Search results for: Hit probability

Authors: Cornelius Michael Ekenta, Aderonke Bashirat Mohammed, Sefi Ahmed

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The research examined the impact of flooding on food calorie intake and health challenges among smallholder farm households in Koton Karfe Local Government Area of Kogi State, Nigeria. Purposive and random sampling techniques were used to select 130 farm households in selected villages in the area. Primary data were generated through the administration of a well-structured questionnaire. Data were analyzed with descriptive statistics, Double Difference Estimator (DDE), Calorie Intake Estimation Function, t-test, and multiple regressions. The result shows that farm households lost an average of 132, 950kg of selected crops amounting to about N20m ($56, 542) loose in income. Food daily calorie intake indicates a loss of an average of 715.18Kcal, showing a significant difference in calorie intake before and after flooding (t = 2.0629) at 5% probability. Furthermore, the health challenges most prevalent during flooding were malaria fever, typhoid fever, cholera, and dysentery. The determinants of daily calorie intake were age, household size, level of income, flooding, health challenges, and food price. The study concluded that flooding had negative impacts on crop output and income, daily food calorie intact, and health challenges of a farm household in the study area. It was recommended that the State Government should make adequate and proper arrangements to relocate residents of the area at the warning of possible flooding by the National Metrological Centre and should, through the State Emergency Management Agency (SEMA), provide relieve items to the residents to cushion the effects of the flooding.

Keywords: calorie, cholera, flooding, health challenges, impact

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Authors: Athanasia Eirini Zarkadi, Despoina Balli, Olga Elpis Kolokitha

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Objective: Impacted maxillary canines are a frequent condition and a common reason for patients seeking orthodontic treatment. Their simultaneous presence with dental anomalies raises a question about their possible connection. The aim of this study was to investigate the association of maxillary impacted canines with dental anomalies. Materials and Methods: Files of 874 patients from an orthodontic private practice in Greece were evaluated for the presence of maxillary impacted canines. From this sample, a group of 97 patients (39 males and 58 females) with at least one impacted maxillary canine were selected and consisted of the study group (canine impaction group) of this study. This group was compared to a control group of 97 patients (42 males and 55 females) that was created by random selection from the initial sample without maxillary canine impaction. The impaction diagnosis was made from the panoramic radiographs and confirmed from the surgery. The association between maxillary canine impaction and dental anomalies was examined with the chi-square test. A classification tree was created to further investigate the relations between impaction and dental anomalies. The reproducibility of diagnoses was assessed by re-examining the records of 25 patients two weeks after the first examination. Results: The found associated anomalies were cone-shaped upper lateral incisors and infraocclusion of deciduous molars. There is a significant increase in the prevalence of 12,4% of distal displacement of the unerupted mandibular second premolar in the canine impaction group compared to the control group that was 7,2%. The classification tree showed that the presence of a cone-shaped maxillary lateral incisor gave rise to the probability of an impacted canine to 83,3%. Conclusions: The presence of cone-shaped maxillary lateral incisors and infraocclusion of deciduous molars can be considered valuable early risk indicators for maxillary canine impaction.

Keywords: cone-shaped maxillary lateral incisors, dental anomalies, impacted canines, infraoccluded deciduous molars

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Authors: Awdhesh Yadav, P. S. Saravanamurthy, Shaikh Tayyaba, Uma Shah, Ashok Agarwal

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Objectives: HIV interventions in India has leveraged Self-Help Group (SHG) as one of the key strategies under structural intervention to empower female sex workers (FSW) to reduce their risk exposure and vulnerability to STI/HIV. Understanding the role of SHGs in light of the evolving dynamics of sex work needs to be delved into to strategize HIV interventions among FSWs in India. This paper aims to study the HIV program outcome among the FSWs associated with SHGs and FSWs not associated with SHGs in Thane, Maharashtra. Study Design: This cross-sectional study, was undertaken from the Behavioral Tracking Survey (BTS) conducted among 503 FSWs in Thane in 2015. Two-stage probability based conventional sampling was done for selection of brothel and bar based FSWs, while Time Location Cluster (TLC) sampling was done for home, lodge and street-based sex workers. Methods: Bivariate and multivariate logistic regression were performed to compare and contrast between FSWs associated with SHG and those not associated with SHG with respect to the utilization of HIV related services by them. ‘Condom use’, ‘consistent condom use’, ‘contact with peer-educators’, ‘counseling sessions’ and ‘HIV testing’ were chosen as indicators on HIV service utilization. Results: 8% (38) of FSWs are registered with SHG; 92% aged ≥ 25 years, 47% illiterate, and 71% are currently married. The likelihood of utilizing HIV services including, knowledge on HIV/AIDS and its mode of transmission (OR:5.54; CI: 1.87-16.60; p < 0.05),accessed drop-in Centre (OR: 6.53; CI: 2.15-19.88; p < 0.10), heard about joint health camps (OR: 4.71; CI:2.12-10.46); p < 0.05), negotiated or stood up against police/broker/local goonda/clients (OR: 2.26; CI: 1.08-4.73; p < 0.05), turned away clients when they refused to use condom during sex (OR: 3.76; CI: 1.27-11.15; p < 0.05) and heard of ART (OR; 4.55; CI: 2.18-9.48; p < 0.01) were higher among FSWs associated with SHG in comparison to FSWs not associated with SHG. Conclusions: Considering the improved HIV program outcomes among FSWs associated with SHG; HIV interventions among FSWs could consider facilitating the formation of SHGs with FSWs as one of the key strategies to empower the community for ensuring better program outcomes.

Keywords: empowerment, female sex workers, HIV, Thane, self-help group

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Authors: Omran M. Kenshel, Alan J. O'Connor

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Estimating the service life of Reinforced Concrete (RC) bridge structures located in corrosive marine environments of a great importance to their owners/engineers. Traditionally, bridge owners/engineers relied more on subjective engineering judgment, e.g. visual inspection, in their estimation approach. However, because financial resources are often limited, rational calculation methods of estimation are needed to aid in making reliable and more accurate predictions for the service life of RC structures. This is in order to direct funds to bridges found to be the most critical. Criticality of the structure can be considered either form the Structural Capacity (i.e. Ultimate Limit State) or from Serviceability viewpoint whichever is adopted. This paper considers the service life of the structure only from the Structural Capacity viewpoint. Considering the great variability associated with the parameters involved in the estimation process, the probabilistic approach is most suited. The probabilistic modelling adopted here used Monte Carlo simulation technique to estimate the Reliability (i.e. Probability of Failure) of the structure under consideration. In this paper the authors used their own experimental data for the Correlation Length (CL) for the most important deterioration parameters. The CL is a parameter of the Correlation Function (CF) by which the spatial fluctuation of a certain deterioration parameter is described. The CL data used here were produced by analyzing 45 chloride profiles obtained from a 30 years old RC bridge located in a marine environment. The service life of the structure were predicted in terms of the load carrying capacity of an RC bridge beam girder. The analysis showed that the influence of SV is only evident if the reliability of the structure is governed by the Flexure failure rather than by the Shear failure.

