Search results for: neural network models

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: Silvia Grassi, Stefano Schiavon, Ernestina Casiraghi, Cristina Alamprese

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Dry-cured ham is an uncooked meat product particularly appreciated for its peculiar sensory traits among which lipid component plays a key role in defining quality and, consequently, consumers’ acceptability. Usually, fat content and distribution are chemically determined by expensive, time-consuming, and destructive analyses. Moreover, different sensory techniques are applied to assess product conformity to desired standards. In this context, visual systems are getting a foothold in the meat market envisioning more reliable and time-saving assessment of food quality traits. The present work aims at developing a simple but systematic and objective visual methodology to assess the fat amount of dry-cured ham slices, in terms of total, intermuscular and intramuscular fractions. To the aim, 160 slices from 80 PDO dry-cured hams were evaluated by digital image analysis and Soxhlet extraction. RGB images were captured by a flatbed scanner, converted in grey-scale images, and segmented based on intensity histograms as well as on a multi-stage algorithm aimed at edge enhancement. The latter was performed applying the Canny algorithm, which consists of image noise reduction, calculation of the intensity gradient for each image, spurious response removal, actual thresholding on corrected images, and confirmation of strong edge boundaries. The approach allowed for the automatic calculation of total, intermuscular and intramuscular fat fractions as percentages of the total slice area. Linear regression models were run to estimate the relationships between the image analysis results and the chemical data, thus allowing for the prediction of the total, intermuscular and intramuscular fat content by the dry-cured ham images. The goodness of fit of the obtained models was confirmed in terms of coefficient of determination (R²), hypothesis testing and pattern of residuals. Good regression models have been found being 0.73, 0.82, and 0.73 the R2 values for the total fat, the sum of intermuscular and intramuscular fat and the intermuscular fraction, respectively. In conclusion, the edge enhancement visual procedure brought to a good fat segmentation making the simple visual approach for the quantification of the different fat fractions in dry-cured ham slices sufficiently simple, accurate and precise. The presented image analysis approach steers towards the development of instruments that can overcome destructive, tedious and time-consuming chemical determinations. As future perspectives, the results of the proposed image analysis methodology will be compared with those of sensory tests in order to develop a fast grading method of dry-cured hams based on fat distribution. Therefore, the system will be able not only to predict the actual fat content but it will also reflect the visual appearance of samples as perceived by consumers.

Keywords: dry-cured ham, edge detection algorithm, fat content, image analysis

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Authors: Hannah Rosenqvist, Fanny Guay

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Critical infrastructure protection has been an important topic for several years. Programmes such as the European Programme for Critical Infrastructure Protection (EPCIP), Critical Infrastructure Warning Information Network (CIWIN) and the European Reference Network for Critical Infrastructure Protection (ENR-CIP) have been the pillars to the work done since 2006. However, measuring critical infrastructure resilience has not been an easy task. This has to do with the fact that the concept of resilience has several definitions and is applied in different domains such as engineering and social sciences. Since June 2015, the EU project IMPROVER has been focusing on developing a methodology for implementing a combination of societal, organizational and technological resilience concepts, in the hope to increase critical infrastructure resilience. For this paper, we performed research on how to include societal resilience as a form of measurement of the context of critical infrastructure resilience. Because one of the main purposes of critical infrastructure (CI) is to deliver services to the society, we believe that societal resilience is an important factor that should be considered when assessing the overall CI resilience. We found that existing methods for CI resilience assessment focus mainly on technical aspects and therefore that is was necessary to develop a resilience model that take social factors into account. The model developed within the project IMPROVER aims to include the community’s expectations of infrastructure operators as well as information sharing with the public and planning processes. By considering such aspects, the IMPROVER framework not only helps operators to increase the resilience of their infrastructures on the technical or organizational side, but aims to strengthen community resilience as a whole. This will further be achieved by taking interdependencies between critical infrastructures into consideration. The knowledge gained during this project will enrich current European policies and practices for improved disaster risk management. The framework for societal resilience analysis is based on three dimensions for societal resilience; coping capacity, adaptive capacity and transformative capacity which are capacities that have been recognized throughout a widespread literature review in the field. A set of indicators have been defined that describe a community’s maturity within these resilience dimensions. Further, the indicators are categorized into six community assets that need to be accessible and utilized in such a way that they allow responding to changes and unforeseen circumstances. We conclude that the societal resilience model developed within the project IMPROVER can give a good indication of the level of societal resilience to critical infrastructure operators.

Keywords: community resilience, critical infrastructure protection, critical infrastructure resilience, societal resilience

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Authors: Dale Dzemydiene, Aurelija Burinskiene, Arunas Miliauskas, Kristina Ciziuniene

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Data flow and the purpose of reporting the data are different and dependent on business needs. Different parameters are reported and transferred regularly during freight delivery. This business practices form the dataset constructed for each time point and contain all required information for freight moving decisions. As a significant amount of these data is used for various purposes, an integrating methodological approach must be developed to respond to the indicated problem. The proposed methodology contains several steps: (1) collecting context data sets and data validation; (2) multi-objective analysis for optimizing freight transfer services. For data validation, the study involves Grubbs outliers analysis, particularly for data cleaning and the identification of statistical significance of data reporting event cases. The Grubbs test is often used as it measures one external value at a time exceeding the boundaries of standard normal distribution. In the study area, the test was not widely applied by authors, except when the Grubbs test for outlier detection was used to identify outsiders in fuel consumption data. In the study, the authors applied the method with a confidence level of 99%. For the multi-objective analysis, the authors would like to select the forms of construction of the genetic algorithms, which have more possibilities to extract the best solution. For freight delivery management, the schemas of genetic algorithms' structure are used as a more effective technique. Due to that, the adaptable genetic algorithm is applied for the description of choosing process of the effective transportation corridor. In this study, the multi-objective genetic algorithm methods are used to optimize the data evaluation and select the appropriate transport corridor. The authors suggest a methodology for the multi-objective analysis, which evaluates collected context data sets and uses this evaluation to determine a delivery corridor for freight transfer service in the multi-modal transportation network. In the multi-objective analysis, authors include safety components, the number of accidents a year, and freight delivery time in the multi-modal transportation network. The proposed methodology has practical value in the management of multi-modal transportation processes.

