Search results for: geographic information systems (GIS)

Authors: Akeel A. Shah, Tong Zhang

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Computational approaches to learning the properties of materials are commonplace, motivated by the need to screen or design materials for a given application, e.g., semiconductors and energy storage. Experimental approaches can be both time consuming and costly. Unfortunately, computational approaches such as ab-initio electronic structure calculations and classical or ab-initio molecular dynamics are themselves can be too slow for the rapid evaluation of materials, often involving thousands to hundreds of thousands of candidates. Machine learning assisted approaches have been developed to overcome the time limitations of purely physics-based approaches. These approaches, on the other hand, require large volumes of data for training (hundreds of thousands on many standard data sets such as QM7b). This means that they are limited by how quickly such a large data set of physics-based simulations can be established. At high fidelity, such as configuration interaction, composite methods such as G4, and coupled cluster theory, gathering such a large data set can become infeasible, which can compromise the accuracy of the predictions - many applications require high accuracy, for example band structures and energy levels in semiconductor materials and the energetics of charge transfer in energy storage materials. In order to circumvent this problem, multi-fidelity approaches can be adopted, for example the Δ-ML method, which learns a high-fidelity output from a low-fidelity result such as Hartree-Fock or density functional theory (DFT). The general strategy is to learn a map between the low and high fidelity outputs, so that the high-fidelity output is obtained a simple sum of the physics-based low-fidelity and correction, Although this requires a low-fidelity calculation, it typically requires far fewer high-fidelity results to learn the correction map, and furthermore, the low-fidelity result, such as Hartree-Fock or semi-empirical ZINDO, is typically quick to obtain, For high-fidelity outputs the result can be an order of magnitude or more in speed up. In this work, a new multi-fidelity approach is developed, based on a graph convolutional network (GCN) combined with semi-supervised learning. The GCN allows for the material or molecule to be represented as a graph, which is known to improve accuracy, for example SchNet and MEGNET. The graph incorporates information regarding the numbers of, types and properties of atoms; the types of bonds; and bond angles. They key to the accuracy in multi-fidelity methods, however, is the incorporation of low-fidelity output to learn the high-fidelity equivalent, in this case by learning their difference. Semi-supervised learning is employed to allow for different numbers of low and high-fidelity training points, by using an additional GCN-based low-fidelity map to predict high fidelity outputs. It is shown on 4 different data sets that a significant (at least one order of magnitude) increase in accuracy is obtained, using one to two orders of magnitude fewer low and high fidelity training points. One of the data sets is developed in this work, pertaining to 1000 simulations of quinone molecules (up to 24 atoms) at 5 different levels of fidelity, furnishing the energy, dipole moment and HOMO/LUMO.

Keywords: .materials screening, computational materials, machine learning, multi-fidelity, graph convolutional network, semi-supervised learning

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Authors: Michal Pachocki

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This study investigates the effects of mobility in the context of a different environment and work culture through analysing the learners perception of their international work experience. Since this kind of professional training abroad is becoming more popular in Europe, mainly due to the EU funding opportunities, it is of paramount importance to assess its long-term impact on educational and career paths of former students. Moreover, the tracer study aimed at defining what professional, social and intercultural competencies were gained or developed by the interns and to which extent those competences proved to be useful meeting the labor market requirements. Being a populous EU member state which actively modernizes its vocational education system (also with European funds), Poland can serve as an illustrative case study to investigate the above described research problems. However, the examined processes are most certainly universal, wherever mobility is included in the learning process. The target group of this research was the former mobility participants and the study was conducted using quantitative and qualitative methods, such as the online survey with over 2 600 questionnaires completed by the former mobility participants; -individual in-depth interviews (IDIs) with 20 Polish graduates already present in the labour market; - 5 focus group interviews (FGIs) with 60 current students of the Polish vocational schools, who have recently returned from the training abroad. As the adopted methodology included a data triangulation, the collected findings have also been supplemented with data obtained by the desk research (mainly contextual information and statistical summary of mobility implementation). The results of this research – to be presented in full scope within the conference presentation – include the participants’ perception of their work mobility. The vast majority of graduates agrees that such an experience has had a significant impact on their professional careers and claims that they would recommend training abroad to persons who are about to enter the labor market. Moreover, in their view, such form of practical training going beyond formal education provided them with an opportunity to try their hand in the world of work. This allowed them – as they accounted for them – to get acquainted with a work system and context different from the ones experienced in Poland. Although the work mobility becomes an important element of the learning process in the growing number of Polish schools, this study reveals that many sending institutions suffer from a lack of the coherent strategy for planning domestic and foreign training programmes. Nevertheless, the significant number of graduates claims that such a synergy improves the quality of provided training. Despite that, the research proved that the transnational mobilities exert an impact on their future careers and personal development. However, such impact is, in their opinion, dependant on other factors, such as length of the training period, the nature and extent of work, recruitment criteria and the quality of organizational arrangement and mentoring provided to learners. This may indicate the salience of the sending and receiving institutions organizational capacity to deal with mobility.