Keywords: Chloride-induced corrosion, Monte-Carlo simulation, reinforced concrete, spatial variability

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Authors: Ting Shen, Spyros Konstantopoulos

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During the past three decades, class size effects have been a focal debate in education. The idea of having smaller class is enormously popular among parents, teachers and policy makers. The rationale of its popularity is that small classroom could provide a better learning environment in which there would be more teacher-pupil interaction and more individualized instruction. This early stage benefits would also have a long-term positive effect. It is a common belief that reducing class size may result in increases in student achievement. However, the empirical evidence about class-size effects from experimental or quasi-experimental studies has been mixed overall. This study sheds more light on whether class size reduction impacts reading achievement in eight European countries: Bulgaria, Germany, Hungary, Italy, Lithuania, Romania, Slovakia, and Slovenia. We examine class size effects on reading achievement using national probability samples of fourth graders. All eight European countries had participated in the Progress in International Reading Literacy Study (PIRLS) in 2001, 2006 and 2011. Methodologically, the quasi-experimental method of instrumental variables (IV) has been utilized to facilitate causal inference of class size effects. Overall, the results indicate that class size effects on reading achievement are not significant across countries and years. However, class size effects are evident in Romania where reducing class size increases reading achievement. In contrast, in Germany, increasing class size seems to increase reading achievement. In future work, it would be valuable to evaluate differential class size effects for minority or economically disadvantaged student groups or low- and high-achievers. Replication studies with different samples and in various settings would also be informative. Future research should continue examining class size effects in different age groups and countries using rich international databases.

Keywords: class size, reading achievement, instrumental variables, PIRLS

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Authors: Ratna Kuswardani

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This paper aims to study the impact of recent Global Financial Crisis (GFC) on 6 selected emerging Asian economies (Indonesia, Malaysia, Thailand, Philippines, Singapore, and South Korea). We first figure out the contagion of GFC from the US and Europe to the selected emerging Asian countries by studying the tail dependence of market stock returns between those countries. We apply the concept of Extreme Value Theory (EVT) to model the dependence between multiple returns series of variables under examination. We explore the factors causing the contagion between the regions. We find dependencies between markets that are influenced by their size, especially for large markets in emerging Asian countries that tend to have a higher dependency to the market in the more advanced country such as the U.S. and some countries in Europe. The results also suggest that the dependencies between market returns and bank stock returns in the same region tend to be higher than dependencies between these returns across two different regions. We extend our analysis by studying the impact of GFC on the systemic in the banking system. We also find that larger institution has more dependencies with the market stock, suggesting that larger size bank can cause disruption in the market. Further, the higher probability of extreme loss can be seen during the crisis period, which is shown by the non-linear dependency between the pre-crisis and the post-crisis period. Finally, our analysis suggests that systemic risk appears in the domestic banking systems in emerging Asia, as shown by the extreme dependencies within banks in the system. Overall, our results provide caution to policy makers and investors alike on the possible contagion of the impact of global financial crisis across different markets.

Keywords: contagion, extreme value theory, global financial crisis, systemic risk

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Authors: A. B. M. Rezaul Islam, Ernur Karadogan

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Shape memory alloys (SMAs) are known for their shape memory effect and pseudoelasticity behavior. Their thermomechanical behaviors are modeled by numerous researchers using microscopic thermodynamic and macroscopic phenomenological point of view. Tanaka, Liang-Rogers and Ivshin-Pence models are some of the most popular SMA macroscopic phenomenological constitutive models. They describe SMA behavior in terms of stress, strain and temperature. These models involve material parameters and they have associated uncertainty present in them. At different operating temperatures, the uncertainty propagates to the output when the material is subjected to loading followed by unloading. The propagation of uncertainty while utilizing these models in real-life application can result in performance discrepancies or failure at extreme conditions. To resolve this, we used probabilistic approach to perform the sensitivity and uncertainty analysis of Tanaka, Liang-Rogers, and Ivshin-Pence models. Sobol and extended Fourier Amplitude Sensitivity Testing (eFAST) methods have been used to perform the sensitivity analysis for simulated isothermal loading/unloading at various operating temperatures. As per the results, it is evident that the models vary due to the change in operating temperature and loading condition. The average and stress-dependent sensitivity indices present the most significant parameters at several temperatures. This work highlights the sensitivity and uncertainty analysis results and shows comparison of them at different temperatures and loading conditions for all these models. The analysis presented will aid in designing engineering applications by eliminating the probability of model failure due to the uncertainty in the input parameters. Thus, it is recommended to have a proper understanding of sensitive parameters and the uncertainty propagation at several operating temperatures and loading conditions as per Tanaka, Liang-Rogers, and Ivshin-Pence model.

Keywords: constitutive models, FAST sensitivity analysis, sensitivity analysis, sobol, shape memory alloy, uncertainty analysis

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Authors: Maria I. Nuñez-Hernández, Maria L. Riesco