Keywords: multi-objective, analysis, data flow, freight delivery, methodology

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Authors: Radul Shishkov

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This research paper presents an in-depth exploration of the use of generative design in urban residential architecture, with a dual focus on aligning aesthetic values with legal and environmental constraints. The study aims to demonstrate how generative design methodologies can innovate residential building designs that are not only legally compliant and environmentally conscious but also aesthetically compelling. At the core of our research is a specially developed generative design framework tailored for urban residential settings. This framework employs computational algorithms to produce diverse design solutions, meticulously balancing aesthetic appeal with practical considerations. By integrating site-specific features, urban legal restrictions, and environmental factors, our approach generates designs that resonate with the unique character of urban landscapes while adhering to regulatory frameworks. The paper explores how modern digital tools, particularly computational design and algorithmic modelling, can optimize the early stages of residential building design. By creating a basic parametric model of a residential district, the paper investigates how automated design tools can explore multiple design variants based on predefined parameters (e.g., building cost, dimensions, orientation) and constraints. The paper aims to demonstrate how these tools can rapidly generate and refine architectural solutions that meet the required criteria for quality of life, cost efficiency, and functionality. The study utilizes computational design for database processing and algorithmic modelling within the fields of applied geodesy and architecture. It focuses on optimizing the forms of residential development by adjusting specific parameters and constraints. The results of multiple iterations are analyzed, refined, and selected based on their alignment with predefined quality and cost criteria. The findings of this research will contribute to a modern, complex approach to residential area design. The paper demonstrates the potential for integrating BIM models into the design process and their application in virtual 3D Geographic Information Systems (GIS) environments. The study also examines the transformation of BIM models into suitable 3D GIS file formats, such as CityGML, to facilitate the visualization and evaluation of urban planning solutions. In conclusion, our research demonstrates that a generative parametric approach based on real geodesic data and collaborative decision-making could be introduced in the early phases of the design process. This gives the designers powerful tools to explore diverse design possibilities, significantly improving the qualities of the investment during its entire lifecycle.

Keywords: algorithmic modeling, architectural design, residential buildings, urban development, generative design, parametric models

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Authors: Manish Pandey, Gurinderjit Kaur, Meenu Talwar, Sachin Chauhan, Jagbir Gill

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Health-care management systems are a unit of nice connection as a result of the supply a straightforward and fast management of all aspects relating to a patient, not essentially medical. What is more, there are unit additional and additional cases of pathologies during which diagnosing and treatment may be solely allotted by victimization medical imaging techniques. With associate ever-increasing prevalence, medical pictures area unit directly acquired in or regenerate into digital type, for his or her storage additionally as sequent retrieval and process. Data Mining is the process of extracting information from large data sets through using algorithms and Techniques drawn from the field of Statistics, Machine Learning and Data Base Management Systems. Forecasting may be a prediction of what's going to occur within the future, associated it's an unsure method. Owing to the uncertainty, the accuracy of a forecast is as vital because the outcome foretold by foretelling the freelance variables. A forecast management should be wont to establish if the accuracy of the forecast is within satisfactory limits. Fuzzy regression strategies have normally been wont to develop shopper preferences models that correlate the engineering characteristics with shopper preferences relating to a replacement product; the patron preference models offer a platform, wherever by product developers will decide the engineering characteristics so as to satisfy shopper preferences before developing the merchandise. Recent analysis shows that these fuzzy regression strategies area units normally will not to model client preferences. We tend to propose a Testing the strength of Exponential Regression Model over regression toward the mean Model.

Keywords: health-care management systems, fuzzy regression, data mining, forecasting, fuzzy membership function

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Authors: Prateek Chharia, Biswa Bhusan Ghosh

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Graph coloring is one of the prominent concepts in graph coloring. It can be defined as a coloring of the various regions of the graph such that all the constraints are fulfilled. In this paper various graphs coloring approaches like greedy coloring, Heuristic search for maximum independent set and graph coloring using edge table is described. Graph coloring can be used in various real time applications like student time tabling generation, Sudoku as a graph coloring problem, GSM phone network.

Keywords: graph coloring, greedy coloring, heuristic search, edge table, sudoku as a graph coloring problem

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Authors: Alessandra Aparecida Vieira França, Adriana de Paula Lacerda Santos, Mauro Lacerda Santos Filho

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The purpose of this research i to study the behavior of precast prestressed hollow core slabs subjected to shear. In order to achieve this goal, shear tests were performed using hollow core slabs 26,5cm thick, with and without a concrete cover of 5 cm, without cores filled, with two cores filled and three cores filled with concrete. The tests were performed according to the procedures recommended by FIP (1992), the EN 1168:2005 and following the method presented in Costa (2009). The ultimate shear strength obtained within the tests was compared with the values of theoretical resistant shear calculated in accordance with the codes, which are being used in Brazil, noted: NBR 6118:2003 and NBR 14861:2011. When calculating the shear resistance through the equations presented in NBR 14861:2011, it was found that provision is much more accurate for the calculation of the shear strength of hollow core slabs than the NBR 6118 code. Due to the large difference between the calculated results, even for slabs without cores filled, the authors consulted the committee that drafted the NBR 14861:2011 and found that there is an error in the text of the standard, because the coefficient that is suggested, actually presents the double value than the needed one! The ABNT, later on, soon issued an amendment of NBR 14861:2011 with the necessary corrections. During the tests for the present study, it was confirmed that the concrete filling the cores contributes to increase the shear strength of hollow core slabs. But in case of slabs 26,5 cm thick, the quantity should be limited to a maximum of two cores filled, because most of the results for slabs with three cores filled were smaller. This confirmed the recommendation of NBR 14861:2011which is consistent with standard practice. After analyzing the configuration of cracking and failure mechanisms of hollow core slabs during the shear tests, strut and tie models were developed representing the forces acting on the slab at the moment of rupture. Through these models the authors were able to calculate the tensile stress acting on the concrete ties (ribs) and scaled the geometry of these ties. The conclusions of the research performed are the experiments results have shown that the mechanism of failure of the hollow-core slabs can be predicted using the strut-and-tie procedure, within a good range of accuracy. In addition, the needed of the correction of the Brazilian standard to review the correction factor σcp duplicated (in NBR14861/2011), and the limitation of the number of cores (Holes) to be filled with concrete, to increase the strength of the slab for the shear resistance. It is also suggested the increasing the amount of test results with 26.5 cm thick, and a larger range of thickness slabs, in order to obtain results of shear tests with cores concreted after the release of prestressing force. Another set of shear tests on slabs must be performed in slabs with cores filled and cover concrete reinforced with welded steel mesh for comparison with results of theoretical values calculated by the new revision of the standard NBR 14861:2011.

