Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities

Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: 1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbital (ELUMO) via QSAR modelling and analysis; 2) to validate the models by using internal and external cross-validation techniques; 3) to quantify the model uncertainties through Taylor and Monte Carlo Simulation. One of the very important ways to predict molecular properties such as ELUMO is using QSAR analysis. In this study, number of chlorine (NCl) and number of carbon (NC) as well as energy of the highest occupied molecular orbital (EHOMO) are used as molecular descriptors. There are typically three approaches used in QSAR model development: 1) Linear or Multi-linear Regression (MLR); 2) Partial Least Squares (PLS); and 3) Principle Component Regression (PCR). In QSAR analysis, a very critical step is model validation after QSAR models are established and before applying them to toxicity prediction. The DBPs to be studied include five chemical classes: chlorinated alkanes, alkenes, and aromatics. In addition, validated QSARs are developed to describe the toxicity of selected groups (i.e., chloro-alkane and aromatic compounds with a nitro- or cyano group) of DBP chemicals to three types of organisms (e.g., Fish, T. pyriformis, and P.pyosphoreum) based on experimental toxicity data from the literature. The results show that: 1) QSAR models to predict molecular property built by MLR, PLS or PCR can be used either to select valid data points or to eliminate outliers; 2) The Leave-One-Out Cross-Validation procedure by itself is not enough to give a reliable representation of the predictive ability of the QSAR models, however, Leave-Many-Out/K-fold cross-validation and external validation can be applied together to achieve more reliable results; 3) ELUMO are shown to correlate highly with the NCl for several classes of DBPs; and 4) According to uncertainty analysis using Taylor method, the uncertainty of QSAR models is contributed mostly from NCl for all DBP classes.

Estimation of Sample Size and Power For Quantile Regression

Quantile regression (QR) was first introduced by Roger Koenker and Gilbert Bassett in 1978. It is robust to outliers which affect least squares estimator on a large scale in linear regression. Instead of modeling mean of the response, QR provides an alternative way to model the relationship between quantiles of the response and covariates. Therefore, QR can be widely used to solve problems in econometrics, environmental sciences and health sciences. Sample size is an important factor in the planning stage of experimental design and observational studies. In ordinary linear regression, sample size may be determined based on either precision analysis or power analysis with closed form formulas. There are also methods that calculate sample size based on precision analysis for QR like C.Jennen-Steinmetz and S.Wellek (2005). A method to estimate sample size for QR based on power analysis was proposed by Shao and Wang (2009). In this paper, a new method is proposed to calculate sample size based on power analysis under hypothesis test of covariate effects. Even though error distribution assumption is not necessary for QR analysis itself, researchers have to make assumptions of error distribution and covariate structure in the planning stage of a study to obtain a reasonable estimate of sample size. In this project, both parametric and nonparametric methods are provided to estimate error distribution. Since the method proposed can be implemented in R, user is able to choose either parametric distribution or nonparametric kernel density estimation for error distribution. User also needs to specify the covariate structure and effect size to carry out sample size and power calculation. The performance of the method proposed is further evaluated using numerical simulation. The results suggest that the sample sizes obtained from our method provide empirical powers that are closed to the nominal power level, for example, 80%.

Extracting Patterns from Educational Traces via Clustering and Associated Quality Metrics

Clustering algorithms, pattern mining techniques and associated quality metrics emerged as reliable methods for modeling learners’ performance, comprehension and interaction in given educational scenarios. The specificity of available data such as missing values, extreme values or outliers, creates a challenge to extract significant user models from an educational perspective. In this paper we introduce a pattern detection mechanism with-in our data analytics tool based on k-means clustering and on SSE, silhouette, Dunn index and Xi-Beni index quality metrics. Experiments performed on a dataset obtained from our online e-learning platform show that the extracted interaction patterns were representative in classifying learners. Furthermore, the performed monitoring activities created a strong basis for generating automatic feedback to learners in terms of their course participation, while relying on their previous performance. In addition, our analysis introduces automatic triggers that highlight learners who will potentially fail the course, enabling tutors to take timely actions.

Exploring the joint compositional variability of major components and trace elements in the Tellus soil geochemistry survey (Northern Ireland)

The complexity of modern geochemical data sets is increasing in several aspects (number of available samples, number of elements measured, number of matrices analysed, geological-environmental variability covered, etc), hence it is becoming increasingly necessary to apply statistical methods to elucidate their structure. This paper presents an exploratory analysis of one such complex data set, the Tellus geochemical soil survey of Northern Ireland (NI). This exploratory analysis is based on one of the most fundamental exploratory tools, principal component analysis (PCA) and its graphical representation as a biplot, albeit in several variations: the set of elements included (only major oxides vs. all observed elements), the prior transformation applied to the data (none, a standardization or a logratio transformation) and the way the covariance matrix between components is estimated (classical estimation vs. robust estimation). Results show that a log-ratio PCA (robust or classical) of all available elements is the most powerful exploratory setting, providing the following insights: the first two processes controlling the whole geochemical variation in NI soils are peat coverage and a contrast between “mafic” and “felsic” background lithologies; peat covered areas are detected as outliers by a robust analysis, and can be then filtered out if required for further modelling; and peat coverage intensity can be quantified with the %Br in the subcomposition (Br, Rb, Ni).