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Background: Exclusive breastfeeding (EBF) up to 6 months old infant have been considered one of the most important factors in the overall development of children. Nevertheless, as resources are scarce, it is essential to identify the most vulnerable groups that have major risk of EBF abandonment, in order to deliver the best strategies. Children of adolescent mothers are within these groups. Aims: To determine the EBF abandonment rate among adolescent mothers and to analyze the associated factors. Methods: Prospective cohort study of adolescent mothers in the southern area of Santiago, Chile, conducted in primary care services of public health system. The cohort was established from 2014 to 2015, with a sample of 105 adolescent mothers and their children at 2 months of life. The inclusion criteria were: adolescent mother from 14 to 19 years old; not twin babies; mother and baby leaving the hospital together after birthchild; correct attachment of the baby to the breast; no difficulty understanding the Spanish language or communicating. Follow-up was performed at 4 and 6 months old infant. Data were collected by interviews, considering EBF as breastfeeding only, without adding other milk, tea, juice, water or other product that not breast milk, except drugs. Data were analyzed by descriptive and inferential statistics, by Kaplan-Meier estimator and Log-Rank test, admitting the probability of occurrence of type I error of 5% (p-value = 0.05). Results: The cumulative EBF abandonment rate at 2, 4 and 6 months was 33.3%, 52.2% and 63.8%, respectively. Factors associated with EBF abandonment were maternal perception of the quality of milk as poor (p < 0.001), maternal perception that the child was not satisfied after breastfeeding (p < 0.001), use of pacifier (p < 0.001), maternal consumption of illicit drugs after delivery (p < 0.001), mother return to school (p = 0.040) and presence of nipple trauma (p = 0.045). Conclusion: EBF abandonment rate was higher in the first 4 months of life and is superior to the population of women who breastfeed. Among the EBF abandonment factors, one of them is related to the adolescent condition, and two are related to the maternal subjective perception.

Keywords: adolescent, breastfeeding, midwifery, nursing

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Authors: Dmytro Zubov, Francesco Volponi

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In this paper, D-Wave quantum computing Ising model is used for the forecasting of positive extremes of daily mean air temperature. Forecast models are designed with two to five qubits, which represent 2-, 3-, 4-, and 5-day historical data respectively. Ising model’s real-valued weights and dimensionless coefficients are calculated using daily mean air temperatures from 119 places around the world, as well as sea level (Aburatsu, Japan). In comparison with current methods, this approach is better suited to predict heat wave values because it does not require the estimation of a probability distribution from scarce observations. Proposed forecast quantum computing algorithm is simulated based on traditional computer architecture and combinatorial optimization of Ising model parameters for the Ronald Reagan Washington National Airport dataset with 1-day lead-time on learning sample (1975-2010 yr). Analysis of the forecast accuracy (ratio of successful predictions to total number of predictions) on the validation sample (2011-2014 yr) shows that Ising model with three qubits has 100 % accuracy, which is quite significant as compared to other methods. However, number of identified heat waves is small (only one out of nineteen in this case). Other models with 2, 4, and 5 qubits have 20 %, 3.8 %, and 3.8 % accuracy respectively. Presented three-qubit forecast model is applied for prediction of heat waves at other five locations: Aurel Vlaicu, Romania – accuracy is 28.6 %; Bratislava, Slovakia – accuracy is 21.7 %; Brussels, Belgium – accuracy is 33.3 %; Sofia, Bulgaria – accuracy is 50 %; Akhisar, Turkey – accuracy is 21.4 %. These predictions are not ideal, but not zeros. They can be used independently or together with other predictions generated by different method(s). The loss of human life, as well as environmental, economic, and material damage, from extreme air temperatures could be reduced if some of heat waves are predicted. Even a small success rate implies a large socio-economic benefit.

Keywords: heat wave, D-wave, forecast, Ising model, quantum computing

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Authors: Karolina Patora

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This article investigates liquidity risk management by banks, which has gained significant importance since the global financial crisis of 2008. The issue is of particular interest for countries like Poland, in which foreign capital plays a dominant role. Such an ownership structure poses certain risks to the local banking sector, which faces an increased probability of the withdrawal of funding or assets’ transfers abroad in case of a crisis. Both these factors can have a detrimental influence on the liquidity position of foreign-owned banks and hence negatively affect the financial stability of the whole banking sector. The aim of this study is to evaluate the impact of a dominating share of foreign investors in the Polish banking sector on the liquidity position of commercial banks. The study hypothesizes that the ownership structure of the Polish banking sector, in which there are banks predominantly controlled by foreign investors, does not pose a threat to the liquidity position of Polish banks. A supplementary research hypothesis is that the liquidity risk profile of foreign-owned banks differs from that of domestic banks. The sample consists of 14 foreign-owned banks and 5 domestic banks owned by local investors, which together constitute approximately 87% of the banking sector’s assets. The data covers the period of 2004–2014. The results of the regression models show no evidence of significant differences in terms of the dynamics of changes of the liquidity buffers between the foreign-owned and domestic banks, although the signs of the coefficients might suggest that the foreign-owned banks were decreasing the holdings of liquid assets at a slower pace over the examined period, compared to the domestic banks. However, no proof of the statistical significance of these findings has been found. The supplementary research hypothesis that the liquidity risk profile of foreign-controlled banks differs from that of domestic banks was rejected.

Keywords: foreign-owned banks, liquidity position, liquidity risk, financial stability

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Authors: Cruz Queen Allysa Rose, Bautista Joymeeh Anne, Lantoria Kaye, Barretto Katya Louise

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The study presents the preferences of passengers on the quality of service provided by the two airline check-in methods currently present in airports-traditional counter check-in and common-use self-service kiosks. Since a study has shown that airlines perceive self-service kiosks alone are sufficient enough to ensure adequate services and customer satisfaction, and in contrast, agents and passengers stated that it alone is not enough and that human interaction is essential. In reference with former studies that established opposing ideas about the choice of the more favorable airline check-in method to employ, it is the purpose of this study to present a recommendation that shall somehow fill-in the gap between the conflicting ideas by means of comparing the perceived quality of service through the RATER model. Furthermore, this study discusses the major competencies present in each method which are supported by the theories–FIRO Theory of Needs upholding the importance of inclusion, control and affection, and the Queueing Theory which points out the discipline of passengers and the length of the queue line as important factors affecting quality service. The findings of the study were based on the data gathered by the researchers from selected Thomasian third year and fourth year college students currently enrolled in the first semester of the academic year 2014-2015, who have already experienced both airline check-in methods through the implication of a stratified probability sampling. The statistical treatments applied in order to interpret the data were mean, frequency, standard deviation, t-test, logistic regression and chi-square test. The final point of the study revealed that there is a greater effect in passenger preference concerning the satisfaction experienced in common-use self-service kiosks in comparison with the application of the traditional counter check-in.

