three-dimensional solid geometry. Three groups of measurements are employed to verify the model in different tunnels at different frequencies. Furthermore, simplified models for the division point in five specific application situations are derived to facilitate the use of the model. The results in this paper could help to deepen the insight into the propagation mechanism within tunnel environments.

Assessment of CTF boiling transition and critical heat flux modeling capabilities using the OECD/NRC BFBT and PSBT benchmark databases

The need to refine models for best-estimate calculations, based on good-quality experimental data, has been expressed in many recent meetings in the field of nuclear applications. The modeling needs arising in this respect should not be limited to the currently available macroscopic methods but should be extended to next-generation analysis techniques that focus on more microscopic processes. One of the most valuable databases identified for the thermalhydraulics modeling was developed by the Nuclear Power Engineering Corporation (NUPEC), Japan. From 1987 to 1995, NUPEC performed steady-state and transient critical power and departure from nucleate boiling (DNB) test series based on the equivalent full-size mock-ups. Considering the reliability not only of the measured data, but also other relevant parameters such as the system pressure, inlet sub-cooling and rod surface temperature, these test series supplied the first substantial database for the development of truly mechanistic and consistent models for boiling transition and critical heat flux. Over the last few years the Pennsylvania State University (PSU) under the sponsorship of the U.S. Nuclear Regulatory Commission (NRC) has prepared, organized, conducted and summarized the OECD/NRC Full-size Fine-mesh Bundle Tests (BFBT) Benchmark. The international benchmark activities have been conducted in cooperation with the Nuclear Energy Agency/Organization for Economic Co-operation and Development (NEA/OECD) and Japan Nuclear Energy Safety (JNES) organization, Japan. Consequently, the JNES has made available the Boiling Water Reactor (BWR) NUPEC database for the purposes of the benchmark. Based on the success of the OECD/NRC BFBT benchmark the JNES has decided to release also the data based on the NUPEC Pressurized Water Reactor (PWR) subchannel and bundle tests for another follow-up international benchmark entitled OECD/NRC PWR Subchannel and Bundle Tests (PSBT) benchmark. This paper presents an application of the joint Penn State University/Technical University of Madrid (UPM) version of the well-known subchannel code COBRA-TF, namely CTF, to the critical power and departure from nucleate boiling (DNB) exercises of the OECD/NRC BFBT and PSBT benchmarks