Keywords: learning mobility, transnational training, vocational education and training graduates, tracer study

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Authors: Abha Gupta, Deepak K. Mishra

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Food security issue in India has surrounded over availability and accessibility of cereal which is regarded as the only food group to check hunger and improve nutrition. Significance of fruits, vegetables, meat and other food products have totally been neglected given the fact that they provide essential nutrients to the body. There is a need to shift the emphasis from cereal-based approach to a more diverse diet so that aim of achieving food security may change from just reducing hunger to an overall health. This paper attempts to analyse how far dietary diversity level has been achieved across different socio-economic groups in India. For this purpose, present paper sets objectives to determine (a) percentage share of different food groups to total food expenditure and consumption by background characteristics (b) source of and preference for all food items and, (c) diversity of diet across socio-economic groups. A cross sectional survey covering 304 households selected through proportional stratified random sampling was conducted in six villages of Aligarh district of Uttar Pradesh, India. Information on amount of food consumed, source of consumption and expenditure on food (74 food items grouped into 10 major food groups) was collected with a recall period of seven days. Per capita per day food consumption/expenditure was calculated through dividing consumption/expenditure by household size and number seven. Food variety score was estimated by giving 0 values to those food groups/items which had not been eaten and 1 to those which had been taken by households in last seven days. Addition of all food group/item score gave result of food variety score. Diversity of diet was computed using Herfindahl-Hirschman index. Findings of the paper show that cereal, milk, roots and tuber food groups contribute a major share in total consumption/expenditure. Consumption of these food groups vary across socio-economic groups whereas fruit, vegetables, meat and other food consumption remain low and same. Estimation of dietary diversity show higher concentration of diet due to higher consumption of cereals, milk, root and tuber products and dietary diversity slightly varies across background groups. Muslims, Scheduled caste, small farmers, lower income class, food insecure, below poverty line and labour families show higher concentration of diet as compared to their counterpart groups. These groups also evince lower mean intake of number of food item in a week due to poor economic constraints and resultant lower accessibility to number of expensive food items. Results advocate to make a shift from cereal based diet to dietary diversity which not only includes cereal and milk products but also nutrition rich food items such as fruits, vegetables, meat and other products. Integrating a dietary diversity approach in food security programmes of the country would help to achieve nutrition security as hidden hunger is widespread among the Indian population.

Keywords: dietary diversity, food Security, India, socio-economic groups

Procedia PDF Downloads 340

Authors: Khulud Alhussain, Anna Gavine, Stephen Macgillivray, Sushila Chowdhry

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Background: Estimates show that by the year 2030, mental illness will account for more than half of the global economic burden, second to non-communicable diseases. Often, the perinatal period is characterised by psychological ambivalence and a mixed anxiety-depressive condition. Maternal mental disorder is associated with perinatal anxiety and depression and affects breastfeeding behaviors. Studies also indicate that maternal mental health can considerably influence a baby's health in numerous aspects and impact the newborn health due to lack of adequate breastfeeding. However, studies reporting factors associated with breastfeeding behaviors are predominantly quantitative. Therefore, it is not clear what literature is available to understand the factors affecting breastfeeding and perinatal women’s perspectives and experiences. Aim: This review aimed to explore the perceptions and experiences of women with perinatal anxiety and depression, as well as how these experiences influence their breastfeeding behaviours. Methods: A systematic literature review of qualitative studies in line with the Enhancing Transparency in Reporting the Synthesis of Qualitative Research (ENTREQ). Four electronic databases (CINAHL, PsycINFO, Embase, and Google Scholar) were explored for relevant studies using a search strategy. The search was restricted to studies published in the English language between 2000 and 2022. Findings from the literature were screened using a pre-defined screening criterion and the quality of eligible studies was appraised using the Walsh and Downe (2006) checklist. Findings were extracted and synthesised based on Braun and Clark. The review protocol was registered on PROSPERO (Ref: CRD42022319609). Result: A total of 4947 studies were identified from the four databases. Following duplicate removal and screening 16 studies met the inclusion criteria. The studies included 87 pregnant and 302 post-partum women from 12 countries. The participants were from a variety of economic, regional, and religious backgrounds, mainly from the age of 18 to 45 years old. Three main themes were identified: Barriers to breastfeeding, breastfeeding facilitators, emotional disturbance, and breastfeeding. Seven subthemes emerged from the data: expectation versus reality, uncertainly about maternal competencies, body image and breastfeeding, lack of sufficient breastfeeding support for family and caregivers’ support, influences positive breastfeeding practices, breastfeeding education, and causes of mental strain among breastfeeding women. Breastfeeding duration is affected in women with mental health disorders, irrespective of their desire to breastfeed. Conclusion: There is significant empirical evidence that breastfeeding behaviour and perinatal mental disturbance are linked. However, there is a lack of evidence to apply the findings to Saudi women due to lack of empirical qualitative information. To improve the psychological well-being of mothers, it is crucial to explore and recognise any concerns with their mental, physical, and emotional well-being. Therefore, robust research is needed so that breastfeeding intervention researchers and policymakers can focus on specifically what needs to be done to help mentally distressed perinatal women and their new-born.

