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 (E LUMO) 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) E LUMO 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.

Influence of religious coping on the substance use and HIV risk behaviors of recent Latino immigrants

This study examines the influence of acculturative stress on substance use and HIV risk behaviors among recent Latino immigrants. The central hypothesis of the study is that specific religious coping mechanisms influence the relationship that acculturative stress has on the substance use and HIV-risk behaviors of recent Latino immigrants. Within the Latino culture religiosity is a pervasive force, guiding attitudes, behaviors, and even social interactions. When controlling for education and socioeconomic status, Latinos have been found to use religious coping mechanisms more frequently than their Non-Latino White counterparts. In addition, less acculturated Latinos use religious coping strategies more frequently than those with higher levels of acculturation. Given its prominent role in Latino culture, it appears probable that this mechanism may prove to be influential during difficult life transitions, such as those experienced during the immigration process. This study examines the moderating influence of specific religious coping mechanisms on the relationship between acculturative stress and substance use/HIV risk behaviors of recent Latino immigrants. Analyses for the present study were conducted with wave 2 data from an ongoing longitudinal study investigating associations between pre-immigration factors and health behavior trajectories of recent Latino immigrants. Structural equation and zero-inflated Poisson modeling were implemented to test the specified models and examine the nature of the relationship among the variables. Moderating effects were found for negative religious coping. Higher levels of negative religious coping strengthened an inverse relationship between acculturative stress and substance use. Results also indicated direct relationships between religious coping mechanisms and substance use. External and positive religious coping were inversely related to substance use. Negative religious coping was positively related to substance use. This study aims to contribute knowledge of how religious coping influence's the adaptation process of recent Latino immigrants. Expanding scientific understanding as to the function and effect of these coping mechanisms could lead to enhanced culturally relevant approaches in service delivery among Latino populations. Furthermore this knowledge could inform research about specific cognitions and behaviors that need to be targeted in prevention and treatment programs with this population.

Effect of the Supplemental Nutrition Assistance Program (SNAP) and nutrition education on nutrition and health outcomes of HIV+ individuals

Factors associated with and barriers to participation in Supplemental Nutrition Assistance Program (SNAP) and the effect participation has on food security, nutrition status, disease status and quality of life was investigated in a cross-sectional study including 175 HIV infected individuals. In addition, the effect of a targeted nutrition education on nutrition knowledge, readiness to dietary behavior change, nutrition status, disease status and quality of life was also investigated among a subset of the population (N = 45) in a randomized clinical control trial. ^ SNAP participation rate was 70.3%, similar to the State of Florida and national participation rates. SNAP participation was positively and independently associated with being born in the US (P < 0.001), having monthly income less than $1000 (P = 0.006), and receiving antiretroviral treatment (P < 0.001). Participation barriers include denial of participation by program, recent incarceration, living in a shelter where participation is not allowed and unawareness of eligibility status. In regression analyses, SNAP participation was not significantly associated with improved food security, nutrition status, disease status and health related quality of life (HRQOL). Over half (56%) of the population experienced food insecurity and had inadequate intakes of half of the nutrients assessed. Illicit drug, alcohol and cigarette use were high in this population (31%, 55% and 63% respectively), and affected food security, nutrients intake, disease status and HRQOL. The nutrition education intervention resulted in a trend towards improvements nutrition knowledge, self-efficacy, and readiness to change without impacting nutrition status, disease state and quality of life. ^ Food insecurity and other nutrition related issues, with implications for treatment, management and cost of HIV disease, continue to plague infected individuals living in poverty. More resources, including food and nutrition programs, specifically targeted towards this population are needed to address these issues.^

The effects of government disability benefits, accessibility laws and rehabilitation on employment choices by individuals with spinal cord injuries