Outlier effects on robust joint modelling of longitudinal and survival data

Robust joint modelling is an emerging field of research. Through the advancements in electronic patient healthcare records, the popularly of joint modelling approaches has grown rapidly in recent years providing simultaneous analysis of longitudinal and survival data. This research advances previous work through the development of a novel robust joint modelling methodology for one of the most common types of standard joint models, that which links a linear mixed model with a Cox proportional hazards model. Through t-distributional assumptions, longitudinal outliers are accommodated with their detrimental impact being down weighed and thus providing more efficient and reliable estimates. The robust joint modelling technique and its major benefits are showcased through the analysis of Northern Irish end stage renal disease patients. With an ageing population and growing prevalence of chronic kidney disease within the United Kingdom, there is a pressing demand to investigate the detrimental relationship between the changing haemoglobin levels of haemodialysis patients and their survival. As outliers within the NI renal data were found to have significantly worse survival, identification of outlying individuals through robust joint modelling may aid nephrologists to improve patient's survival. A simulation study was also undertaken to explore the difference between robust and standard joint models in the presence of increasing proportions and extremity of longitudinal outliers. More efficient and reliable estimates were obtained by robust joint models with increasing contrast between the robust and standard joint models when a greater proportion of more extreme outliers are present. Through illustration of the gains in efficiency and reliability of parameters when outliers exist, the potential of robust joint modelling is evident. The research presented in this thesis highlights the benefits and stresses the need to utilise a more robust approach to joint modelling in the presence of longitudinal outliers.

Real-time depth camera tracking with CAD models and ICP

In recent years, depth cameras have been widely utilized in camera tracking for augmented and mixed reality. Many of the studies focus on the methods that generate the reference model simultaneously with the tracking and allow operation in unprepared environments. However, methods that rely on predefined CAD models have their advantages. In such methods, the measurement errors are not accumulated to the model, they are tolerant to inaccurate initialization, and the tracking is always performed directly in reference model's coordinate system. In this paper, we present a method for tracking a depth camera with existing CAD models and the Iterative Closest Point (ICP) algorithm. In our approach, we render the CAD model using the latest pose estimate and construct a point cloud from the corresponding depth map. We construct another point cloud from currently captured depth frame, and find the incremental change in the camera pose by aligning the point clouds. We utilize a GPGPU-based implementation of the ICP which efficiently uses all the depth data in the process. The method runs in real-time, it is robust for outliers, and it does not require any preprocessing of the CAD models. We evaluated the approach using the Kinect depth sensor, and compared the results to a 2D edge-based method, to a depth-based SLAM method, and to the ground truth. The results show that the approach is more stable compared to the edge-based method and it suffers less from drift compared to the depth-based SLAM.

Flexible strategies for association analysis with genomic phenotypes

Thesis (Ph.D.)--University of Washington, 2016-08

A satisfação dos clientes internos e o comprometimento organizacional: um estudo à luz do modelo ASH nas indústrias alimentícias do RN

Currently the organizations are passing for continuous cycles of changes due to necessity of survival in the work market. The administration of the future points a way to the organizations of today and tomorrow, the search of the competitiveness from loyalty and motivation of its staff. Of this form, the model of the Auditoria do Sistema Humano (ASH), developed for Spanish researchers and that now it is being applied in Brazil, contemplates a series of dimensions about Human Resources management quality in the companies and the organizational effectiveness, such as the environment where the company is inserted, the strategies, the organizational drawing, the psychological and psychosocial processes, e the reached results. In this direction, the present research analyzed the factors of job satisfaction and organizational commitment, making, also, a relation of causality between the same ones. The quantitative-descriptive research had as population the employees of twenty three nourishing industries of the State of Rio Grande do Norte (Brazil), registered in the Federacy of the Industries of the state. The collection of the data occurred for the months of October of 2005 and March of 2006, by means of the application of questionnaire of model ASH. The sample was composed for 197 employees, however it was observed presence of five outliers, that they had been excluded from the analysis of the data. To extract the dimensions of the satisfaction and the commitment and identification the factorial analysis was used, with extraction method of principal components, rotation Varimax and normalization Kaiser. The gotten dimensions had been evaluated with the calculation of the coefficient Alpha of Cronbach. The factorial analysis of the pointers of the organizational commitment and identification had extracted ten factors. Of these, four had gotten significance of the analyses inside: affective commitment, values commitment, continuance commitment and necessity commitment. The result of the analysis of the pointers of job satisfaction indicated four factors: extrinsic, motivations, relation with the friends and auto-accomplishment. To deal with the data the relation between job satisfaction and organizational commitment it was used technique of multiple regression. The correlation between commitment and satisfaction was satisfactory, detaching the affective commitment with bigger index of correlation, followed of the affective one