Keywords: pregnancy, perinatal period, anxiety, depression, emotional disturbance, breastfeeding

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Authors: Desmond Appiah, Fan Zhang, Shouqi Yuan, Wei Xueyuan, Stephen N. Asomani

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The side channel pump has distinctive hydraulic performance characteristics over other vane pumps because of its generation of high pressure heads in only one impeller revolution. Hence, there is soaring utilization and application in the fields of petrochemical, food processing fields, automotive and aerospace fuel pumping where high heads are required at low flows. The side channel pump is characterized by unstable flow because after fluid flows into the impeller passage, it moves into the side channel and comes back to the impeller again and then moves to the next circulation. Consequently, the flow leaves the side channel pump following a helical path. However, the pressure fluctuation exhibited in the flow greatly contributes to the unwanted noise and vibration which is associated with the flow. In this paper, a side channel pump prototype was examined thoroughly through numerical calculations based on SST k-ω turbulence model to ascertain the pressure fluctuation behavior. The pressure fluctuation intensity of the 3D unstable flow dynamics were carefully investigated under different working conditions 0.8QBEP, 1.0 QBEP and 1.2QBEP. The results showed that the pressure fluctuation distribution around the pressure side of the blade is greater than the suction side at the impeller and side channel interface (z=0) for all three operating conditions. Part-load condition 0.8QBEP recorded the highest pressure fluctuation distribution because of the high circulation velocity thus causing an intense exchanged flow between the impeller and side channel. Time and frequency domains spectra of the pressure fluctuation patterns in the impeller and the side channel were also analyzed under the best efficiency point value, QBEP using the solution from the numerical calculations. It was observed from the time-domain analysis that the pressure fluctuation characteristics in the impeller flow passage increased steadily until the flow reached the interrupter which separates low-pressure at the inflow from high pressure at the outflow. The pressure fluctuation amplitudes in the frequency domain spectrum at the different monitoring points depicted a gentle decreasing trend of the pressure amplitudes which was common among the operating conditions. The frequency domain also revealed that the main excitation frequencies occurred at 600Hz, 1200Hz, and 1800Hz and continued in the integers of the rotating shaft frequency. Also, the mass flow exchange plots indicated that the side channel pump is characterized with many vortex flows. Operating conditions 0.8QBEP, 1.0 QBEP depicted less and similar vortex flow while 1.2Q recorded many vortex flows around the inflow, middle and outflow regions. The results of the numerical calculations were finally verified experimentally. The performance characteristics curves from the simulated results showed that 0.8QBEP working condition recorded a head increase of 43.03% and efficiency decrease of 6.73% compared to 1.0QBEP. It can be concluded that for industrial applications where the high heads are mostly required, the side channel pump can be designed to operate at part-load conditions. This paper can serve as a source of information in order to optimize a reliable performance and widen the applications of the side channel pumps.

Keywords: exchanged flow, pressure fluctuation, numerical simulation, side channel pump

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Authors: U. S. Putro, L. Mayangsari, M. Siallagan, N. P. Tjahyani

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National Collective Management Institute (LKMN) in Indonesia stated that legal music products were about 77.552.008 unit while illegal music products were about 22.0688.225 unit in 1996 and this number keeps getting worse every year. Consequently, Indonesia named as one of the countries with high piracy levels in 2005. This study models people decision toward unlawful behavior, music content piracy in particular, using agent-based modeling and simulation (ABMS). The classification of actors in the model constructed in this study are legal consumer, illegal consumer, and neutral consumer. The decision toward piracy among the actors is a manifestation of the social norm which attributes are social pressure, peer pressure, social approval, and perceived prevalence of piracy. The influencing attributes fluctuate depending on the majority of surrounding behavior called social network. There are two main interventions undertaken in the model, campaign and peer influence, which leads to scenarios in the simulation: positively-framed descriptive norm message, negatively-framed descriptive norm message, positively-framed injunctive norm with benefits message, and negatively-framed injunctive norm with costs message. Using NetLogo, the model is simulated in 30 runs with 10.000 iteration for each run. The initial number of agent was set 100 proportion of 95:5 for illegal consumption. The assumption of proportion is based on the data stated that 95% sales of music industry are pirated. The finding of this study is that negatively-framed descriptive norm message has a worse reversed effect toward music piracy. The study discovers that selecting the context-based campaign is the key process to reduce the level of intention toward music piracy as unlawful behavior by increasing the compliance awareness. The context of Indonesia reveals that that majority of people has actively engaged in music piracy as unlawful behavior, so that people think that this illegal act is common behavior. Therefore, providing the information about how widespread and big this problem is could make people do the illegal consumption behavior instead. The positively-framed descriptive norm message scenario works best to reduce music piracy numbers as it focuses on supporting positive behavior and subject to the right perception on this phenomenon. Music piracy is not merely economical, but rather social phenomenon due to the underlying motivation of the actors which has shifted toward community sharing. The indication of misconception of value co-creation in the context of music piracy in Indonesia is also discussed. This study contributes theoretically that understanding how social norm configures the behavior of decision-making process is essential to breakdown the phenomenon of unlawful behavior in music industry. In practice, this study proposes that reward-based and context-based strategy is the most relevant strategy for stakeholders in music industry. Furthermore, this study provides an opportunity that findings may generalize well beyond music piracy context. As an emerging body of work that systematically constructs the backstage of law and social affect decision-making process, it is interesting to see how the model is implemented in other decision-behavior related situation.