Keywords: prestressed hollow core slabs, shear, strut, tie models

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Authors: M. Cardenas-Garcia, P. P. Gonzalez-Perez

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Intercellular communication is a necessary condition for cellular functions and it allows a group of cells to survive as a population. Throughout this interaction, the cells work in a coordinated and collaborative way which facilitates their survival. In the case of cancerous cells, these take advantage of intercellular communication to preserve their malignancy, since through these physical unions they can send signs of malignancy. The Wnt/β-catenin signaling pathway plays an important role in the formation of intercellular communications, being also involved in a large number of cellular processes such as proliferation, differentiation, adhesion, cell survival, and cell death. The modeling and simulation of cellular signaling systems have found valuable support in a wide range of modeling approaches, which cover a wide spectrum ranging from mathematical models; e.g., ordinary differential equations, statistical methods, and numerical methods– to computational models; e.g., process algebra for modeling behavior and variation in molecular systems. Based on these models, different simulation tools have been developed from mathematical ones to computational ones. Regarding cellular and molecular processes in cancer, its study has also found a valuable support in different simulation tools that, covering a spectrum as mentioned above, have allowed the in silico experimentation of this phenomenon at the cellular and molecular level. In this work, we simulate and explore the complex interaction patterns of intercellular communication in cancer cells using the Cellulat bioinformatics tool, a computational simulation tool developed by us and motivated by two key elements: 1) a biochemically inspired model of self-organizing coordination in tuple spaces, and 2) the Gillespie’s algorithm, a stochastic simulation algorithm typically used to mimic systems of chemical/biochemical reactions in an efficient and accurate way. The main idea behind the Cellulat simulation tool is to provide an in silico experimentation environment that complements and guides in vitro experimentation in intra and intercellular signaling networks. Unlike most of the cell signaling simulation tools, such as E-Cell, BetaWB and Cell Illustrator which provides abstractions to model only intracellular behavior, Cellulat is appropriate for modeling both intracellular signaling and intercellular communication, providing the abstractions required to model –and as a result, simulate– the interaction mechanisms that involve two or more cells, that is essential in the scenario discussed in this work. During the development of this work we made evident the application of our computational simulation tool (Cellulat) for the modeling and simulation of intercellular communication between normal and cancerous cells, and in this way, propose key molecules that may prevent the arrival of malignant signals to the cells that surround the tumor cells. In this manner, we could identify the significant role that has the Wnt/β-catenin signaling pathway in cellular communication, and therefore, in the dissemination of cancer cells. We verified, using in silico experiments, how the inhibition of this signaling pathway prevents that the cells that surround a cancerous cell are transformed.

Keywords: cancer cells, in silico approach, intercellular communication, key molecules, modeling and simulation

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Authors: Krishnendu Mukhopadhyay, Subhashis Kundu, Mayank Tiwari, Sameeran Pani, Padmapal, Uttam Singh

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Blast Furnace is a counter current process where burden descends from top and hot gases ascend from bottom and chemically reduce iron oxides into liquid hot metal. One of the major problems of blast furnace operation is the erratic burden descent inside furnace. Sometimes this problem is so acute that burden descent stops resulting in Hanging and instability of the furnace. This problem is very frequent in blast furnaces worldwide and results in huge production losses. This situation becomes more adverse when blast furnaces are operated at low coke rate and high coal injection rate with adverse raw materials like high alumina ore and high coke ash. For last three years, H-Blast Furnace Tata Steel was able to reduce coke rate from 450 kg/thm to 350 kg/thm with an increase in coal injection to 200 kg/thm which are close to world benchmarks and expand profitability. To sustain this regime, elimination of irregularities of blast furnace like hanging, channeling, and scaffolding is very essential. In this paper, sustaining of zero hanging spell for consecutive three years with low coke rate operation by improvement in burden characteristics, burden distribution, changes in slag regime, casting practices and adequate automation of the furnace operation has been illustrated. Models have been created to comprehend and upgrade the blast furnace process understanding. A model has been developed to predict the process of maintaining slag viscosity in desired range to attain proper burden permeability. A channeling prediction model has also been developed to understand channeling symptoms so that early actions can be initiated. The models have helped to a great extent in standardizing the control decisions of operators at H-Blast Furnace of Tata Steel, Jamshedpur and thus achieving process stability for last three years.

Keywords: hanging, channelling, blast furnace, coke

Procedia PDF Downloads 197

Authors: Ivana R. Moser, Joao C. Souza

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Building fires are random phenomena that can be extremely violent, and safe evacuation of people is the most guaranteed tactic in saving lives. The correct evacuation of buildings, and other spaces occupied by people, means leaving the place in a short time and by the appropriate way. It depends on the perception of spaces by the individual, the architectural layout and the presence of appropriate routing systems. As historical buildings were constructed in other times, when, as in general, the current security requirements were not available yet, it is necessary to adapt these spaces to make them safe. Computer models of evacuation simulation are widely used tools for assessing the safety of people in a building or agglomeration sites and these are associated with the analysis of human behaviour, makes the results of emergency evacuation more correct and conclusive. The objective of this research is the performance evaluation of historical interest buildings, regarding the safe evacuation of people, through computer simulation, using PTV Viswalk software. The buildings objects of study are the Colégio Catarinense, centennial building, located in the city of Florianópolis, Santa Catarina / Brazil. The software used uses the variables of human behaviour, such as: avoid collision with other pedestrians and avoid obstacles. Scenarios were run on the three-dimensional models and the contribution to safety in risk situations was verified as an alternative measure, especially in the impossibility of applying those measures foreseen by the current fire safety codes in Brazil. The simulations verified the evacuation time in situations of normality and emergency situations, as well as indicate the bottlenecks and critical points of the studied buildings, to seek solutions to prevent and correct these undesirable events. It is understood that adopting an advanced computational performance-based approach promotes greater knowledge of the building and how people behave in these specific environments, in emergency situations.