Keywords: traditional counter check-in, common-use self-service Kiosks, airline check-in methods

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Authors: Yehya Rasool, Mohit Agrawal

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The site characterization and site response analysis are the crucial steps for reliable seismic microzonation of an area. So, the basic parameters involved in these fundamental steps are required to be chosen properly in order to efficiently characterize the vulnerable sites of the study region. In this study, efforts are made to delineate the variations in the physical parameter of the soil for the summer and monsoon seasons of the year (2021) by using Horizontal-to-Vertical Spectral Ratios (HVSRs) recorded at five sites of the Indian Institute of Technology (Indian School of Mines), Dhanbad, Jharkhand, India. The data recording at each site was done in such a way that less amount of anthropogenic noise was recorded at each site. The analysis has been done for five seismic parameters like predominant frequency, H/V ratio, the phase velocity of Rayleigh waves, shear wave velocity (Vs), compressional wave velocity (Vp), and Poisson’s ratio for both the seasons of the year. From the results, it is observed that these parameters majorly vary drastically for the upper layers of soil, which in turn may affect the amplification ratios and probability of exceedance obtained from seismic hazard studies. The HVSR peak comes out to be higher in monsoon, with a shift in predominant frequency as compared to the summer season of the year 2021. Also, the drastic reduction in shear wave velocity (up to ~10 m) of approximately 7%-15% is also perceived during the monsoon period with a slight decrease in compressional wave velocity. Generally, the increase in the Poisson ratios is found to have higher values during monsoon in comparison to the summer period. Our study may be very beneficial to various agricultural and geotechnical engineering projects.

Keywords: HVSR, shear wave velocity profile, Poisson ratio, microtremor data

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Authors: Dorna Kargar, Mehrasa Masih

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Due to its special geological and geographical conditions, Iran has always been exposed to various natural hazards. Earthquake is one of the natural hazards with random nature that can cause significant financial damages and casualties. This is a serious threat, especially in areas with active faults. Therefore, considering the population density in some parts of the country, locating and zoning high-risk areas are necessary and significant. In the present study, seismic hazard assessment via probabilistic and deterministic method for Tehran, the capital of Iran, which is located in Alborz-Azerbaijan province, has been done. The seismicity study covers a range of 200 km from the north of Tehran (X=35.74° and Y= 51.37° in LAT-LONG coordinate system) to identify the seismic sources and seismicity parameters of the study region. In order to identify the seismic sources, geological maps at the scale of 1: 250,000 are used. In this study, we used Kijko-Sellevoll's method (1992) to estimate seismicity parameters. The maximum likelihood estimation of earthquake hazard parameters (maximum regional magnitude Mmax, activity rate λ, and the Gutenberg-Richter parameter b) from incomplete data files is extended to the case of uncertain magnitude values. By the combination of seismicity and seismotectonic studies of the site, the acceleration with antiseptic probability may happen during the useful life of the structure is calculated with probabilistic and deterministic methods. Applying the results of performed seismicity and seismotectonic studies in the project and applying proper weights in used attenuation relationship, maximum horizontal and vertical acceleration for return periods of 50, 475, 950 and 2475 years are calculated. Horizontal peak ground acceleration on the seismic bedrock for 50, 475, 950 and 2475 return periods are 0.12g, 0.30g, 0.37g and 0.50, and Vertical peak ground acceleration on the seismic bedrock for 50, 475, 950 and 2475 return periods are 0.08g, 0.21g, 0.27g and 0.36g.

Keywords: peak ground acceleration, probabilistic and deterministic, seismic hazard assessment, seismicity parameters

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Authors: Ileen Van den Berg, Reinier J. Daals, Chris E. M. Heuberger, Sven P. Hildering, Bob E. Van Maris, Carla M. Smulders, Rafael Aránguiz

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Chile is located along the subduction zone of the Nazca plate beneath the South American plate, where large earthquakes and tsunamis have taken place throughout history. The last significant earthquake (Mw 8.2) occurred in September 2015 and generated a destructive tsunami, which mainly affected the city of Coquimbo (71.33°W, 29.96°S). The inundation area consisted of a beach, damaged seawall, damaged railway, wetland and old neighborhood; therefore, local authorities started a reconstruction process immediately after the event. Moreover, a seismic gap has been identified in the same area, and another large event could take place in the near future. The present work proposed an integrated tsunami reconstruction plan for the city of Coquimbo that considered several variables such as safety, nature & recreation, neighborhood welfare, visual obstruction, infrastructure, construction process, and durability & maintenance. Possible future tsunami scenarios are simulated by means of the Non-hydrostatic Evolution of Ocean WAVEs (NEOWAVE) model with 5 nested grids and a higher grid resolution of ~10 m. Based on the score from a multi-criteria analysis, the costs of the alternatives and a preference for a multifunctional solution, the alternative that includes an elevated coastal road with floodgates to reduce tsunami overtopping and control the return flow of a tsunami was selected as the best solution. It was also observed that the wetlands are significantly restored to their former configuration; moreover, the dynamic behavior of the wetlands is stimulated. The numerical simulation showed that the new coastal protection decreases damage and the probability of loss of life by delaying tsunami arrival time. In addition, new evacuation routes and a smaller inundation zone in the city increase safety for the area.

Keywords: tsunami, Coquimbo, Chile, reconstruction, numerical simulation

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Authors: Bahram Soltani, Louai Ghazieh

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The responsibility has a big importance further to the financial crisis and the various pressures, which companies face their duties. The main objective of this study is to explain the variation of mechanisms of the responsibility of the manager in the company among the advanced capitalist economies. Then we study the impact of these mechanisms on the performance and the value creation in European companies. To reach our goal, we established a final sample composed on average of 284 French, British and German companies quoted in stock exchanges with 2272 annual reports examined during the period from 2005 to 2012. We examined at first the link of causalities between the determining-mechanisms bound to the company such as the characteristics of the board of directors, the composition of the shareholding and the ethics of the company on one side and the profitability of the company on the other side. The results show that the smooth running of the board of directors and its specialist committees are very important determinants of the responsibility of the managers who impact positively the performance and the value creation in the company. Furthermore, our results confirm that the presence of a solid ethical environment within the company will be effective to increase the probability that the managers realize ethical choices in the organizational decision-making. At the second time, we studied the impact of the determining mechanisms bound to the function and to the profile of manager to know its relational links, his remuneration, his training, his age and his experiences about the performance and the value creation in the company. Our results highlight the existence of a negative relation between the relational links of the manager, his very high remuneration and the general profitability of the company. This study is a contribution to the literature on the determining mechanisms of company director's responsibility (Accountability). It establishes an empirical and comparative analysis between three influential countries of Europe, to know France, the United Kingdom and Germany.