Keywords: music piracy, social norm, behavioral decision-making, agent-based model, value co-creation

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Authors: Zhao Gao, Eran Edirisinghe

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The production of an accurate sketch of a suspect based on a verbal description obtained from a witness is an essential task for most criminal investigations. The criminal investigation system employs specifically trained professional artists to manually draw a facial image of the suspect according to the descriptions of an eyewitness for subsequent identification. Within the advancement of Deep Learning, Recurrent Neural Networks (RNN) have shown great promise in Natural Language Processing (NLP) tasks. Additionally, Generative Adversarial Networks (GAN) have also proven to be very effective in image generation. In this study, a trained GAN conditioned on textual features such as keywords automatically encoded from a verbal description of a human face using an RNN is used to generate photo-realistic facial images for criminal investigations. The intention of the proposed system is to map corresponding features into text generated from verbal descriptions. With this, it becomes possible to generate many reasonably accurate alternatives to which the witness can use to hopefully identify a suspect from. This reduces subjectivity in decision making both by the eyewitness and the artist while giving an opportunity for the witness to evaluate and reconsider decisions. Furthermore, the proposed approach benefits law enforcement agencies by reducing the time taken to physically draw each potential sketch, thus increasing response times and mitigating potentially malicious human intervention. With publically available 'CelebFaces Attributes Dataset' (CelebA) and additionally providing verbal description as training data, the proposed architecture is able to effectively produce facial structures from given text. Word Embeddings are learnt by applying the RNN architecture in order to perform semantic parsing, the output of which is fed into the GAN for synthesizing photo-realistic images. Rather than the grid search method, a metaheuristic search based on genetic algorithms is applied to evolve the network with the intent of achieving optimal hyperparameters in a fraction the time of a typical brute force approach. With the exception of the ‘CelebA’ training database, further novel test cases are supplied to the network for evaluation. Witness reports detailing criminals from Interpol or other law enforcement agencies are sampled on the network. Using the descriptions provided, samples are generated and compared with the ground truth images of a criminal in order to calculate the similarities. Two factors are used for performance evaluation: The Structural Similarity Index (SSIM) and the Peak Signal-to-Noise Ratio (PSNR). A high percentile output from this performance matrix should attribute to demonstrating the accuracy, in hope of proving that the proposed approach can be an effective tool for law enforcement agencies. The proposed approach to criminal facial image generation has potential to increase the ratio of criminal cases that can be ultimately resolved using eyewitness information gathering.

Keywords: RNN, GAN, NLP, facial composition, criminal investigation

Procedia PDF Downloads 164

Authors: Oluwaseun Adeleke, Samuel Ikan, Anthony Nwala, Mopelola Raji, Fidelis Edet

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Background: The risks associated with each pregnancy is carried almost entirely by a woman; however, the decision about whether and when to get pregnant is a subject that several others contend with her to make. The self-care concept offers women of reproductive age the opportunity to take control of their health and its determinants with or without the influence of a healthcare provider, family, and friends. DMPA-SC Self-injection (SI) is becoming the cornerstone of contraceptive self-care and has the potential to expand access and create opportunities for women to take control of their reproductive health. Methodology: To obtain insight into the influences that interfere with a woman’s capacity to make contraceptive choices independently, the Delivering Innovations in Selfcare (DISC) project conducted two intensive rounds of qualitative data collection and triangulation that included provider, client, and community mobilizer interviews, facility observations, and routine program data collection. Respondents were sampled according to a convenience sampling approach and data collected analyzed using a codebook and Atlas-TI. The research team members came together for participatory analysis workshop to explore and interpret emergent themes. Findings: Insights indicate that women are increasingly finding their voice and independently seek services to prevent a deterioration of their economic situation and achieve personal ambitions. Women who hold independent decision-making power still prefer to share decision making power with their male partners. Male partners’ influence on women’s use of family planning and self-inject was most dominant. There were examples of men’s support for women’s use of contraception to prevent unintended pregnancy, as well as men withholding support. Other men outrightly deny their partners from obtaining contraceptive services and their partners cede this sexual and reproductive health right without objection. A woman’s decision to initiate family planning is affected by myths and misconceptions, many of which have cultural and religious origins. Some tribes are known for their reluctance to use contraception and often associate stigma with the pursuit of family planning (FP) services. Information given by the provider is accepted, and, in many cases, clients cede power to providers to shape their SI user journey. A provider’s influence on a client’s decision to self-inject is reinforced by their biases and concerns. Clients are inhibited by the presence of peers during group education at the health facility. Others are motivated to seek FP services by the interest expressed by peers. There is also a growing trend in the influence of social media on FP uptake, particularly Facebook fora. Conclusion: The convenience of self-administration at home is a benefit for those that contend with various forms of social influences as well as covert users. Beyond increasing choice and reducing barriers to accessing Sexual and Reproductive Health (SRH) services, it can initiate the process of self-discovery and agency in the contraceptive user journey.