Keywords: computer simulation, escape routes, fire safety, historic buildings, human behavior

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Authors: Jorge Cortés, Alejandra Martínez, Carlos Pérez, Anaid Simón

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The presence of government, news media, and general citizenry in social media allows considering interactions between them as a form of political communication (i.e. the public exchange of contradictory discourses about politics). Twitter’s asymmetrical following model (users can follow, mention or reply to other users that do not follow them) could foster alternative democratic practices and have an impact on Mexican political culture, which has been marked by a lack of direct communication channels between these actors. The research aim is to assess Twitter’s role in political communication practices through the analysis of interaction dynamics between government, news media, and citizens by extracting and visualizing data from Twitter’s API to observe general behavior patterns. The hypothesis is that regardless the fact that Twitter’s features enable direct and horizontal interactions between actors, users repeat traditional dynamics of interaction, without taking full advantage of the possibilities of this medium. Through an interdisciplinary team including Communication Strategies, Information Design, and Interaction Systems, the activity on Twitter generated by the controversy over the presence of Uber in Mexico City was analysed; an issue of public interest, involving aspects such as public opinion, economic interests and a legal dimension. This research includes techniques from social network analysis (SNA), a methodological approach focused on the comprehension of the relationships between actors through the visual representation and measurement of network characteristics. The analysis of the Uber event comprised data extraction, data categorization, corpus construction, corpus visualization and analysis. On the recovery stage TAGS, a Google Sheet template, was used to extract tweets that included the hashtags #UberSeQueda and #UberSeVa, posts containing the string Uber and tweets directed to @uber_mx. Using scripts written in Python, the data was filtered, discarding tweets with no interaction (replies, retweets or mentions) and locations outside of México. Considerations regarding bots and the omission of anecdotal posts were also taken into account. The utility of graphs to observe interactions of political communication in general was confirmed by the analysis of visualizations generated with programs such as Gephi and NodeXL. However, some aspects require improvements to obtain more useful visual representations for this type of research. For example, link¬crossings complicates following the direction of an interaction forcing users to manipulate the graph to see it clearly. It was concluded that some practices prevalent in political communication in Mexico are replicated in Twitter. Media actors tend to group together instead of interact with others. The political system tends to tweet as an advertising strategy rather than to generate dialogue. However, some actors were identified as bridges establishing communication between the three spheres, generating a more democratic exercise and taking advantage of Twitter’s possibilities. Although interactions in Twitter could become an alternative to political communication, this potential depends on the intentions of the participants and to what extent they are aiming for collaborative and direct communications. Further research is needed to get a deeper understanding on the political behavior of Twitter users and the possibilities of SNA for its analysis.

Keywords: interaction, political communication, social network analysis, Twitter

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Authors: Joseph Lillington, Tom Gout, Mike Harrison, Ian Farnan

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The vitrification of high-level nuclear waste within borosilicate glass and its incorporation within a multi-barrier repository deep underground is widely accepted as the preferred disposal method. However, for this to happen, any safety case will require validation that the initially localized radionuclides will not be considerably released into the near/far-field. Therefore, accurate mechanistic models are necessary to predict glass dissolution, and these should be robust to a variety of incorporated waste species and leaching test conditions, particularly given substantial variations across international waste-streams. Here, machine learning is used to predict glass material properties (viscosity, density) and glass leaching model parameters from large-scale industrial data. A variety of different machine learning algorithms have been compared to assess performance. Density was predicted solely from composition, whereas viscosity additionally considered temperature. To predict suitable glass leaching model parameters, a large simulated dataset was created by coupling MATLAB and the chemical reactive-transport code HYTEC, considering the state-of-the-art GRAAL model (glass reactivity in allowance of the alteration layer). The trained models were then subsequently applied to the large-scale industrial, experimental data to identify potentially appropriate model parameters. Results indicate that ensemble methods can accurately predict viscosity as a function of temperature and composition across all three industrial datasets. Glass density prediction shows reliable learning performance with predictions primarily being within the experimental uncertainty of the test data. Furthermore, machine learning can predict glass dissolution model parameters behavior, demonstrating potential value in GRAAL model development and in assessing suitable model parameters for large-scale industrial glass dissolution data.

Keywords: machine learning, predictive modelling, pattern recognition, radioactive waste glass

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Authors: Afshin Shahbazi, Hadi Shadi Naghadeh, Ahmad Khodadadi Darban

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In the Magnetically Assisted Chemical Separation (MACS) process, tiny ferromagnetic particles coated with solvent extractant are used to selectively separate radionuclides and hazardous metals from aqueous waste streams. The contaminant-loaded particles are then recovered from the waste solutions using a magnetic field. In the present study, Cyanex272 or C272 (bis (2,4,4-trimethylpentyl) phosphinic acid) coated magnetic particles are being evaluated for the possible application in the extraction of Thorium (IV) from nuclear waste streams. The uptake behaviour of Th(IV) from nitric acid solutions was investigated by batch studies. Adsorption of Thorium (IV) from aqueous solution onto adsorbent was investigated in a batch system. Adsorption isotherm and adsorption kinetic studies of Thorium (IV) onto nanoparticles coated Cyanex272 were carried out in a batch system. The factors influencing Thorium (IV) adsorption were investigated and described in detail, as a function of the parameters such as initial pH value, contact time, adsorbent mass, and initial Thorium (IV) concentration. Magnetically Assisted Chemical Separation (MACS) process adsorbent showed best results for the fast adsorption of Th (IV) from aqueous solution at aqueous phase acidity value of 0.5 molar. In addition, more than 80% of Th (IV) was removed within the first 2 hours, and the time required to achieve the adsorption equilibrium was only 140 minutes. Langmuir and Frendlich adsorption models were used for the mathematical description of the adsorption equilibrium. Equilibrium data agreed very well with the Langmuir model, with a maximum adsorption capacity of 48 mg.g-1. Adsorption kinetics data were tested using pseudo-first-order, pseudo-second-order and intra-particle diffusion models. Kinetic studies showed that the adsorption followed a pseudo-second-order kinetic model, indicating that the chemical adsorption was the rate-limiting step.