Greater inclusion of individuals with disabilities into mainstream society is an important goal for society. One of the best ways to include individuals is to actively promote and encourage their participation in the labor force. Of all disabilities, it is feasible to assume that individual with spinal cord injuries can be among the most easily mainstreamed into the labor force. However, less that fifty percent of individuals with spinal cord injuries work. This study focuses on how disability benefit programs, such as Social Security Disability Insurance, and Worker's Compensation, the Americans with Disabilities Act and rehabilitation programs affect employment decisions. The questions were modeled using utility theory with an augmented expenditure function and indifference theory. Statically, Probit, Logit, predicted probability, and linear regressions were used to analyze these questions. Statistical analysis was done on the probability of working, ever attempting to work after injury, and on the number of years after injury that work was first attempted and the number of hours worked per week. The data utilized were from the National Spinal Cord Injury Database and the Spinal Cord Injuries and Labor Database. The Spinal Cord Injuries and Labor Database was created specifically for this study by the author. Receiving disability benefits decreased the probability of working, of ever attempting to work, increased the number of years after injury before the first work attempt was made, and decreased the number of hours worked per week for those individuals working. These results were all statistically significant. The Americans with Disabilities Act decrease the number of years before an individual made a work attempt. The decrease is statistically significant. The amount of rehabilitation had a significant positive effect for male individuals with low paraplegia, and significant negative effect for individuals with high tetraplegia. For women, there were significant negative effects for high tetraplegia and high paraplegia. This study finds that the financial disincentives of receiving benefits are the major determinants of whether an individual with a spinal cord injury returns to the labor force. Policies are recommended that would decrease the disincentive.

The impact of income and social status on population health: a scenario based simulation for nursing students

The development of critical thinking and communication skills is an essential part of Baccalaureate and Practical Nursing education. Scenario-based simulation, a form of experiential learning, directly engages students in the learning process. This teaching learning method has been shown to increase students’ understanding of the influence of their personal beliefs and values when working with clients and to improve therapeutic communication and critical thinking skills. Students in both the BN (Collaborative) and PN Programs at the Centre for Nursing Studies demonstrate a strong theoretical understanding of the impact of income and social status on population health but often experience difficulty applying this knowledge to the clinical situations involving clients and families. The purpose of the project was to develop a scenario-based simulation activity to provide nursing students with first-hand experiences of the impact of income and social status on health service accessibility. A literature review and stakeholder consultations were conducted to inform the project. The findings of these initiatives and Kolb’s Experiential Learning Theory were used to guide all aspects of the project. This report is an account of how the income and social status simulation and its accompanying materials were developed. This project provided an excellent learning opportunity that demonstrated the use of advanced nursing competencies.

Circumarctic wetland dataset based on ENVISAT ASAR Global Monitoring Mode with links to geotiff image and NetCDF files (2005-01 to 2011-12)

A circumpolar representative and consistent wetland map is required for a range of applications ranging from upscaling of carbon fluxes and pools to climate modelling and wildlife habitat assessment. Currently available data sets lack sufficient accuracy and/or thematic detail in many regions of the Arctic. Synthetic aperture radar (SAR) data from satellites have already been shown to be suitable for wetland mapping. Envisat Advanced SAR (ASAR) provides global medium-resolution data which are examined with particular focus on spatial wetness patterns in this study. It was found that winter minimum backscatter values as well as their differences to summer minimum values reflect vegetation physiognomy units of certain wetness regimes. Low winter backscatter values are mostly found in areas vegetated by plant communities typically for wet regions in the tundra biome, due to low roughness and low volume scattering caused by the predominant vegetation. Summer to winter difference backscatter values, which in contrast to the winter values depend almost solely on soil moisture content, show expected higher values for wet regions. While the approach using difference values would seem more reasonable in order to delineate wetness patterns considering its direct link to soil moisture, it was found that a classification of winter minimum backscatter values is more applicable in tundra regions due to its better separability into wetness classes. Previous approaches for wetland detection have investigated the impact of liquid water in the soil on backscatter conditions. In this study the absence of liquid water is utilized. Owing to a lack of comparable regional to circumpolar data with respect to thematic detail, a potential wetland map cannot directly be validated; however, one might claim the validity of such a product by comparison with vegetation maps, which hold some information on the wetness status of certain classes. It was shown that the Envisat ASAR-derived classes are related to wetland classes of conventional vegetation maps, indicating its applicability; 30% of the land area north of the treeline was identified as wetland while conventional maps recorded 1-7%.