Ensayos acelerados de fiabilidad de células solares de concentración

SUMMARY Concentration Photovoltaic Systems (CPV) have been proposed as an alternative to conventional systems. During the last years, there has been a boom of the CPV industry caused by the technological progress in all the elements of the system. and mainly caused by the use of multijunction solar cells based on III-V semiconductors, with efficiencies exceeding to 43%. III-V solar cells have been used with high reliability results in a great number of space missions without concentration. However, there are no previous results regarding their reliability in concentration terrestrial applications, where the working conditions are completely different. This lack of experience, together with the important industrial interest, has generated the need to evaluate the reliability of the cells. For this reason, nowadays there are several research centers around the undertaking this task. The evaluation of the reliability of this type of devices by means of accelerated tests is especially problematic when they work at medium or high concentration, because it is practically impossible to emulate real working conditions of the cell inside climatic chambers. In fact, as far as we know, the results that appear in this Thesis are the first estimating the Activation Energy of the failure mechanism involved, as well as the warranty of the III-V concentrator solar cells tested here. To evaluate the reliability of III-V very high concentrator solar cells by means of accelerated tests, a variety of activities, described in this Thesis have been carried out. The First Part of the memory presents the theoretical part of the Doctoral Thesis. After the Introduction, chapter 2 presents the state of the art in degradation and reliability of CPV systems and solar cells. Chapter 3 introduces some reliability definitions and the application of specific statistical functions to the evaluation of the reliability and parameters. From these functions, important parameters will be calculated to be used later in the experimental results of Thesis. The Second Part of the memory contains the experimental. Chapter 4 shows the types of accelerated tests and the main goals pursuit with them when carried out over CPV systems and solar cells. In order to evaluate quantitatively the reliability of the III-V concentrator solar cells used in these tests, some modifications have been introduced which discussion will be tackled here. Based on this analysis the working plan of the tests carried out in this Doctoral Thesis is presented. Chapter 5 presents a new methodology as well as the necessary instrumentation to carry out the tests described here. This new methodology takes into account the adaptation, improvement and novel techniques needed to test concentrator solar cells. The core of this memory is chapter 6, which presents the results of the characterization of the cells during the accelerated life tests and the analysis of the aforementioned results with the purpose of getting quantitative values of reliability in real working conditions. The acceleration factor of the accelerated life tests, under nominal working conditions has been calculated. Accordingly, the validity of the methodology as well as the calculations based on the reliability assessment, have also been demonstrated. Finally, quantitative values of degradation, reliability and warranty of the solar cells under field nominal working conditions have been calculated. With the development of this Doctoral Thesis the reliability of very high concentrator GaAs solar cells of small area has been evaluated. It is very interesting to generalize the procedures described up to this point to III-V multijunction solar cells of greater area. Therefore, chapter 7 develops this generalization and introduces also a useful thermal modeling by means of finite elements of the test cells’ circuits. In the last chapter, the summary of the results and the main contributions of this Thesis are outlined and future research activities are identified. RESUMEN Los Sistemas Fotovoltaicos de Concentración (SFC) han sido propuestos como una alternativa a los sistemas convencionales de generación de energía. Durante los últimos años ha habido un auge de los SFC debido a las mejoras tecnológicas en todos los elementos del sistema, y principalmente por el uso de células multiunión III-V que superan el 43% de rendimiento. Las células solares III-V han sido utilizadas con elevada fiabilidad en aplicaciones espaciales sin concentración, pero no existe experiencia de su fiabilidad en ambiente terrestre a altos niveles de concentración solar. Esta falta de experiencia junto al gran interés industrial ha generado la necesidad de evaluar la fiabilidad de las células, y actualmente hay un significativo número de centros de investigación trabajando en esta área. La evaluación de la fiabilidad de este tipo de dispositivos mediante ensayos acelerados es especialmente problemática cuando trabajan a media o alta concentración por la casi imposibilidad de emular las condiciones de trabajo reales de la célula dentro de cámaras climáticas. De hecho, que sepamos, en los resultados de esta Tesis se evalúa por primera vez la Energía de Activación del mecanismo de fallo de las células, así como la garantía en campo de las células de concentración III-V analizadas. Para evaluar la fiabilidad de células solares III-V de muy alta concentración mediante ensayos de vida acelerada se han realizado diversas actividades que han sido descritas en la memoria de la Tesis. En la Primera Parte de la memoria se presenta la parte teórica de la Tesis Doctoral. Tras la Introducción, en el capítulo 2 se muestra el estado del arte en degradación y fiabilidad de células y Sistemas Fotovoltaicos de Concentración. En el capítulo 3 se exponen de forma resumida las definiciones de fiabilidad y funciones estadísticas que se utilizan para la evaluación de la fiabilidad y sus parámetros, las cuales se emplearán posteriormente en los ensayos descritos en este Tesis. La Segunda Parte de la memoria es experimental. En el capítulo 4 se describen los tipos y objetivos de los ensayos acelerados actualmente aplicados a SFC y a las células, así como las modificaciones necesarias que permitan evaluar cuantitativamente la fiabilidad de las células solares de concentración III-V. En base a este análisis se presenta la planificación de los trabajos realizados en esta Tesis Doctoral. A partir de esta planificación y debido a la necesidad de adaptar, mejorar e innovar las técnicas de ensayos de vida acelerada para una adecuada aplicación a este tipo de dispositivos, en el capítulo 5 se muestra la metodología empleada y la instrumentación necesaria para realizar los ensayos de esta Tesis Doctoral. El núcleo de la memoria es el capítulo 6, en él se presentan los resultados de caracterización de las células durante los ensayos de vida acelerada y el análisis de dichos resultados con el objetivo de obtener valores cuantitativos de fiabilidad en condiciones reales de trabajo. Se calcula el Factor de Aceleración de los ensayos acelerados con respecto a las condiciones nominales de funcionamiento a partir de la Energía de Activación obtenida, y se demuestra la validez de la metodología y cálculos empleados, que son la base de la evaluación de la fiabilidad. Finalmente se calculan valores cuantitativos de degradación, fiabilidad y garantía de las células en condiciones nominales en campo durante toda la vida de la célula. Con el desarrollo de esta Tesis Doctoral se ha evaluado la fiabilidad de células III-V de área pequeña, pero es muy interesante generalizar los procedimientos aquí desarrollados para las células III-V comerciales de área grande. Por este motivo, en el capítulo 7 se analiza dicha generalización, incluyendo el modelado térmico mediante elementos finitos de los circuitos de ensayo de las células. En el último capítulo se realiza un resume del trabajo y las aportaciones realizadas, y se identifican las líneas de trabajo a emprender en el futuro.