Keywords: Thorium (IV) adsorption, MACS process, magnetic nanoparticles, Cyanex272

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Authors: Kylie Mueller, Nijole Bernaitis, Shailendra Anoopkumar-Dukie

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Background: Vitamin K antagonists particularly warfarin is the most frequently used oral medication for deep vein thrombosis (DVT) treatment and prophylaxis. Time in therapeutic range (TITR) of the international normalised ratio (INR) is widely accepted as a measure to assess the quality of warfarin therapy. Multiple factors can affect warfarin control and the subsequent adverse outcomes including thromboembolic and bleeding events. Predictor models have been developed to assess potential contributing factors and measure the individual risk of these adverse events. These predictive models have been validated in atrial fibrillation (AF) patients, however, there is a lack of literature on whether these can be successfully applied to other warfarin users including DVT patients. Therefore, the aim of the study was to assess the ability of these risk models (HAS BLED and CHADS2) to predict haemorrhagic and ischaemic incidences in DVT patients treated with warfarin. Methods: A retrospective analysis of DVT patients receiving warfarin management by a private pathology clinic was conducted. Data was collected from November 2007 to September 2014 and included demographics, medical and drug history, INR targets and test results. Patients receiving continuous warfarin therapy with an INR reference range between 2.0 and 3.0 were included in the study with mean TITR calculated using the Rosendaal method. Bleeding and thromboembolic events were recorded and reported as incidences per patient. The haemorrhagic risk model HAS BLED and ischaemic risk model CHADS2 were applied to the data. Patients were then stratified into either the low, moderate, or high-risk categories. The analysis was conducted to determine if a correlation existed between risk assessment tool and patient outcomes. Data was analysed using GraphPad Instat Version 3 with a p value of <0.05 considered to be statistically significant. Patient characteristics were reported as mean and standard deviation for continuous data and categorical data reported as number and percentage. Results: Of the 533 patients included in the study, there were 268 (50.2%) female and 265 (49.8%) male patients with a mean age of 62.5 years (±16.4). The overall mean TITR was 78.3% (±12.7) with an overall haemorrhagic incidence of 0.41 events per patient. For the HAS BLED model, there was a haemorrhagic incidence of 0.08, 0.53, and 0.54 per patient in the low, moderate and high-risk categories respectively showing a statistically significant increase in incidence with increasing risk category. The CHADS2 model showed an increase in ischaemic events according to risk category with no ischaemic events in the low category, and an ischaemic incidence of 0.03 in the moderate category and 0.47 high-risk categories. Conclusion: An increasing haemorrhagic incidence correlated to an increase in the HAS BLED risk score in DVT patients treated with warfarin. Furthermore, a greater incidence of ischaemic events occurred in patients with an increase in CHADS2 category. In an Australian population of DVT patients, the HAS BLED and CHADS2 accurately predicts incidences of haemorrhage and ischaemic events respectively.

Keywords: anticoagulant agent, deep vein thrombosis, risk assessment, warfarin

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Authors: Oluwafunmibi Omotayo Fasanya, Augustine Kena Adjei

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Effective management of hypertension remains a critical public health challenge, particularly among racially and ethnically diverse populations. This study employs sophisticated statistical models to rigorously investigate the predictors of poor blood pressure (BP) control, with a specific focus on demographic, socioeconomic, and clinical risk factors. Leveraging a large sample of 19,253 adults drawn from the National Health and Nutrition Examination Survey (NHANES) across three distinct time periods (2013-2014, 2015-2016, and 2017-2020), we applied multivariable logistic regression and generalized estimating equations (GEE) to account for the clustered structure of the data and potential within-subject correlations. Our multivariable models identified significant associations between poor BP control and several key predictors, including race/ethnicity, age, gender, body mass index (BMI), prevalent diabetes, and chronic kidney disease (CKD). Non-Hispanic Black individuals consistently exhibited higher odds of poor BP control across all periods (OR = 1.99; 95% CI: 1.69, 2.36 for the overall sample; OR = 2.33; 95% CI: 1.79, 3.02 for 2017-2020). Younger age groups demonstrated substantially lower odds of poor BP control compared to individuals aged 75 and older (OR = 0.15; 95% CI: 0.11, 0.20 for ages 18-44). Men also had a higher likelihood of poor BP control relative to women (OR = 1.55; 95% CI: 1.31, 1.82), while BMI ≥35 kg/m² (OR = 1.76; 95% CI: 1.40, 2.20) and the presence of diabetes (OR = 2.20; 95% CI: 1.80, 2.68) were associated with increased odds of poor BP management. Further analysis using GEE models, accounting for temporal correlations and repeated measures, confirmed the robustness of these findings. Notably, individuals with chronic kidney disease displayed markedly elevated odds of poor BP control (OR = 3.72; 95% CI: 3.09, 4.48), with significant differences across the survey periods. Additionally, higher education levels and better self-reported diet quality were associated with improved BP control. College graduates exhibited a reduced likelihood of poor BP control (OR = 0.64; 95% CI: 0.46, 0.89), particularly in the 2015-2016 period (OR = 0.48; 95% CI: 0.28, 0.84). Similarly, excellent dietary habits were associated with significantly lower odds of poor BP control (OR = 0.64; 95% CI: 0.44, 0.94), underscoring the importance of lifestyle factors in hypertension management. In conclusion, our findings provide compelling evidence of the complex interplay between demographic, clinical, and socioeconomic factors in predicting poor BP control. The application of advanced statistical techniques such as GEE enhances the reliability of these results by addressing the correlated nature of repeated observations. This study highlights the need for targeted interventions that consider racial/ethnic disparities, clinical comorbidities, and lifestyle modifications in improving BP control outcomes.