Keywords: leaders, company’s performance, accountability mechanisms, corporate governance, value creation of firm, financial crisis

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Authors: Muner M. B. Mohamed, Vipin Varghese, Dustin Chalmers, Khalid M. G. Mohammed, Juan Carlos Q. Velez

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Background: Urinary waxy casts (uWxC) are traditionally described in textbooks as indicative of chronic renal parenchymal disease. However, data supporting this contention is lacking. uWxC can be seen in the context of various renal syndromes, including acute kidney injury, chronic kidney disease, rapidly progressive glomerulonephritis (GN), and nephrotic syndrome. Thus, we investigated the correlation between the identification of uWxC and renal pathological findings. Methods: We prospectively collected data of patients seen in nephrology consultation with a urine specimen subjected to the microscopic examination of the urinary sediment (MicrExUrSed) over a 3-year period. Within this cohort, we identified cases in which a kidney biopsy was concomitantly performed. We assessed the association of uWxC with glomerular or tubular pathology and with chronicity [interstitial fibrosis and tubular atrophy (IFTA) and glomerular obsolescence (GO)]. Results: Among 683 patients with MicrExUrSed,103 (15%) underwent kidney biopsy and were included. The mean age was 55 years, 51% women, 50% white, and 38% self-identified black. Median serum creatinine was 3.2 (0-7-15.6) mg/dL and not significantly different between those with and without uWxC (4.7 vs 3.8 mg/dL, p=0.13). uWxC was identified in 35 (34%) cases. A glomerulopathy was diagnosed in 79 (77%). Among those with uWxC (n=35), a glomerulopathy was more likely to be found with concomitant acute tubular injury (ATI) than without ATI (57% vs. 23%, p=0.0006), whereas among those without uWxC, glomerulopathies were found with or without concomitant ATI with similar frequency (41% vs. 34%, p=0.48). Overall (n=103), more patients with uWxC had ≥ 20% IFTA compared to those without uWxC (74% vs 51%, p=0.03). Among those with glomerulopathy (n=79), more patients with uWxC had ≥ 20% IFTA compared to those without uWxC (89% vs. 56%, p=0.004). uWxC did not correlate with GO. Conclusion: Identification of uWxC denotes a greater likelihood of finding evidence of ATI superimposed with a glomerulopathy rather than finding an isolated glomerular lesion. uWxC is associated with a greater probability of finding ≥ 20% IFTA in a kidney biopsy specimen, particularly in those with a glomerular pathology. This observation may help clinicians weigh on the suitability of a kidney biopsy when chronicity or coexistence of ATI is in question.

Keywords: waxy cast, kidney biopsy, acute tubular injury, glomerulopathy

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Authors: Okwara O. S., Osunsina I. O. O., Pitan O. R., Afolabi C. G.

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Rice (Oryza sativa L.) belongs to the family poaceae and has become the most popular food. Globally, this crop is been faced with the menace of vertebrate pests, of which birds and rodents are the most implicated. The study avian and rodents’ infestations and the evaluation of attributable losses was carried out in 2020 and 2021 with the objectives of identifying the types of bird and rodent species associated with lowland rice and to determine the infestation levels, damage intensity, and the crop loss induced by these pests. The experiment was laid out in a split plot arrangement fitted into a Randomized Complete Block Design (RCBD), with the main plots being protected and unprotected groups and the sub-plots being four rice varieties, Ofada, WITA-4, NERICA L-34, and Arica-3. Data collection was done over a 16-week period, and the data obtained were transformed using square root transformation model before Analysis of Variance (ANOVA) was done at 5% probability level. The results showed the infestation levels of both birds and rodents across all the treatment means of thevarieties as not significantly different (p > 0.05) in both seasons. The damage intensity by these pests in both years were also not significantly different (p > 0.05) among the means of the varieties, which explains the diverse feeding nature of birds and rodents when it comes to infestations. The infestation level under the protected group was significantly lower (p < 0.05) than the infestation level recorded under the unprotected group.Consequently, an estimated crop loss of 91.94 % and 90.75 % were recorded in 2020 and 2021, respectively, andthe identified pest birds were Ploceus melanocephalus, Ploceus cuculatus, and Spermestes cucullatus. Conclusively, vertebrates pest cause damage to lowland rice which could result to a high percentage crop loss if left uncontrolled.

Keywords: pests, infestations, evaluation, losses, rodents, avian

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Authors: Leonard Chimaobi Agim, Charles Arinzechukwu Igwe, Emmanuel Uzoma Onweremadu, Gabreil Osuji

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Soil erosion has been linked to stream sedimentation, ecosystem degradation, and loss of soil nutrients. A study was conducted to evaluate the effect of some organic amendment on sediment yield, splash loss, and runoff of soils of selected parent materials in southeastern Nigeria. A total of 20 locations, five from each of four parent materials namely: Asu River Group (ARG), Bende Ameki Group (BAG), Coastal Plain Sand (CPS) and Falsebedded Sandstone (FBS) were used for the study. Collected soil samples were analyzed with standard methods for the initial soil properties. Rainfall simulation at an intensity of 190 mm hr-1was conducted for 30 minutes on the soil samples at both the initial stage and after amendment to obtain erosion parameters. The influence of parent material on sediment yield, splash loss and runoff based on rainfall simulation was tested for using one way analyses of variance, while the influence of organic material and their combinations were a factorially fitted in a randomized complete block design. The organic amendments include; goat dropping (GD), poultry dropping (PD), municipal solid waste (MSW) and their combinations (COA) applied at four rates of 0, 10, 20 and 30 t ha-1 respectively. Data were analyzed using analyses of variance suitable for a factorial experiment. Significant means were separated using LSD at 5 % probability levels. Result showed significant (p ≤ 0.05) lower values of sediment yield, splash loss and runoff following amendment. For instance, organic amendment reduced sediment yield under wet and dry runs by 12.91 % and 26.16% in Ishiagu, 40.76% and 45.67%, in Bende, 16.17% and 50% in Obinze and 22.80% and 42.35% in Umulolo respectively. Goat dropping and combination of amendment gave the best results in reducing sediment yield.