An Interval-based Multiobjective Approach to Feature Subset Selection Using Joint Modeling of Objectives and Variables

This paper studies feature subset selection in classification using a multiobjective estimation of distribution algorithm. We consider six functions, namely area under ROC curve, sensitivity, specificity, precision, F1 measure and Brier score, for evaluation of feature subsets and as the objectives of the problem. One of the characteristics of these objective functions is the existence of noise in their values that should be appropriately handled during optimization. Our proposed algorithm consists of two major techniques which are specially designed for the feature subset selection problem. The first one is a solution ranking method based on interval values to handle the noise in the objectives of this problem. The second one is a model estimation method for learning a joint probabilistic model of objectives and variables which is used to generate new solutions and advance through the search space. To simplify model estimation, l1 regularized regression is used to select a subset of problem variables before model learning. The proposed algorithm is compared with a well-known ranking method for interval-valued objectives and a standard multiobjective genetic algorithm. Particularly, the effects of the two new techniques are experimentally investigated. The experimental results show that the proposed algorithm is able to obtain comparable or better performance on the tested datasets.

Multi-objective Estimation of Distribution Algorithm Based on Joint Modeling of Objectives and Variables

This paper proposes a new multi-objective estimation of distribution algorithm (EDA) based on joint modeling of objectives and variables. This EDA uses the multi-dimensional Bayesian network as its probabilistic model. In this way it can capture the dependencies between objectives, variables and objectives, as well as the dependencies learnt between variables in other Bayesian network-based EDAs. This model leads to a problem decomposition that helps the proposed algorithm to find better trade-off solutions to the multi-objective problem. In addition to Pareto set approximation, the algorithm is also able to estimate the structure of the multi-objective problem. To apply the algorithm to many-objective problems, the algorithm includes four different ranking methods proposed in the literature for this purpose. The algorithm is applied to the set of walking fish group (WFG) problems, and its optimization performance is compared with an evolutionary algorithm and another multi-objective EDA. The experimental results show that the proposed algorithm performs significantly better on many of the problems and for different objective space dimensions, and achieves comparable results on some compared with the other algorithms.

Propagation Mechanism modeling in the Near-Region of Arbitrary Cross-Sectional Tunnels.

Along with the increase of the use of working frequencies in advanced radio communication systems, the near-region inside tunnels lengthens considerably and even occupies the whole propagation cell or the entire length of some short tunnels. This paper analytically models the propagation mechanisms and their dividing point in the near-region of arbitrary cross-sectional tunnels for the first time. To begin with, the propagation losses owing to the free space mechanism and the multimode waveguide mechanism are modeled, respectively. Then, by conjunctively employing the propagation theory and the three-dimensional solid geometry, the paper presents a general model for the dividing point between two propagation mechanisms. It is worthy to mention that this model can be applied in arbitrary cross-sectional tunnels. Furthermore, the general dividing point model is specified in rectangular, circular, and arched tunnels, respectively. Five groups of measurements are used to justify the model in different tunnels at different frequencies. Finally, in order to facilitate the use of the model, simplified analytical solutions for the dividing point in five specific application situations are derived. The results in this paper could help deepen the insight into the propagation mechanisms in tunnels.