Keywords: hypertension, blood pressure, NHANES, generalized estimating equations

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Authors: Muge Unal, Cengiz Uslu, Mehmet Faruk Altunkasa

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Walkability relates to the ability of the places to connect people with varied destinations within a reasonable amount of time and effort, and to offer visual interest in journeys throughout the network. So, the good quality of the physical environment and arrangement of walkway and sidewalk appear to be more crucial in influencing the pedestrian route choice. Also, proximity, connectivity, and accessibility are significant factor for walkability in terms of an equal opportunity for using public spaces. As a result, there are two important points for walkability. Firstly, the place should have a well-planned street network for accessible and secondly facilitate the pedestrian need for comfort. In this respect, this study aims to examine the both physical and bioclimatic comfort levels of the current condition of pedestrian route with reference to design criteria of a street to access the urban green spaces. These aspects have been identified as the main indicators for walkable streets such as continuity, materials, slope, bioclimatic condition, walkway width, greenery, and surface. Additionally, the aim was to identify the factors that need to be considered in future guidelines and policies for planning and design in urban spaces especially streets. Adana city was chosen as a study area. Adana is a province of Turkey located in south-central Anatolia. This study workflow can be summarized in four stages: (1) environmental and physical data were collected by referred to literature and used in a weighted criteria method to determine the importance level of these data , (2) environmental characteristics of pedestrian routes gained from survey studies are evaluated to hierarchies these criteria of the collected information, (3) and then each pedestrian routes will have a score that provides comfortable access to the park, (4) finally, the comfortable routes to park will be mapped using GIS. It is hoped that this study will provide an insight into future development planning and design to create a friendly and more comfort street environment for the users.

Keywords: comfort level, geographical information system (GIS), walkability, weighted criteria method

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Authors: Panagiotis Gkekas, Christos Sougles, Dionysios Kehagias, Dimitrios Tzovaras

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This paper presents the architecture of the “Intelligent cooperative integrated system for road safety and road infrastructure maintenance towards 2020” (ODOS2020) advanced infrastructure, which implements a number of cooperative ITS applications based on Internet of Things and Infrastructure-to-Vehicle (V2I) technologies with the purpose to enhance the active road safety level of vehicles through the provision of a fully automated V2I environment. The primary objective of the ODOS2020 project is to contribute to increased road safety but also to the optimization of time for maintenance of road infrastructure. The integrated technological solution presented in this paper addresses all types of vehicles and requires minimum vehicle equipment. Thus, the ODOS2020 comprises a low-cost solution, which is one of its main benefits. The system architecture includes an integrated notification system to transmit personalized information on road, traffic, and environmental conditions, in order for the drivers to receive real-time and reliable alerts concerning upcoming critical situations. The latter include potential dangers on the road, such as obstacles or road works ahead, extreme environmental conditions, etc., but also informative messages, such as information on upcoming tolls and their charging policies. At the core of the system architecture lies an integrated sensorial network embedded in special road infrastructures (strips) that constantly collect and transmit wirelessly information about passing vehicles’ identification, type, speed, moving direction and other traffic information in combination with environmental conditions and road wear monitoring and predictive maintenance data. Data collected from sensors is transmitted by roadside infrastructure, which supports a variety of communication technologies such as ITS-G5 (IEEE-802.11p) wireless network and Internet connectivity through cellular networks (3G, LTE). All information could be forwarded to both vehicles and Traffic Management Centers (TMC) operators, either directly through the ITS-G5 network, or to smart devices with Internet connectivity, through cloud-based services. Therefore, through its functionality, the system could send personalized notifications/information/warnings and recommendations for upcoming events to both road users and TMC operators. In the course of the ODOS2020 project pilot operation has been conducted to allow drivers of both C-ITS equipped and non-equipped vehicles to experience the provided added value services. For non-equipped vehicles, the provided information is transmitted to a smartphone application. Finally, the ODOS2020 system and infrastructure is appropriate for installation on both urban, rural, and highway environments. The paper presents the various parts of the system architecture and concludes by outlining the various challenges that had to be overcome during its design, development, and deployment in a real operational environment. Acknowledgments: Work presented in this paper was co-financed by the European Regional Development Fund of the European Union and Greek national funds through the Operational Program Competitiveness, Entrepreneurship and Innovation (call RESEARCH–CREATE–INNOVATE) under contract no. Τ1EDK-03081 (project ODOS2020).

Keywords: infrastructure to vehicle, intelligent transportation systems, internet of things, road safety

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Authors: George R. Puno, Eric N. Bruno

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The natural landscape of the Philippine archipelago plus the current realities of climate change make the country vulnerable to flood hazards. Flooding becomes the recurring natural disaster in the country resulting to lose of lives and properties. Musimusi is among the rivers which exhibited inundation particularly at the inhabited floodplain portion of its watershed. During the event, rescue operations and distribution of relief goods become a problem due to lack of high resolution flood maps to aid local government unit identify the most affected areas. In the attempt of minimizing impact of flooding, hydrologic modelling with high resolution mapping is becoming more challenging and important. This study focused on the analysis of flood extent as a function of different geomorphologic characteristics of Musimusi watershed. The methods include the delineation of morphometric parameters in the Musimusi watershed using Geographic Information System (GIS) and geometric calculations tools. Digital Terrain Model (DTM) as one of the derivatives of Light Detection and Ranging (LiDAR) technology was used to determine the extent of river inundation involving the application of Hydrologic Engineering Center-River Analysis System (HEC-RAS) and Hydrology Modelling System (HEC-HMS) models. The digital elevation model (DEM) from synthetic Aperture Radar (SAR) was used to delineate watershed boundary and river network. Datasets like mean sea level, river cross section, river stage, discharge and rainfall were also used as input parameters. Curve number (CN), vegetation, and soil properties were calibrated based on the existing condition of the site. Results showed that the drainage density value of the watershed is low which indicates that the basin is highly permeable subsoil and thick vegetative cover. The watershed’s elongation ratio value of 0.9 implies that the floodplain portion of the watershed is susceptible to flooding. The bifurcation ratio value of 2.1 indicates higher risk of flooding in localized areas of the watershed. The circularity ratio value (1.20) indicates that the basin is circular in shape, high discharge of runoff and low permeability of the subsoil condition. The heavy rainfall of 167 mm brought by Typhoon Seniang last December 29, 2014 was characterized as high intensity and long duration, with a return period of 100 years produced 316 m3s-1 outflows. Portion of the floodplain zone (1.52%) suffered inundation with 2.76 m depth at the maximum. The information generated in this study is helpful to the local disaster risk reduction management council in monitoring the affected sites for more appropriate decisions so that cost of rescue operations and relief goods distribution is minimized.