Keywords: organic amendment, parent material, rainfall simulation, soil erosion

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Authors: N. Harun, E. E. Masiren, W. H. W. Ibrahim, F. Adam

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Amine absorption process is an approach for mitigation of CO2 from flue gas that produces from power plant. This process is the most common system used in chemical and oil industries for gas purification to remove acid gases. On the challenges of this process is high energy requirement for solvent regeneration to release CO2. In the past few years, mixed alkanolamines have received increasing attention. In most cases, the mixtures contain N-methyldiethanolamine (MDEA) as the base amine with the addition of one or two more reactive amines such as PZ. The reason for the application of such blend amine is to take advantage of high reaction rate of CO2 with the activator combined with the advantages of the low heat of regeneration of MDEA. Several experimental and simulation studies have been undertaken to understand this process using blend MDEA/PZ solvent. Despite those studies, the mechanism of CO2 absorption into the aqueous MDEA is not well understood and available knowledge within the open literature is limited. The aim of this study is to investigate the intermolecular interaction of the blend MDEA/PZ using Molecular Dynamics (MD) simulation. MD simulation was run under condition 313K and 1 atm using NVE ensemble at 200ps and NVT ensemble at 1ns. The results were interpreted in term of Radial Distribution Function (RDF) analysis through two system of interest i.e binary and tertiary. The binary system will explain the interaction between amine and water molecule while tertiary system used to determine the interaction between the amine and CO2 molecule. For the binary system, it was observed that the –OH group of MDEA is more attracted to water molecule compared to –NH group of MDEA. The –OH group of MDEA can form the hydrogen bond with water that will assist the solubility of MDEA in water. The intermolecular interaction probability of –OH and –NH group of MDEA with CO2 in blended MDEA/PZ is higher than using single MDEA. This findings show that PZ molecule act as an activator to promote the intermolecular interaction between MDEA and CO2.Thus, blend of MDEA with PZ is expecting to increase the absorption rate of CO2 and reduce the heat regeneration requirement.

Keywords: amine absorption process, blend MDEA/PZ, CO2 capture, molecular dynamic simulation, radial distribution function

Procedia PDF Downloads 270

Authors: Xiaomin Zhong, Alexander Pate, Ya-Ting Yang, Ali Fahmi, Darren M. Ashcroft, Ben Goldacre, Brian Mackenna, Amir Mehrkar, Sebastian C. J. Bacon, Jon Massey, Louis Fisher, Peter Inglesby, Kieran Hand, Tjeerd van Staa, Victoria Palin

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Background: This study aimed to predict risks of potentially inappropriate antibiotic type and repeat prescribing and assess changes during COVID-19. Methods: With the approval of NHS England, we used the OpenSAFELY platform to access the TPP SystmOne electronic health record (EHR) system and selected patients prescribed antibiotics from 2019 to 2021. Multinomial logistic regression models predicted the patient’s probability of receiving an inappropriate antibiotic type or repeating the antibiotic course for each common infection. Findings: The population included 9.1 million patients with 29.2 million antibiotic prescriptions. 29.1% of prescriptions were identified as repeat prescribing. Those with same-day incident infection coded in the EHR had considerably lower rates of repeat prescribing (18.0%), and 8.6% had a potentially inappropriate type. No major changes in the rates of repeat antibiotic prescribing during COVID-19 were found. In the ten risk prediction models, good levels of calibration and moderate levels of discrimination were found. Important predictors included age, prior antibiotic prescribing, and region. Patients varied in their predicted risks. For sore throat, the range from 2.5 to 97.5th percentile was 2.7 to 23.5% (inappropriate type) and 6.0 to 27.2% (repeat prescription). For otitis externa, these numbers were 25.9 to 63.9% and 8.5 to 37.1%, respectively. Interpretation: Our study found no evidence of changes in the level of inappropriate or repeat antibiotic prescribing after the start of COVID-19. Repeat antibiotic prescribing was frequent and varied according to regional and patient characteristics. There is a need for treatment guidelines to be developed around antibiotic failure and clinicians provided with individualised patient information.

Keywords: antibiotics, infection, COVID-19 pandemic, antibiotic stewardship, primary care

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Authors: Debasis Sarkar, Jatan Talati

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This paper is an attempt to develop an Integrated Mass Rapid Transit System (MRTS) for a smart city project in Western India. Integrated transportation is one of the enablers of smart transportation for providing a seamless intercity as well as regional level transportation experience. The success of a smart city project at the city level for transportation is providing proper integration to different mass rapid transit modes by way of integrating information, physical, network of routes fares, etc. The methodology adopted for this study was primary data research through questionnaire survey. The respondents of the questionnaire survey have responded on the issues about their perceptions on the ways and means to improve public transport services in urban cities. The respondents were also required to identify the factors and attributes which might motivate more people to shift towards the public mode. Also, the respondents were questioned about the factors which they feel might restrain the integration of various modes of MRTS. Furthermore, this study also focuses on developing a utility equation for respondents with the help of multiple linear regression analysis and its probability to shift to public transport for certain factors listed in the questionnaire. It has been observed that for shifting to public transport, the most important factors that need to be considered were travel time saving and comfort rating. Also, an Integrated MRTS can be obtained by combining metro rail with BRTS, metro rail with monorail, monorail with BRTS and metro rail with Indian railways. Providing a common smart card to transport users for accessing all the different available modes would be a pragmatic solution towards integration of the available modes of MRTS.

Keywords: mass rapid transit systems, smart city, metro rail, bus rapid transit system, multiple linear regression, smart card, automated fare collection system

Procedia PDF Downloads 247

Authors: Sonia Barbouchi, Meriem Samcha

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Scale deposition during water injection into aquifer of oil reservoirs is a serious problem experienced in the oil production industry. One of the primary causes of scale formation and injection well plugging is mixing two waters which are incompatible. Considered individually, the waters may be quite stable at system conditions and present no scale problems. However, once they are mixed, reactions between ions dissolved in the individual waters may form insoluble products. The purpose of this study is to identify the causes of well plugging in a southern Tunisian oilfield, where fresh water has been injected into the producing wells to counteract the salinity of the formation waters and inhibit the deposition of halite. X-ray diffraction (XRD) mineralogical analysis has been carried out on scale samples collected from the blocked well. Two samples collected from both formation water and injected water were analysed using inductively coupled plasma atomic emission spectroscopy, ion chromatography and other standard laboratory techniques. The results of complete waters analysis were the typical input parameters, to determine scaling tendency. Saturation indices values related to CaCO3, CaSO4, BaSO4 and SrSO4 scales were calculated for the water mixtures at different share, under various conditions of temperature, using a computerized scale prediction model. The compatibility study results showed that mixing the two waters tends to increase the probability of barite deposition. XRD analysis confirmed the compatibility study results, since it proved that the analysed deposits consisted predominantly of barite with minor galena. At the studied temperatures conditions, the tendency for barite scale is significantly increasing with the increase of fresh water share in the mixture. The future scale inhibition and removal strategies to be implemented in the concerned oilfield are being derived in a large part from the results of the present study.