Keywords: selfcare, self-empowerment, agency, DMPA-SC, contraception, family planning, influences

Procedia PDF Downloads 71

Authors: Ja-Keoung Koo, Kensuke Nakamura, Hyohun Kim, Dongwha Shin, Yeonseok Kim, Ji-Su Ahn, Byung-Woo Hong

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The machine learning techniques based on a convolutional neural network (CNN) have been actively developed and successfully applied to a variety of image analysis tasks including reconstruction, noise reduction, resolution enhancement, segmentation, motion estimation, object recognition. The classical visual information processing that ranges from low level tasks to high level ones has been widely developed in the deep learning framework. It is generally considered as a challenging problem to derive visual interpretation from high dimensional imagery data. A CNN is a class of feed-forward artificial neural network that usually consists of deep layers the connections of which are established by a series of non-linear operations. The CNN architecture is known to be shift invariant due to its shared weights and translation invariance characteristics. However, it is often computationally intractable to optimize the network in particular with a large number of convolution layers due to a large number of unknowns to be optimized with respect to the training set that is generally required to be large enough to effectively generalize the model under consideration. It is also necessary to limit the size of convolution kernels due to the computational expense despite of the recent development of effective parallel processing machinery, which leads to the use of the constantly small size of the convolution kernels throughout the deep CNN architecture. However, it is often desired to consider different scales in the analysis of visual features at different layers in the network. Thus, we propose a CNN model where different sizes of the convolution kernels are applied at each layer based on the random projection. We apply random filters with varying sizes and associate the filter responses with scalar weights that correspond to the standard deviation of the random filters. We are allowed to use large number of random filters with the cost of one scalar unknown for each filter. The computational cost in the back-propagation procedure does not increase with the larger size of the filters even though the additional computational cost is required in the computation of convolution in the feed-forward procedure. The use of random kernels with varying sizes allows to effectively analyze image features at multiple scales leading to a better generalization. The robustness and effectiveness of the proposed CNN based on random kernels are demonstrated by numerical experiments where the quantitative comparison of the well-known CNN architectures and our models that simply replace the convolution kernels with the random filters is performed. The experimental results indicate that our model achieves better performance with less number of unknown weights. The proposed algorithm has a high potential in the application of a variety of visual tasks based on the CNN framework. Acknowledgement—This work was supported by the MISP (Ministry of Science and ICT), Korea, under the National Program for Excellence in SW (20170001000011001) supervised by IITP, and NRF-2014R1A2A1A11051941, NRF2017R1A2B4006023.

Keywords: deep learning, convolutional neural network, random kernel, random projection, dimensionality reduction, object recognition

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Authors: Euripides Antoniades

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In 1821 the Greek Revolution movement, under the political influence that arose from the French revolution, and the corresponding movements in Italy, Germany and America, requested the liberation of the nation and the establishment of an independent national state. Published topics in the British press regarding the Greek Revolution, focused on : a) the right of the Greeks to claim their freedom from Turkish domination in order to establish an independent state based on the principle of national autonomy, b) criticism regarding Turkish rule as illegal and the power of the Ottoman Sultan as arbitrary, c) the recognition of the Greek identity and its distinction from the Turkish one and d) the endorsement Greeks as the descendants of ancient Greeks. The advantage of newspaper as a media is sharing information and ideas and dealing with issues in greater depth and detail, unlike other media, such as radio or television. The London Times is a print publication that presents, in chronological or thematic order, the news, opinions or announcements about the most important events that have occurred in a place during a specified period of time. This paper employs the rich archive of The London Times archive by quoting extracts from publications of that period, to convey the British public perspective regarding the Greek Revolution from its beginning until the London Protocol of 1828. Furthermore, analyses the publications of the British newspaper in terms of the number of references to the Greek revolution, front page and editorial references as well as the size of publications on the revolution during the period 1821-1828. A combination of qualitative and quantitative content analysis was applied. An attempt was made to record Greek Revolution references along with the usage of specific words and expressions that contribute to the representation of the historical events and their exposure to the reading public. Key finds of this research reveal that a) there was a frequency of passionate daily articles concerning the events in Greece, their length, and context in The London Times, b) the British public opinion was influenced by this particular newspaper and c) the newspaper published various news about the revolution by adopting the role of animator of the Greek struggle. For instance, war events and the battles of Wallachin and Moldavia, Hydra, Crete, Psara, Mesollogi, Peloponnese were presented not only for informing the readers but for promoting the essential need for freedom and the establishment of an independent Greek state. In fact, this type of news was the main substance of the The London Times’ structure, establishing a positive image about the Greek Revolution contributing to the European diplomatic development such as the standpoint of France, - that did not wish to be detached from the conclusions regarding the English loans and the death of Alexander I of Russia and his succession by the ambitious Nicholas. These factors offered a change in the attitude of the British and Russians respectively assuming a positive approach towards Greece. The Great Powers maintained a neutral position in the Greek-Ottoman conflict, same time they engaged in Greek power increasement by offering aid.