ELUM: a spatial modelling tool to predict soil greenhouse gas changes from land conversion to bioenergy in the UK

Acknowledgements This work is based on the Ecosystem Land Use Modelling & Soil Carbon GHG Flux Trial (ELUM) project, which was commissioned and funded by the Energy Technologies Institute (ETI). The authors are grateful to Niall McNamara (Centre for Ecology & Hydrology, Lancaster) for coordinating the project and to Dagmar Henner (University of Aberdeen) for project assistance. We are also grateful to staff at the ETI, particularly to Geraldine Newton-Cross, Geraint Evans and Hannah Evans for constructive advice and feedback, and to Jonathan Oxley for project support. The ELUM Software Package contains Ordnance Survey data © Crown copyright and database right 2012.

Subtractive and additive manufacturing technology in moulding industry

This report is a review of additive and subtractive manufacturing techniques. This approach (additive manufacturing) has resided largely in the prototyping realm, where the methods of producing complex freeform solid objects directly from a computer model without part-specific tooling or knowledge. But these technologies are evolving steadily and are beginning to encompass related systems of material addition, subtraction, assembly, and insertion of components made by other processes. Furthermore, these various additive processes are starting to evolve into rapid manufacturing techniques for mass-customized products, away from narrowly defined rapid prototyping. Taking this idea far enough down the line, and several years hence, a radical restructuring of manufacturing could take place. Manufacturing itself would move from a resource base to a knowledge base and from mass production of single use products to mass customized, high value, life cycle products, majority of research and development was focused on advanced development of existing technologies by improving processing performance, materials, modelling and simulation tools, and design tools to enable the transition from prototyping to manufacturing of end use parts.

The use of modelling in purchasing/supply management research

The purpose of this research to explore the use of modelling in the field of Purchasing and Supply Management (P/SM). We are particularly interested in identifying the specific areas of P/SM where there are opportunities for the use of modelling based methods. The paper starts with an overview of main types of modelling and also provides a categorisation of the main P/SM research themes. Our research shows that there are many opportunities for using descriptive, predictive and prescriptive modelling approaches in all areas of P/SM research from the ones with a focus on the actual function from a purely operational and execution perspective (e.g. purchasing processes and behaviour) to the ones with a focus on the organisational level from a more strategic perspective (e.g. strategy and policy). We conclude that future P/SM research needs to explore the value of modelling not just at the functional or operational level, but also at the organisation and strategic level respectively. We also acknowledge that while using empirical results to inform and improve models has advantages, there are also drawbacks, which relate to the value, the practical relevance and the generalisability of the modelling based approaches.

Factors of Inflammation in Haitian Americans and African Americans with and without Type 2 Diabetes

Chronic low-grade inflammation has been implicated in the processes leading to the development of type 2 diabetes (T2D) and its progression. Non-Hispanic Blacks bear a disproportionate burden of T2D and are highly susceptible to inflammation. This cross-sectional study assessed and compared the serum levels of established adipocytokines; interleukin-6 (IL-6), C-reactive protein (CRP), leptin, and novel adipocytokines; chemerin and omentin in Haitian and African Americans with and without T2D. The relationships of these adipocytokines with metabolic syndrome (MetS), anthropometric and HOMA2 measures by ethnicity and diabetes status were also assessed. Serum levels of IL-6, CRP, leptin, chemerin and omentin were determined by the ELISA method. HOMA2 measures were calculated for insulin sensitivity (HOMA2-IS) and insulin resistance (HOMA2-IR). Analyses of available data for 230 Haitian Americans and 241 African Americans (240 with and 231 without T2D) for the first study showed that Haitian Americans with and without MetS had lower levels of IL-6 and CRP compared to African Americans with and without MetS (P Ethnic-specific diabetes intervention and treatment programs must be designed to target Haitian Americans and African Americans as separate unique groups, in order to reduce the burden of T2D among the non-Hispanic Black community. Further research is needed to gain better understanding of the role of inflammation and T2D in this population.