Keywords: compatibility study, produced water, scaling, water injection

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Authors: Yu-Ching Cheng, Yi-Kai Juan, Daniel Castro

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Energy consumption of buildings has been an increasing concern for researchers and practitioners in the last decade. Sustainable building renovation can reduce energy consumption and carbon dioxide emissions; meanwhile, it also can extend existing buildings useful life and facilitate environmental sustainability while providing social and economic benefits to the society. School buildings are different from other designed spaces as they are more crowded and host the largest portion of daily activities and occupants. Strategies that focus on reducing energy use but also improve the students’ learning environment becomes a significant subject in sustainable school buildings development. A decision model is developed in this study to solve complicated and large-scale combinational, discrete and determinate problems such as school renovation projects. The task of this model is to automatically search for the most cost-effective (lower cost and higher quality) renovation strategies. In this study, the search process of optimal school building renovation solutions is by nature a large-scale zero-one programming determinate problem. A* is suitable for solving deterministic problems due to its stable and effective search process, and genetic algorithms (GA) provides opportunities to acquire global optimal solutions in a short time via its indeterminate search process based on probability. These two algorithms are combined in this study to consider trade-offs between renovation cost and improved quality, this decision model is able to evaluate current school environmental conditions and suggest an optimal scheme of sustainable school buildings renovation strategies. Through adoption of this decision model, school managers can overcome existing limitations and transform school buildings into spaces more beneficial to students and friendly to the environment.

Keywords: decision model, school buildings, sustainable renovation, genetic algorithm, A* search algorithm

Procedia PDF Downloads 105

Authors: Luksanaporn Krungkraipetch

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Currently, surgery is the only known effective treatment for pterygium. In certain groups, the probability of recurrence after basic sclera excision is very significant. Tissue grafting is substantially more time-consuming and challenging than keeping the sclera uncovered, but it reduces the chance of recurrence. Conjunctival autograft surgery is older than amniotic membrane graft surgery. The purpose of this study was to compare pterygium surgery with conjunctival autograft against an amniotic membrane transplant. In the study, a randomized controlled trial was used. Four cases were ruled out (two for failing to meet inclusion criteria and the other for refusing to participate). Group I (n = 40) received the intervention, whereas Group II (n = 40) served as the control. Both descriptive and inferential statistical approaches were used, including data analysis and data analysis statistics. The descriptive statistics analysis covered basic pterygium surgery information as well as the risk of recurrent pterygium. As an inferential statistic, the chi-square was used. A p-value of 0.05 is statistically significant. The findings of this investigation were the majority of patients in Group I were female (70.0%), aged 41–60 years, had no underlying disease (95.0%), and had nasal pterygium (97.5%). The majority of Group II patients were female (60.0%), aged 41–60 years, had no underlying disease (97.5%) and had nasal pterygium (97.5%). Group I had no recurrence of pterygium after surgery, but Group II had a 7.5% recurrence rate. Typically, the recurrence time is twelve months. The majority of pterygium recurrences occur in females (83.3%), between the ages of 41 and 60 (66.7%), with no underlying disease. The recurrence period is typically six months (60%) and a nasal pterygium site (83.3%). Pterygium recurrence after surgery is associated with nasal location (p =.002). 16.7% of pterygium surgeries result in complications; one woman with nasal pterygium underwent autograft surgery six months later. The presence of granulation tissue at the surgical site is a mild complication. A pterygium surgery recurrence rate comparison of conjunctival autograft and amniotic membrane transplantation revealed that conjunctival autograft had a higher recurrence rate than amniotic membrane transplantation (p =.013).

Keywords: pterygium, pterygium surgery, conjunctival autograft, amniotic membrane transplantation

Procedia PDF Downloads 49

Authors: O. J. Ajayi, J. H. Tsado, F. Olah

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The study analyzed the effect of information and communication technology (ICT) usage on cassava farmers in Otukpo local government area of Benue state, Nigeria. Primary data was collected from 120 randomly selected cassava farmers using multi-stage sampling technique. A structured questionnaire and interview schedule was employed to generate data. Data were analyzed using descriptive (frequency, mean and percentage) and inferential statistics (OLS (ordinary least square) and Chi-square). The result revealed that majority (78.3%) were within the age range of 21-50 years implying that the respondents were within the active age for maximum production. 96.8% of the respondents had one form of formal education or the other. The sources of ICT facilities readily available in area were radio(84.2%), television(64.2%) and mobile phone(90.8%) with the latter being the most relied upon for cassava farming. Most of the farmers were aware (98.3%) and had access (95.8%) to these ICT facilities. The dependence on mobile phone and radio were highly relevant in cassava stem selection, land selection, land preparation, cassava planting technique, fertilizer application and pest and disease management. The value of coefficient of determination (R2) indicated an 89.1% variation in the output of cassava farmers explained by the inputs indicated in the regression model implying that, there is a positive and significant relationship between the inputs and output. The results also indicated that labour, fertilizer and farm size were significant at 1% level of probability while ICT use was significant at 10%. Further findings showed that finance (78.3%) was the major constraint associated with ICT use. Recommendations were made on strengthening the use of ICT especially contemporary ones like the computer and internet among farmers for easy information sourcing which can boost agricultural production, improve livelihood and subsequently food security. This may be achieved by providing credit or subsidies and information centres like telecentres and cyber cafes through government assistance or partnership.