Keywords: Greece, revolution, newspaper, the London times, London, great britain, mass media

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Authors: Jingsi Li, Neil S. Ferguson

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Time pressure could have an influence on the productivity, quality of decision making, and the efficiency of problem-solving. This has been mostly stemmed from cognitive research or psychological literature. However, a salient scarce discussion has been held for transport adjacent fields. It is conceivable that in many activity-travel contexts, time pressure is a potentially important factor since an excessive amount of decision time may incur the risk of late arrival to the next activity. The activity-travel rescheduling behavior is commonly explained by costs and benefits of factors such as activity engagements, personal intentions, social requirements, etc. This paper hypothesizes that an additional factor of perceived time pressure could affect travelers’ rescheduling behavior, thus leading to an impact on travel demand management. Time pressure may arise from different ways and is assumed here to be essentially incurred due to travelers planning their schedules without an expectation of unforeseen elements, e.g., transport disruption. In addition to a linear-additive utility-maximization model, the less computationally compensatory heuristic models are considered as an alternative to simulate travelers’ responses. The paper will contribute to travel behavior modeling research by investigating the following questions: how to measure the time pressure properly in an activity-travel day plan context? How do travelers reschedule their plans to cope with the time pressure? How would the importance of the activity affect travelers’ rescheduling behavior? What will the behavioral model be identified to describe the process of making activity-travel rescheduling decisions? How do these identified coping strategies affect the transport network? In this paper, a Mixed Heuristic Model (MHM) is employed to identify the presence of different choice heuristics through a latent class approach. The data about travelers’ activity-travel rescheduling behavior is collected via a web-based interactive survey where a fictitious scenario is created comprising multiple uncertain events on the activity or travel. The experiments are conducted in order to gain a real picture of activity-travel reschedule, considering the factor of time pressure. The identified behavioral models are then integrated into a multi-agent transport simulation model to investigate the effect of the rescheduling strategy on the transport network. The results show that an increased proportion of travelers use simpler, non-compensatory choice strategies instead of compensatory methods to cope with time pressure. Specifically, satisfying - one of the heuristic decision-making strategies - is adopted commonly since travelers tend to abandon the less important activities and keep the important ones. Furthermore, the importance of the activity is found to increase the weight of negative information when making trip-related decisions, especially route choices. When incorporating the identified non-compensatory decision-making heuristic models into the agent-based transport model, the simulation results imply that neglecting the effect of perceived time pressure may result in an inaccurate forecast of choice probability and overestimate the affectability to the policy changes.

Keywords: activity-travel rescheduling, decision making under uncertainty, mixed heuristic model, perceived time pressure, travel demand management

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Authors: Wiam El Kheir, Anais Dumais, Maude Beaudoin, Bernard Marcos, Nick Virgilio, Benoit Paquette, Nathalie Faucheux, Marc-Antoine Lauzon