User-centric need-driven affect modeling for spoken conversational agents: design and evaluation

It is easy to get frustrated at spoken conversational agents (SCAs), perhaps because they seem to be callous. By and large, the quality of human-computer interaction is affected due to the inability of the SCAs to recognise and adapt to user emotional state. Now with the mass appeal of artificially-mediated communication, there has been an increasing need for SCAs to be socially and emotionally intelligent, that is, to infer and adapt to their human interlocutors’ emotions on the fly, in order to ascertain an affective, empathetic and naturalistic interaction. An enhanced quality of interaction would reduce users’ frustrations and consequently increase their satisfactions. These reasons have motivated the development of SCAs towards including socio-emotional elements, turning them into affective and socially-sensitive interfaces. One barrier to the creation of such interfaces has been the lack of methods for modelling emotions in a task-independent environment. Most emotion models for spoken dialog systems are task-dependent and thus cannot be used “as-is” in different applications. This Thesis focuses on improving this, in which it concerns computational modeling of emotion, personality and their interrelationship for task-independent autonomous SCAs. The generation of emotion is driven by needs, inspired by human’s motivational systems. The work in this Thesis is organised in three stages, each one with its own contribution. The first stage involved defining, integrating and quantifying the psychological-based motivational and emotional models sourced from. Later these were transformed into a computational model by implementing them into software entities. The computational model was then incorporated and put to test with an existing SCA host, a HiFi-control agent. The second stage concerned automatic prediction of affect, which has been the main challenge towards the greater aim of infusing social intelligence into the HiFi agent. In recent years, studies on affect detection from voice have moved on to using realistic, non-acted data, which is subtler. However, it is more challenging to perceive subtler emotions and this is demonstrated in tasks such as labelling and machine prediction. In this stage, we attempted to address part of this challenge by considering the roles of user satisfaction ratings and conversational/dialog features as the respective target and predictors in discriminating contentment and frustration, two types of emotions that are known to be prevalent within spoken human-computer interaction. The final stage concerned the evaluation of the emotional model through the HiFi agent. A series of user studies with 70 subjects were conducted in a real-time environment, each in a different phase and with its own conditions. All the studies involved the comparisons between the baseline non-modified and the modified agent. The findings have gone some way towards enhancing our understanding of the utility of emotion in spoken dialog systems in several ways; first, an SCA should not express its emotions blindly, albeit positive. Rather, it should adapt its emotions to user states. Second, low performance in an SCA may be compensated by the exploitation of emotion. Third, the expression of emotion through the exploitation of prosody could better improve users’ perceptions of an SCA compared to exploiting emotions through just lexical contents. Taken together, these findings not only support the success of the emotional model, but also provide substantial evidences with respect to the benefits of adding emotion in an SCA, especially in mitigating users’ frustrations and ultimately improving their satisfactions. Resumen Es relativamente fácil experimentar cierta frustración al interaccionar con agentes conversacionales (Spoken Conversational Agents, SCA), a menudo porque parecen ser un poco insensibles. En general, la calidad de la interacción persona-agente se ve en cierto modo afectada por la incapacidad de los SCAs para identificar y adaptarse al estado emocional de sus usuarios. Actualmente, y debido al creciente atractivo e interés de dichos agentes, surge la necesidad de hacer de los SCAs unos seres cada vez más sociales y emocionalmente inteligentes, es decir, con capacidad para inferir y adaptarse a las emociones de sus interlocutores humanos sobre la marcha, de modo que la interacción resulte más afectiva, empática y, en definitiva, natural. Una interacción mejorada en este sentido permitiría reducir la posible frustración de los usuarios y, en consecuencia, mejorar el nivel de satisfacción alcanzado por los mismos. Estos argumentos justifican y motivan el desarrollo de nuevos SCAs con capacidades socio-emocionales, dotados de interfaces afectivas y socialmente sensibles. Una de las barreras para la creación de tales interfaces ha sido la falta de métodos de modelado de emociones en entornos independientes de tarea. La mayoría de los modelos emocionales empleados por los sistemas de diálogo hablado actuales son dependientes de tarea y, por tanto, no pueden utilizarse "tal cual" en diferentes dominios o aplicaciones. Esta tesis se centra precisamente en la mejora de este aspecto, la definición de modelos computacionales de las emociones, la personalidad y su interrelación para SCAs autónomos e independientes de tarea. Inspirada en los sistemas motivacionales humanos en el ámbito de la psicología, la tesis propone un modelo de generación/producción de la emoción basado en necesidades. El trabajo realizado en la presente tesis está organizado en tres etapas diferenciadas, cada una con su propia contribución. La primera etapa incluyó la definición, integración y cuantificación de los modelos motivacionales de partida y de los modelos emocionales derivados a partir de éstos. Posteriormente, dichos modelos emocionales fueron plasmados en un modelo computacional mediante su implementación software. Este modelo computacional fue incorporado y probado en un SCA anfitrión ya existente, un agente con capacidad para controlar un equipo HiFi, de alta fidelidad. La segunda etapa se orientó hacia el reconocimiento automático de la emoción, aspecto que ha constituido el principal desafío en relación al objetivo mayor de infundir inteligencia social en el agente HiFi. En los últimos años, los estudios sobre reconocimiento de emociones a partir de la voz han pasado de emplear datos actuados a usar datos reales en los que la presencia u observación de emociones se produce de una manera mucho más sutil. El reconocimiento de emociones bajo estas condiciones resulta mucho más complicado y esta dificultad se pone de manifiesto en tareas tales como el etiquetado y el aprendizaje automático. En esta etapa, se abordó el problema del reconocimiento de las emociones del usuario a partir de características o métricas derivadas del propio diálogo usuario-agente. Gracias a dichas métricas, empleadas como predictores o indicadores del grado o nivel de satisfacción alcanzado por el usuario, fue posible discriminar entre satisfacción y frustración, las dos emociones prevalentes durante la interacción usuario-agente. La etapa final corresponde fundamentalmente a la evaluación del modelo emocional por medio del agente Hifi. Con ese propósito se llevó a cabo una serie de estudios con usuarios reales, 70 sujetos, interaccionando con diferentes versiones del agente Hifi en tiempo real, cada uno en una fase diferente y con sus propias características o capacidades emocionales. En particular, todos los estudios realizados han profundizado en la comparación entre una versión de referencia del agente no dotada de ningún comportamiento o característica emocional, y una versión del agente modificada convenientemente con el modelo emocional propuesto. Los resultados obtenidos nos han permitido comprender y valorar mejor la utilidad de las emociones en los sistemas de diálogo hablado. Dicha utilidad depende de varios aspectos. En primer lugar, un SCA no debe expresar sus emociones a ciegas o arbitrariamente, incluso aunque éstas sean positivas. Más bien, debe adaptar sus emociones a los diferentes estados de los usuarios. En segundo lugar, un funcionamiento relativamente pobre por parte de un SCA podría compensarse, en cierto modo, dotando al SCA de comportamiento y capacidades emocionales. En tercer lugar, aprovechar la prosodia como vehículo para expresar las emociones, de manera complementaria al empleo de mensajes con un contenido emocional específico tanto desde el punto de vista léxico como semántico, ayuda a mejorar la percepción por parte de los usuarios de un SCA. Tomados en conjunto, los resultados alcanzados no sólo confirman el éxito del modelo emocional, sino xv que constituyen además una evidencia decisiva con respecto a los beneficios de incorporar emociones en un SCA, especialmente en cuanto a reducir el nivel de frustración de los usuarios y, en última instancia, mejorar su satisfacción.