On precise three-dimensional environment modeling via UAV-based photogrammetric systems

Abstract : Images acquired from unmanned aerial vehicles (UAVs) can provide data with unprecedented spatial and temporal resolution for three-dimensional (3D) modeling. Solutions developed for this purpose are mainly operating based on photogrammetry concepts, namely UAV-Photogrammetry Systems (UAV-PS). Such systems are used in applications where both geospatial and visual information of the environment is required. These applications include, but are not limited to, natural resource management such as precision agriculture, military and police-related services such as traffic-law enforcement, precision engineering such as infrastructure inspection, and health services such as epidemic emergency management. UAV-photogrammetry systems can be differentiated based on their spatial characteristics in terms of accuracy and resolution. That is some applications, such as precision engineering, require high-resolution and high-accuracy information of the environment (e.g. 3D modeling with less than one centimeter accuracy and resolution). In other applications, lower levels of accuracy might be sufficient, (e.g. wildlife management needing few decimeters of resolution). However, even in those applications, the specific characteristics of UAV-PSs should be well considered in the steps of both system development and application in order to yield satisfying results. In this regard, this thesis presents a comprehensive review of the applications of unmanned aerial imagery, where the objective was to determine the challenges that remote-sensing applications of UAV systems currently face. This review also allowed recognizing the specific characteristics and requirements of UAV-PSs, which are mostly ignored or not thoroughly assessed in recent studies. Accordingly, the focus of the first part of this thesis is on exploring the methodological and experimental aspects of implementing a UAV-PS. The developed system was extensively evaluated for precise modeling of an open-pit gravel mine and performing volumetric-change measurements. This application was selected for two main reasons. Firstly, this case study provided a challenging environment for 3D modeling, in terms of scale changes, terrain relief variations as well as structure and texture diversities. Secondly, open-pit-mine monitoring demands high levels of accuracy, which justifies our efforts to improve the developed UAV-PS to its maximum capacities. The hardware of the system consisted of an electric-powered helicopter, a high-resolution digital camera, and an inertial navigation system. The software of the system included the in-house programs specifically designed for camera calibration, platform calibration, system integration, onboard data acquisition, flight planning and ground control point (GCP) detection. The detailed features of the system are discussed in the thesis, and solutions are proposed in order to enhance the system and its photogrammetric outputs. The accuracy of the results was evaluated under various mapping conditions, including direct georeferencing and indirect georeferencing with different numbers, distributions and types of ground control points. Additionally, the effects of imaging configuration and network stability on modeling accuracy were assessed. The second part of this thesis concentrates on improving the techniques of sparse and dense reconstruction. The proposed solutions are alternatives to traditional aerial photogrammetry techniques, properly adapted to specific characteristics of unmanned, low-altitude imagery. Firstly, a method was developed for robust sparse matching and epipolar-geometry estimation. The main achievement of this method was its capacity to handle a very high percentage of outliers (errors among corresponding points) with remarkable computational efficiency (compared to the state-of-the-art techniques). Secondly, a block bundle adjustment (BBA) strategy was proposed based on the integration of intrinsic camera calibration parameters as pseudo-observations to Gauss-Helmert model. The principal advantage of this strategy was controlling the adverse effect of unstable imaging networks and noisy image observations on the accuracy of self-calibration. The sparse implementation of this strategy was also performed, which allowed its application to data sets containing a lot of tie points. Finally, the concepts of intrinsic curves were revisited for dense stereo matching. The proposed technique could achieve a high level of accuracy and efficiency by searching only through a small fraction of the whole disparity search space as well as internally handling occlusions and matching ambiguities. These photogrammetric solutions were extensively tested using synthetic data, close-range images and the images acquired from the gravel-pit mine. Achieving absolute 3D mapping accuracy of 11±7 mm illustrated the success of this system for high-precision modeling of the environment.