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The high infiltrative pattern of glioblastoma multiforme cells (GBM) is the main cause responsible for the actual standard treatments failure. The tumor high heterogeneity, the interstitial fluid flow (IFF) and chemokines guides GBM cells migration in the brain parenchyma resulting in tumor recurrence. Drug delivery systems emerged as an alternative approach to develop effective treatments for the disease. Some recent studies have proposed to harness the effect CXC-lchemokine-ligand-12 to direct and control the cancer cell migration through delivery system. However, the dynamics of the brain environment on the delivery system remains poorly understood. Nanoparticles (NPs) and hydrogels are known as good carriers for the encapsulation of different agents and control their release. We studied the release of CXCL12 (free or loaded into NPs) from an alginate-based hydrogel under static and indirect perfusion (IP) conditions. Under static conditions, the main phenomena driving CXCL12 release from the hydrogel was diffusion with the presence of strong interactions between the positively charged CXCL12 and the negatively charge alginate. CXCL12 release profiles were independent from the initial mass loadings. Afterwards, we demonstrated that the release could tuned by loading CXCL12 into Alginate/Chitosan-Nanoparticles (Alg/Chit-NPs) and embedded them into alginate-hydrogel. The initial burst release was substantially attenuated and the overall cumulative release percentages of 21%, 16% and 7% were observed for initial mass loadings of 0.07, 0.13 and 0.26 µg, respectively, suggesting stronger electrostatic interactions. Results were mathematically modeled based on Fick’s second law of diffusion framework developed previously to estimate the effective diffusion coefficient (Deff) and the mass transfer coefficient. Embedding the CXCL12 into NPs decreased the Deff an order of magnitude, which was coherent with experimental data. Thereafter, we developed an in-vitro 3D model that takes into consideration the convective contribution of the brain IFF to study CXCL12 release in an in-vitro microenvironment that mimics as faithfully as possible the human brain. From is unique design, the model also allowed us to understand the effect of IP on CXCL12 release in respect to time and space. Four flow rates (0.5, 3, 6.5 and 10 µL/min) which may increase CXCL12 release in-vivo depending on the tumor location were assessed. Under IP, cumulative percentages varying between 4.5-7.3%, 23-58.5%, 77.8-92.5% and 89.2-95.9% were released for the three initial mass loadings of 0.08, 0.16 and 0.33 µg, respectively. As the flow rate increase, IP culture conditions resulted in a higher release of CXCL12 compared to static conditions as the convection contribution became the main driving mass transport phenomena. Further, depending on the flow rate, IP had a direct impact on CXCL12 distribution within the simulated brain tissue, which illustrates the importance of developing such 3D in-vitro models to assess the efficiency of a delivery system targeting the brain. In future work, using this very model, we aim to understand the impact of the different phenomenon occurring on GBM cell behaviors in response to the resulting chemokine gradient subjected to various flow while allowing them to express their invasive characteristics in an in-vitro microenvironment that mimics the in-vivo brain parenchyma.

Keywords: 3D culture system, chemokines gradient, glioblastoma multiforme, kinetic release, mathematical modeling

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Authors: Marta Paszkiewicz, Justyna Łuczak, Martyna Marchelek, Adriana Zaleska-Medynska

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In recent years, photocatalytical processes have been intensively investigated for destruction of pollutants, hydrogen evolution, disinfection of water, air and surfaces, for the construction of self-cleaning materials (tiles, glass, fibres, etc.). Titanium dioxide (TiO2) is the most popular material used in heterogeneous photocatalysis due to its excellent properties, such as high stability, chemical inertness, non-toxicity and low cost. It is well known that morphology and microstructure of TiO2 significantly influence the photocatalytic activity. This characteristics as well as other physical and structural properties of photocatalysts, i.e., specific surface area or density of crystalline defects, could be controlled by preparation route. In this regard, TiO2 particles can be obtained by sol-gel, hydrothermal, sonochemical methods, chemical vapour deposition and alternatively, by ionothermal synthesis using ionic liquids (ILs). In the TiO2 particles synthesis ILs may play a role of a solvent, soft template, reagent, agent promoting reduction of the precursor or particles stabilizer during synthesis of inorganic materials. In this work, the effect of the ILs anion type on morphology and photoactivity of TiO2 is presented. The preparation of TiO2 microparticles with spherical structure was successfully achieved by solvothermal method, using tetra-tert-butyl orthotitatane (TBOT) as the precursor. The reaction process was assisted by an ionic liquids 1-butyl-3-methylimidazolium bromide [BMIM][Br], 1-butyl-3-methylimidazolium tetrafluoroborate [BMIM][BF4] and 1-butyl-3-methylimidazolium haxafluorophosphate [BMIM][PF6]. Various molar ratios of all ILs to TBOT (IL:TBOT) were chosen. For comparison, reference TiO2 was prepared using the same method without IL addition. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), Brenauer-Emmett-Teller surface area (BET), NCHS analysis, and FTIR spectroscopy were used to characterize the surface properties of the samples. The photocatalytic activity was investigated by means of phenol photodegradation in the aqueous phase as a model pollutant, as well as formation of hydroxyl radicals based on detection of fluorescent product of coumarine hydroxylation. The analysis results showed that the TiO2 microspheres had spherical structure with the diameters ranging from 1 to 6 µm. The TEM micrographs gave a bright observation of the samples in which the particles were comprised of inter-aggregated crystals. It could be also observed that the IL-assisted TiO2 microspheres are not hollow, which provides additional information about possible formation mechanism. Application of the ILs results in rise of the photocatalytic activity as well as BET surface area of TiO2 as compared to pure TiO2. The results of the formation of 7-hydroxycoumarin indicated that the increased amount of ·OH produced at the surface of excited TiO2 for samples TiO2_ILs well correlated with more efficient degradation of phenol. NCHS analysis showed that ionic liquids remained on the TiO2 surface confirming structure directing role of that compounds.