Space-time Measurements of Oceanic Sea States

Stereo video techniques are effective for estimating the space–time wave dynamics over an area of the ocean. Indeed, a stereo camera view allows retrieval of both spatial and temporal data whose statistical content is richer than that of time series data retrieved from point wave probes. We present an application of the Wave Acquisition Stereo System (WASS) for the analysis of offshore video measurements of gravity waves in the Northern Adriatic Sea and near the southern seashore of the Crimean peninsula, in the Black Sea. We use classical epipolar techniques to reconstruct the sea surface from the stereo pairs sequentially in time, viz. a sequence of spatial snapshots. We also present a variational approach that exploits the entire data image set providing a global space–time imaging of the sea surface, viz. simultaneous reconstruction of several spatial snapshots of the surface in order to guarantee continuity of the sea surface both in space and time. Analysis of the WASS measurements show that the sea surface can be accurately estimated in space and time together, yielding associated directional spectra and wave statistics at a point in time that agrees well with probabilistic models. In particular, WASS stereo imaging is able to capture typical features of the wave surface, especially the crest-to-trough asymmetry due to second order nonlinearities, and the observed shape of large waves are fairly described by theoretical models based on the theory of quasi-determinism (Boccotti, 2000). Further, we investigate space–time extremes of the observed stationary sea states, viz. the largest surface wave heights expected over a given area during the sea state duration. The WASS analysis provides the first experimental proof that a space–time extreme is generally larger than that observed in time via point measurements, in agreement with the predictions based on stochastic theories for global maxima of Gaussian fields.