Utilizing Traditional Cognitive Measures of Academic Preparation to Predict First-Year Science, Technology, Engineering, and Mathematics (STEM) Majors' Success in Math and Science Courses

For the past several years, U.S. colleges and universities have faced increased pressure to improve retention and graduation rates. At the same time, educational institutions have placed a greater emphasis on the importance of enrolling more students in STEM (science, technology, engineering and mathematics) programs and producing more STEM graduates. The resulting problem faced by educators involves finding new ways to support the success of STEM majors, regardless of their pre-college academic preparation. The purpose of my research study involved utilizing first-year STEM majors’ math SAT scores, unweighted high school GPA, math placement test scores, and the highest level of math taken in high school to develop models for predicting those who were likely to pass their first math and science courses. In doing so, the study aimed to provide a strategy to address the challenge of improving the passing rates of those first-year students attempting STEM-related courses. The study sample included 1018 first-year STEM majors who had entered the same large, public, urban, Hispanic-serving, research university in the Southeastern U.S. between 2010 and 2012. The research design involved the use of hierarchical logistic regression to determine the significance of utilizing the four independent variables to develop models for predicting success in math and science. The resulting data indicated that the overall model of predictors (which included all four predictor variables) was statistically significant for predicting those students who passed their first math course and for predicting those students who passed their first science course. Individually, all four predictor variables were found to be statistically significant for predicting those who had passed math, with the unweighted high school GPA and the highest math taken in high school accounting for the largest amount of unique variance. Those two variables also improved the regression model’s percentage of correctly predicting that dependent variable. The only variable that was found to be statistically significant for predicting those who had passed science was the students’ unweighted high school GPA. Overall, the results of my study have been offered as my contribution to the literature on predicting first-year student success, especially within the STEM disciplines.

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.

Contents of water, sulphur, total organic and inorganic carbon, XRF counts of Ti, S and Ca and radiocarbon ages of sediment core Co1008 from Skua Lake, Rauer Group, East Antarctica

Limited information on the East Antarctic Ice Sheet (EAIS) geometry during Marine Isotope Stage 3 (MIS 3; 60-25 ka) restricts our understanding of its behaviour during periods of climate and sea level change. Ice sheet models forced by global parameters suggest an expanded EAIS compared to the Holocene during MIS 3, but field evidence from East Antarctic coastal areas contradicts such modelling, and suggests that the ice sheet margins were no more advanced than at present. Here we present a new lake sediment record, and cosmogenic exposure results from bedrock, which confirm that Rauer Group (eastern Prydz Bay) was ice-free for much of MIS 3. We also refine the likely duration of the Last Glacial Maximum (LGM) glaciation in the region. Lacustrine and marine sediments from Rauer Group indicate the penultimate period of ice retreat predates 50 ka. The lacustrine record indicates a change from warmer/wetter conditions to cooler/drier conditions after ca. 35 ka. Substantive ice sheet re-advance, however, may not have occurred until much closer to 20 ka. Contemporary coastal areas were still connected to the sea during MIS 3, restricting the possible extent of grounded ice in Prydz Bay on the continental shelf. In contrast, relative sea levels (RSL) deduced from field evidence indicate an extra ice load averaging several hundred metres thicker ice across the Bay between 45 and 32 ka. Thus, ice must either have been thicker immediately inland (with a steeper ice profile), or there were additional ice domes on the shallow banks of the outer continental shelf. Further work is required to reconcile the differences between empirical evidence of past ice sheet histories, and the history predicted by ice sheet models from far-field temperature and sea level records.