Keywords: ICT, cassava farmers, inputs, output

Procedia PDF Downloads 288

Authors: Min Hae Song, Jooyong Park

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Even though assessment using information and communication technology will most likely lead the future of educational assessment, there is little research on this topic. Computerized assessment will not only cut costs but also measure students' performance in ways not possible before. In this context, this study introduces a tool which can overcome the problems of multiple choice tests. Multiple-choice tests (MC) are efficient in automatic grading, however structural problems of multiple-choice tests allow students to find the correct answer from options even though they do not know the answer. A computerized modified multiple-choice testing system (CMMT) was developed using the interactivity of computers, that presents questions first, and options later for a short time when the student requests for them. This study was conducted to find out whether penalizing for wrong answers in CMMT could lower random guessing. In this study, we checked whether students knew the answers by having them respond to the short-answer tests before choosing the given options in CMMT or MC format. Ninety-four students were tested with the directions that they will be penalized for wrong answers, but not for no response. There were 4 experimental conditions: two conditions of high or low percentage of penalizing, each in traditional multiple-choice or CMMT format. In the low penalty condition, the penalty rate was the probability of getting the correct answer by random guessing. In the high penalty condition, students were penalized at twice the percentage of the low penalty condition. The results showed that the number of no response was significantly higher for the CMMT format and the number of random guesses was significantly lower for the CMMT format. There were no significant between the two penalty conditions. This result may be due to the fact that the actual score difference between the two conditions was too small. In the discussion, the possibility of applying CMMT format tests while penalizing wrong answers in actual testing settings was addressed.

Keywords: computerized modified multiple choice test format, multiple-choice test format, penalizing, test format

Procedia PDF Downloads 151

Authors: Yasir Ali Soomro

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Companies that demonstrate corporate social responsibilities (CSR) are more likely to withstand any downturn or crises because of the trust built with stakeholders. Many firms are utilizing CSR marketing to improve the interactions with their various stakeholders, mainly the consumers. Most previous research on CSR has focused on the impact of CSR on customer responses and behaviors toward a company. As online food ordering and grocery shopping remains inevitable. This study will investigate structural relationships among consumer positive emotions (CPE) and negative emotions (CNE), Corporate Reputation (CR), Customer Trust (CT), Brand Image (BI), and Brand attitude (BA) on behavioral outcomes such as Online purchase intention (OPI) and Word of mouth (WOM) in retail grocery and food restaurants setting. Hierarchy of Effects Model will be used as theoretical, conceptual framework. The model describes three stages of consumer behavior: (i) cognitive, (ii) affective, and (iii) conative. The study will apply a quantitative method to test the hypotheses; a self-developed questionnaire with non-probability sampling will be utilized to collect data from 500 consumers belonging to generation X, Y, and Z residing in KSA. The study will contribute by providing empirical evidence to support the link between CSR and customer affective and conative experiences in Saudi Arabia. The theoretical contribution of this study will be empirically tested comprehensive model where CPE, CNE, CR, CT, BI, and BA act as mediating variables between the perceived CSR & Online purchase intention (OPI) and Word of mouth (WOM). Further, the study will add more to how the emotional/ psychological process mediates in the CSR literature, especially in the Middle Eastern context. The proposed study will also explain the effect of perceived CSR marketing initiatives directly and indirectly on customer behavioral responses.

Keywords: corporate social responsibility, corporate reputation, consumer emotions, loyalty, online purchase intention, word-of-mouth, structural equation modeling

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Authors: Tadesse Melaku Abegaz

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Background: there was paucity of data on the self-reported adverse drug reactions (ADRs), level of adherence and clinical outcomes with antidepressants among major depressive disorder (MDD) patients in Ethiopia. Hence, the present study sought to determine the level of adherence for and clinical outcome with antidepressants and the magnitude of ADRs. Methods: A prospective cross-sectional study was employed on MDD patients from September 2016 to January 2017 at Gondar university hospital psychiatry clinic. All patients who were available during the study period were included under the study population. The Naranjo adverse drug reaction probability scale was employed to assess the adverse drug reaction. The rate of medication adherence was determined using morisky medication adherence measurement scale eight. Clinical Outcome of patients was measured by using patient health questionnaire. Multivariable logistic carried out to determine factors for adherence and patient outcome. Results: two hundred seventy patients were participated in the study. More than half of the respondents were males 122(56.2%). The mean age of the participants was 30.94 ± 8.853. More than one-half of the subjects had low adherence to their medications 124(57.1%). About 186(85.7%) of patients encountered ADR. The most common ADR was weight gain 29(13.2). Around 198(92.2%) ADRs were probable and 19(8.8%) were possible. Patients with long standing MDD had high risk of non-adherence COR: 2.458[4.413-4.227], AOR: 2.424[1.185-4.961]. More than one-half 125(57.6) of respondents showed improved outcome. Optimal level of medication adherence was found to be associated with reduced risk of progression of the diseases COR: 0.37[0.110-5.379] and AOR: 0.432[0.201-0.909]. Conclusion: Patient reported adverse drug reactions were more prevalent in major depressive disorder patients. Adherence to medications was very poor in the setup. However, the clinical outcome was relatively higher. Long standing depression was associated with non-adherence. In addition, clinical outcome of patients were affected by non-adherence. Therefore, adherence enhancing interventions should be provided to improve medication adherence and patient outcome.

Keywords: adverse drug reactions, clinical outcomes, Ethiopia, prospective study, medication adherence

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Authors: Kedar Vishnu, Parmod Kumar

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India is becoming most favored retail destination in the world. The organized retail has presented many opportunities to farmers to increase income by shifting cropping pattern from food grains to commercial crops. Previous research revealed potential benefits for farmers by supplying fruits and vegetables to organized retail channels. However the supply of fruits and vegetables from small and marginal farmers remain low than expected. The main objective of this paper is to identify the factors determining market participation of smallholder farmers in modern organized retail chains. Attempt is also made to find out factors influencing the choice of participation in particular organized retail collection centers as compared to other organized retail. The paper was based on primary survey of 40 Beans and Tomato farmers who supply to organized retail collection centers from Karnataka, India. Multiple regression technique is used to identify the factors determining quantity sold at collection centers. The regression result, show that area under vegetables, yield, and price from modern collection center and having access to technical help were found significantly affecting quantity sold into modern organized retail channels. On the opposite, increased rejection rates and vegetable prices at APMC were found influencing farmers decision into the reverse side. Empirical result of the multinomial logit model show that Reliance fresh has tendency to prefer large farmers who can supply more quality and better quantity compared with TESCO and More collection centers. The negative sign of area, having access to technical help, transportation cost, and number of bore wells led to higher probability of farmers to participate in Reliance Fresh collection centers as compared with More and TESCO.

Keywords: fruits, vegetables, organized retail markets, multinomial logit model

Procedia PDF Downloads 324

Authors: Titus A. Beu

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Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

Procedia PDF Downloads 101