Análise do contributo das acessibilidades rodoviárias para o desenvolvimento regional: o caso da Nut II do Centro

Trabalho Final de Mestrado para obtenção do grau de Mestre em Engenharia Civil na Área de Especialização em Vias de Comunicação e Transportes

User Behavioral Modeling of Web-based Systems for Continuous User Authentication

Authentication plays an important role in how we interact with computers, mobile devices, the web, etc. The idea of authentication is to uniquely identify a user before granting access to system privileges. For example, in recent years more corporate information and applications have been accessible via the Internet and Intranet. Many employees are working from remote locations and need access to secure corporate files. During this time, it is possible for malicious or unauthorized users to gain access to the system. For this reason, it is logical to have some mechanism in place to detect whether the logged-in user is the same user in control of the user's session. Therefore, highly secure authentication methods must be used. We posit that each of us is unique in our use of computer systems. It is this uniqueness that is leveraged to "continuously authenticate users" while they use web software. To monitor user behavior, n-gram models are used to capture user interactions with web-based software. This statistical language model essentially captures sequences and sub-sequences of user actions, their orderings, and temporal relationships that make them unique by providing a model of how each user typically behaves. Users are then continuously monitored during software operations. Large deviations from "normal behavior" can possibly indicate malicious or unintended behavior. This approach is implemented in a system called Intruder Detector (ID) that models user actions as embodied in web logs generated in response to a user's actions. User identification through web logs is cost-effective and non-intrusive. We perform experiments on a large fielded system with web logs of approximately 4000 users. For these experiments, we use two classification techniques; binary and multi-class classification. We evaluate model-specific differences of user behavior based on coarse-grain (i.e., role) and fine-grain (i.e., individual) analysis. A specific set of metrics are used to provide valuable insight into how each model performs. Intruder Detector achieves accurate results when identifying legitimate users and user types. This tool is also able to detect outliers in role-based user behavior with optimal performance. In addition to web applications, this continuous monitoring technique can be used with other user-based systems such as mobile devices and the analysis of network traffic.

Low-Volatility Anomaly in Helsinki Stock Exchange

International research shows that low-volatility stocks have beaten high-volatility stocks in terms of returns for decades on multiple markets. This abbreviation from traditional risk-return framework is known as low-volatility anomaly. This study focuses on explaining the anomaly and finding how strongly it appears in NASDAQ OMX Helsinki stock exchange. Data consists of all listed companies starting from 2001 and ending close to 2015. Methodology follows closely Baker and Haugen (2012) by sorting companies into deciles according to 3-month volatility and then calculating monthly returns for these different volatility groups. Annualized return for the lowest volatility decile is 8.85 %, while highest volatility decile destroys wealth at rate of -19.96 % per annum. Results are parallel also in quintiles that represent larger amount of companies and thus dilute outliers. Observation period captures financial crisis of 2007-2008 and European debt crisis, which embodies as low main index annual return of 1 %, but at the same time proves the success of low-volatility strategy. Low-volatility anomaly is driven by multiple reasons such as leverage constrained trading and managerial incentives which both prompt to invest in risky assets, but behavioral matters also have major weight in maintaining the anomaly.

Hierarchical clustering with multiple-height branch-cut applied to short time-series gene expression data.

Rigid adherence to pre-specified thresholds and static graphical representations can lead to incorrect decisions on merging of clusters. As an alternative to existing automated or semi-automated methods, we developed a visual analytics approach for performing hierarchical clustering analysis of short time-series gene expression data. Dynamic sliders control parameters such as the similarity threshold at which clusters are merged and the level of relative intra-cluster distinctiveness, which can be used to identify "weak-edges" within clusters. An expert user can drill down to further explore the dendrogram and detect nested clusters and outliers. This is done by using the sliders and by pointing and clicking on the representation to cut the branches of the tree in multiple-heights. A prototype of this tool has been developed in collaboration with a small group of biologists for analysing their own datasets. Initial feedback on the tool has been positive.

Assessment of SARAL/AltiKa Wave Height Measurements Relative to Buoy, Jason-2, and Cryosat-2 Data

SARAL/AltiKa GDR-T are analyzed to assess the quality of the significant wave height (SWH) measurements. SARAL along-track SWH plots reveal cases of erroneous data, more or less isolated, not detected by the quality flags. The anomalies are often correlated with strong attenuation of the Ka-band backscatter coefficient, sensitive to clouds and rain. A quality test based on the 1Hz standard deviation is proposed to detect such anomalies. From buoy comparison, it is shown that SARAL SWH is more accurate than Jason-2, particularly at low SWH, and globally does not require any correction. Results are better with open ocean than with coastal buoys. The scatter and the number of outliers are much larger for coastal buoys. SARAL is then compared with Jason-2 and Cryosat-2. The altimeter data are extracted from the global altimeter SWH Ifremer data base, including specific corrections to calibrate the various altimeters. The comparison confirms the high quality of SARAL SWH. The 1Hz standard deviation is much less than for Jason-2 and Cryosat-2, particularly at low SWH. Furthermore, results show that the corrections applied to Jason-2 and to Cryosat-2, in the data base, are efficient, improving the global agreement between the three altimeters.