Keywords: flooding, geomorphology, mapping, watershed

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Authors: R. S. Arun Raj

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In today's climate of growing energy needs and increasing environmental issues, alternatives to the use of non-renewable and polluting fossil fuels have to be investigated. One such alternative is the solar energy. The SUN provides every hour as much energy as mankind consumes in one year. This paper clearly explains about the solar panel design and new models and methodologies that can be implemented for better utilization of solar energy. Minimisation of losses in solar panel as heat is my innovative idea revolves around. The pay back calculations by implementation of solar panels is also quoted.

Keywords: on-grid and off-grid systems, pyro-electric effect, pay-back calculations, solar panel

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Authors: Masami Usui

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After 9/11, the American literary scene was confronted with new perspectives that enabled both writers and readers to recognize the hidden aspects of their political, economic, legal, social, and cultural phenomena. There appeared an argument over new and challenging multicultural aspects after 9/11 and this argument is presented by a tension of space related to 9/11. In Amy Waldman’s the Submission (2011), designing both the memorial park and the family network has a significant meaning in establishing the progress of understanding from multiple perspectives. The most intriguing and controversial topic of racism is reflected in the Submission, where one young architect’s blind entry to the competition for the memorial of Ground Zero is nominated, yet he is confronted with strong objections and hostility as soon as he turns out to be a Muslim named Mohammad Khan. This ‘Khan’ issue, immediately enlarged into a social controversial issue on American soil, causes repeated acts of hostility to Muslim women by ignorant citizens all over America. His idea of the park is to design a new concept of tracing the cultural background of the open space. Against his will, his name is identified as the ‘ingredient’ of the networking of the resistant community with his supporters: on the other hand, the post 9/11 hysteria and victimization is presented in such family associations as the Angry Family Members and Grieving Family Members. These rapidly expanding networks, whether political or not, constructed by the internet, embody the contemporary societal connection and representation. The contemporary quest for the significance of human relationships is recognized as a quest for global peace. Designing both the memorial park and the communication networks strengthens a process of facing the shared conflicts and healing the survivors’ trauma. The tension between the idea and networking of the Garden for the memorial site and the collapse of Ground Zero signifies the double mission of the site: to establish the space to ease the wounded and to remember the catastrophe. Reading the design of these icons of 9/11 in the Submission means that decoding the myth of globalization and its representations in this century.

Keywords: American literature, cultural studies, globalization, literature of catastrophe

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Authors: Nguyen J. M., Lucas G., Brunner M., Ruan S., Antonioli D.

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Deep learning based on convolutional neural networks (CNN) is a very powerful technique for classifying information from an image. We propose a new method, DeepNic, to transform each variable of a tabular dataset into an image where each pixel represents a set of conditions that allow the variable to make an error-free prediction. The contrast of each pixel is proportional to its prediction performance and the color of each pixel corresponds to a sub-family of NICs. NICs are probabilities that depend on the number of inputs to each neuron and the range of coefficients of the inputs. Each variable can therefore be expressed as a function of a matrix of 2 vectors corresponding to an image whose pixels express predictive capabilities. Our objective is to transform each variable of tabular data into images into an image that can be analysed by CNNs, unlike other methods which use all the variables to construct an image. We analyse the NIC information of each variable and express it as a function of the number of neurons and the range of coefficients used. The predictive value and the category of the NIC are expressed by the contrast and the color of the pixel. We have developed a pipeline to implement this technology and have successfully applied it to genomic expressions on an Affymetrix chip.

Keywords: tabular data, deep learning, perfect trees, NICS

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Authors: Anurag Sharma, Dinesh Kumar, Rahul Malhotra, Manoj Kumar

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Fiber based access networks can deliver performance that can support the increasing demands for high speed connections. One of the new technologies that have emerged in recent years is Passive Optical Networks. This paper is targeted to show the simultaneous delivery of triple play service (data, voice and video). The comparative investigation and suitability of various data rates is presented. It is demonstrated that as we increase the data rate, number of users to be accommodated decreases due to increase in bit error rate.

Keywords: BER, PON, TDMPON, GPON, CWDM, OLT, ONT

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Authors: Konstantinos Liagkouras, Konstantinos Metaxiotis

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In this paper we present a classification of the various technologies applied for the solution of the portfolio selection problem according to the discipline and the methodological framework followed. We provide a concise presentation of the emerged categories and we are trying to identify which methods considered obsolete and which lie at the heart of the debate. On top of that, we provide a comparative study of the different technologies applied for efficient portfolio construction and we suggest potential paths for future work that lie at the intersection of the presented techniques.

Keywords: portfolio selection, optimization techniques, financial models, stochastic, heuristics

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Authors: Md Fazlul Kader, Soo Young Shin

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In this paper, we consider a cognitive relay network (CRN) in which the primary receiver (PR) is protected by peak transmit power $\bar{P}_{ST}$ and/or peak interference power Q constraints. In addition, the interference effect from the primary transmitter (PT) is considered to show its impact on the performance of the CRN. We investigate the outage probability (OP) and outage capacity (OC) of the CRN by deriving closed-form expressions over Rayleigh fading channel. Results show that both the OP and OC improve by increasing the cooperative relay nodes as well as when the PT is far away from the SR.

Keywords: cognitive relay, outage, interference limited, decode-and-forward (DF)

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Authors: Fumin Wang, Jiaqi Yin, Lajun Wang, Nan Chi

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In this article, we demonstrate a visible light communication (VLC) system over 8 meters free space transmission based on a commercial LED and a receiver in connection with an audio interface of a smart phone. The signal is in FSK modulation format. The successful experimental demonstration validates the feasibility of the proposed system in future wireless communication network.