Expertise Development in Volleyball: the Role of Early Sport Activities and Players’ Age and Height

The purpose of this study was to analyse the developmental pathway of skilled and less skilled volleyball players by focusing on the quantity and type of sporting activities, as well as their age and height in comparison to peers in those experiences. Retrospective interviews were conducted to provide a longitudinal and detailed account of sport involvement of 30 skilled and 30 less skilled volleyball players (15 male and 15 female players per group) throughout different developmental stages (stage 1: 8-12 years; stage 2: 13-16 years; stage 3: 17-20 years). Results indicated that the developmental pathway of these volleyball players (i.e. skilled and less skilled) was characterized by an early diversified sport involvement with a greater participation in sport activities during stages 1 and 2. However, skilled players specialized later in volleyball (between age 14 and 15) and performed more hours of volleyball at stage 3 (from 17 years of age onwards). Also, skilled players (male and female) were younger in both the diversified sport activities and volleyball at the later stages of development (i.e. stages 2 and 3), and skilled female players were taller than peers in those activities in the early stages of development (i.e. stages 1 and 2). The present findings suggest early diversification as a feasible pathway to reach expertise in volleyball and highlight the importance of practicing with older peers once specialization in the main sport has occurred. The findings highlight the need for coaches and sport programs to consider different stimuli existing within the training environment (i.e. characteristics of athletes, such as age and height) that influence the quality of practice and contribute to players’ expertise development.

Design and implementation of generalized topologies of time-interleaved variable bandpass Σ−Δ modulators

In this thesis, novel analog-to-digital and digital-to-analog generalized time-interleaved variable bandpass sigma-delta modulators are designed, analysed, evaluated and implemented that are suitable for high performance data conversion for a broad-spectrum of applications. These generalized time-interleaved variable bandpass sigma-delta modulators can perform noise-shaping for any centre frequency from DC to Nyquist. The proposed topologies are well-suited for Butterworth, Chebyshev, inverse-Chebyshev and elliptical filters, where designers have the flexibility of specifying the centre frequency, bandwidth as well as the passband and stopband attenuation parameters. The application of the time-interleaving approach, in combination with these bandpass loop-filters, not only overcomes the limitations that are associated with conventional and mid-band resonator-based bandpass sigma-delta modulators, but also offers an elegant means to increase the conversion bandwidth, thereby relaxing the need to use faster or higher-order sigma-delta modulators. A step-by-step design technique has been developed for the design of time-interleaved variable bandpass sigma-delta modulators. Using this technique, an assortment of lower- and higher-order single- and multi-path generalized A/D variable bandpass sigma-delta modulators were designed, evaluated and compared in terms of their signal-to-noise ratios, hardware complexity, stability, tonality and sensitivity for ideal and non-ideal topologies. Extensive behavioural-level simulations verified that one of the proposed topologies not only used fewer coefficients but also exhibited greater robustness to non-idealties. Furthermore, second-, fourth- and sixth-order single- and multi-path digital variable bandpass digital sigma-delta modulators are designed using this technique. The mathematical modelling and evaluation of tones caused by the finite wordlengths of these digital multi-path sigmadelta modulators, when excited by sinusoidal input signals, are also derived from first principles and verified using simulation and experimental results. The fourth-order digital variable-band sigma-delta modulator topologies are implemented in VHDL and synthesized on Xilinx® SpartanTM-3 Development Kit using fixed-point arithmetic. Circuit outputs were taken via RS232 connection provided on the FPGA board and evaluated using MATLAB routines developed by the author. These routines included the decimation process as well. The experiments undertaken by the author further validated the design methodology presented in the work. In addition, a novel tunable and reconfigurable second-order variable bandpass sigma-delta modulator has been designed and evaluated at the behavioural-level. This topology offers a flexible set of choices for designers and can operate either in single- or dual-mode enabling multi-band implementations on a single digital variable bandpass sigma-delta modulator. This work is also supported by a novel user-friendly design and evaluation tool that has been developed in MATLAB/Simulink that can speed-up the design, evaluation and comparison of analog and digital single-stage and time-interleaved variable bandpass sigma-delta modulators. This tool enables the user to specify the conversion type, topology, loop-filter type, path number and oversampling ratio.