Keywords: visible light communication, smartphone communication, frequency shift keying, wireless communication

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Authors: Camila Plaza, Stefan Felder

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In October 2014, the TARMED reform was implemented in Switzerland. In an effort to even out the financial standing of general practitioners (including pediatricians) relative to that of specialists in the outpatient sector, the reform tackled two aspects: on the one hand, GPs would be able to bill an additional 9 CHF per patient, once per consult per day. This is referred to as the surcharge position. As a second measure, it reduced the fees for certain technical services targeted to specialists (e.g., imaging, surgical technical procedures, etc.). Given the fee-for-service reimbursement system in Switzerland, we predict that physicians reacted to the economic incentives of the reform by increasing the consults per patient and decreasing the average amount of time per consult. Within this framework, our treatment group is formed by GPs and our control group by those specialists who were not affected by the reform. Using monthly insurance claims panel data aggregated at the physician praxis level (provided by SASIS AG), for the period of January 2013-December 2015, we run difference in difference panel data models with physician and time fixed effects in order to test for the causal effects of the reform. We account for seasonality, and control for physician characteristics such as age, gender, specialty, and physician experience. Furthermore, we run the models on subgroups of physicians within our sample so as to account for heterogeneity and treatment intensities. Preliminary results support our hypothesis. We find evidence of an increase in consults per patients and a decrease in time per consult. Robustness checks do not significantly alter the results for our outcome variable of consults per patient. However, we do find a smaller effect of the reform for time per consult. Thus, the results of this paper could provide policymakers a better understanding of physician behavior and their sensitivity to financial incentives of reforms (both past and future) under the current reimbursement system.

Keywords: difference in differences, financial incentives, health reform, physician behavior

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Authors: Strahinja Kovacevic, Milica Karadzic Banjac, Jasmina Vitas, Stefan Vukmanovic, Radomir Malbasa, Lidija Jevric, Sanja Podunavac-Kuzmanovic

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The present study deals with chemometric regression analysis of quality parameters and the radical scavenging ability of kombucha fermented kefir-like products obtained with winter savory (WS), peppermint (P), stinging nettle (SN) and wild thyme tea (WT) kombucha inoculums. Each analyzed sample was described by milk fat content (MF, %), total unsaturated fatty acids content (TUFA, %), monounsaturated fatty acids content (MUFA, %), polyunsaturated fatty acids content (PUFA, %), the ability of free radicals scavenging (RSA Dₚₚₕ, % and RSA.ₒₕ, %) and pH values measured after each hour from the start until the end of fermentation. The aim of the conducted regression analysis was to establish chemometric models which can predict the radical scavenging ability (RSA Dₚₚₕ, % and RSA.ₒₕ, %) of the samples by correlating it with the MF, TUFA, MUFA, PUFA and the pH value at the beginning, in the middle and at the end of fermentation process which lasted between 11 and 17 hours, until pH value of 4.5 was reached. The analysis was carried out applying univariate linear (ULR) and multiple linear regression (MLR) methods on the raw data and the data standardized by the min-max normalization method. The obtained models were characterized by very limited prediction power (poor cross-validation parameters) and weak statistical characteristics. Based on the conducted analysis it can be concluded that the resulting radical scavenging ability cannot be precisely predicted only on the basis of MF, TUFA, MUFA, PUFA content, and pH values, however, other quality parameters should be considered and included in the further modeling. This study is based upon work from project: Kombucha beverages production using alternative substrates from the territory of the Autonomous Province of Vojvodina, 142-451-2400/2019-03, supported by Provincial Secretariat for Higher Education and Scientific Research of AP Vojvodina.

Keywords: chemometrics, regression analysis, kombucha, quality control

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Authors: Li-hsing Shih, Tzu-hsun Yen

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Because of the long-term commitment to net zero carbon emission, utility companies include more renewable energy supply, which generates electricity with time and weather restrictions. This leads to time-of-use electricity pricing to reflect the actual cost of energy supply. From an end-user point of view, better residential energy management is needed to incorporate the time-of-use prices and assist end users in scheduling their daily use of electricity. This study uses bi-criteria optimization methods to schedule daily energy consumption by minimizing the electricity cost and maximizing the comfort of end users. Different from most previous research, this study schedules users’ activities rather than household appliances to have better measures of users’ comfort/satisfaction. The relation between each activity and the use of different appliances could be defined by users. The comfort level is at the highest when the time and duration of an activity completely meet the user’s expectation, and the comfort level decreases when the time and duration do not meet expectations. A questionnaire survey was conducted to collect data for establishing regression models that describe users’ comfort levels when the execution time and duration of activities are different from user expectations. Six regression models representing the comfort levels for six types of activities were established using the responses to the questionnaire survey. A computer program is developed to evaluate electricity cost and the comfort level for each feasible schedule and then find the non-dominated schedules. The Epsilon constraint method is used to find the optimal schedule out of the non-dominated schedules. A hypothetical case is presented to demonstrate the effectiveness of the proposed approach and the computer program. Using the program, users can obtain the optimal schedule of daily energy consumption by inputting the intended time and duration of activities and the given time-of-use electricity prices.

Keywords: bi-criteria optimization, energy consumption, time-of-use price, scheduling

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Authors: Sara Mosallanejad, Bogdan Z. Dlugogorski, Jeff Gore, Mohammednoor Altarawneh

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Ammonium nitrate (NH­₄NO₃, AN) is commonly used as the main component of AN emulsion and fuel oil (ANFO) explosives, that use extensively in civilian and mining operations for underground development and tunneling applications. The emulsion formulation and wettability of AN prills, which affect the physical stability and detonation of ANFO, highly depend on the surface tension, density, viscosity of the used liquid. Therefore, for engineering applications of this material, the determination of density and surface tension of concentrated aqueous solutions of AN is essential. The molecular dynamics (MD) simulation method have been used to investigate the density and the surface tension of high concentrated ammonium nitrate solutions; up to its solubility limit in water. Non-polarisable models for water and ions have carried out the simulations, and the electronic continuum correction model (ECC) uses a scaling of the charges of the ions to apply the polarisation implicitly into the non-polarisable model. The results of calculated density and the surface tension of the solutions have been compared to available experimental values. Our MD simulations show that the non-polarisable model with full-charge ions overestimates the experimental results while the reduce-charge model for the ions fits very well with the experimental data. Ions in the solutions show repulsion from the interface using the non-polarisable force fields. However, when charges of the ions in the original model are scaled in line with the scaling factor of the ECC model, the ions create a double ionic layer near the interface by the migration of anions toward the interface while cations stay in the bulk of the solutions. Similar ions orientations near the interface were observed when polarisable models were used in simulations. In conclusion, applying the ECC model to the non-polarisable force field yields the density and surface tension of the AN solutions with high accuracy in comparison to the experimental measurements.

Keywords: ammonium nitrate, electronic continuum correction, non-polarisable force field, surface tension

Procedia PDF Downloads 236