Keywords: heterogeneous photocatalysis, IL-assisted synthesis, ionic liquids, TiO2

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Authors: Ana L. M. Pavan, Guilherme Giacomini, Allan F. F. Alves, Marcela De Oliveira, Fernando A. B. Neto, Maria E. D. Rosa, Andre P. Trindade, Diana R. De Pina

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Mammography is a worldwide image modality used to diagnose breast cancer, even in asymptomatic women. Due to its large availability, mammograms can be used to measure breast density and to predict cancer development. Women with increased mammographic density have a four- to sixfold increase in their risk of developing breast cancer. Therefore, studies have been made to accurately quantify mammographic breast density. In clinical routine, radiologists perform image evaluations through BIRADS (Breast Imaging Reporting and Data System) assessment. However, this method has inter and intraindividual variability. An automatic objective method to measure breast density could relieve radiologist’s workload by providing a first aid opinion. However, pectoral muscle is a high density tissue, with similar characteristics of fibroglandular tissues. It is consequently hard to automatically quantify mammographic breast density. Therefore, a pre-processing is needed to segment the pectoral muscle which may erroneously be quantified as fibroglandular tissue. The aim of this work was to develop an automatic algorithm to segment and extract pectoral muscle in digital mammograms. The database consisted of thirty medio-lateral oblique incidence digital mammography from São Paulo Medical School. This study was developed with ethical approval from the authors’ institutions and national review panels under protocol number 3720-2010. An algorithm was developed, in Matlab® platform, for the pre-processing of images. The algorithm uses image processing tools to automatically segment and extract the pectoral muscle of mammograms. Firstly, it was applied thresholding technique to remove non-biological information from image. Then, the Hough transform is applied, to find the limit of the pectoral muscle, followed by active contour method. Seed of active contour is applied in the limit of pectoral muscle found by Hough transform. An experienced radiologist also manually performed the pectoral muscle segmentation. Both methods, manual and automatic, were compared using the Jaccard index and Bland-Altman statistics. The comparison between manual and the developed automatic method presented a Jaccard similarity coefficient greater than 90% for all analyzed images, showing the efficiency and accuracy of segmentation of the proposed method. The Bland-Altman statistics compared both methods in relation to area (mm²) of segmented pectoral muscle. The statistic showed data within the 95% confidence interval, enhancing the accuracy of segmentation compared to the manual method. Thus, the method proved to be accurate and robust, segmenting rapidly and freely from intra and inter-observer variability. It is concluded that the proposed method may be used reliably to segment pectoral muscle in digital mammography in clinical routine. The segmentation of the pectoral muscle is very important for further quantifications of fibroglandular tissue volume present in the breast.

Keywords: active contour, fibroglandular tissue, hough transform, pectoral muscle

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Authors: Glauco M. M. M. Lustosa, João Paulo C. Costa, Sonia M. Zanetti, Mario Cilense, Leinig Antônio Perazolli, Maria Aparecida Zaghete

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The contamination of the environment has been one of the biggest problems of our time, mostly due to developments of many industries. SnO2 is an n-type semiconductor with band gap about 3.5 eV and has its electrical conductivity dependent of type and amount of modifiers agents added into matrix ceramic during synthesis process, allowing applications as sensing of gaseous pollutants on ambient. The chemical synthesis by polymeric precursor method consists in a complexation reaction between tin ion and citric acid at 90 °C/2 hours and subsequently addition of ethyleneglycol for polymerization at 130 °C/2 hours. It also prepared polymeric resin of zinc, cobalt and niobium ions. Stoichiometric amounts of the solutions were mixed to obtain the systems (Zn, Nb)-SnO2 and (Co, Nb) SnO2 . The metal immobilization reduces its segregation during the calcination resulting in a crystalline oxide with high chemical homogeneity. The resin was pre-calcined at 300 °C/1 hour, milled in Atritor Mill at 500 rpm/1 hour, and then calcined at 600 °C/2 hours. X-Ray Diffraction (XDR) indicated formation of SnO2 -rutile phase (JCPDS card nº 41-1445). The characterization by Scanning Electron Microscope of High Resolution showed spherical ceramic powder nanostructured with 10-20 nm of diameter. 20 mg of SnO2 -based powder was kept in 20 ml of isopropyl alcohol and then taken to an electrophoretic deposition (EPD) system. The EPD method allows control the thickness films through the voltage or current applied in the electrophoretic cell and by the time used for deposition of ceramics particles. This procedure obtains films in a short time with low costs, bringing prospects for a new generation of smaller size devices with easy integration technology. In this research, films were obtained in an alumina substrate with interdigital electrodes after applying 2 kV during 5 and 10 minutes in cells containing alcoholic suspension of (Zn, Nb)-SnO2 and (Co, Nb) SnO2 of powders, forming a sensing layer. The substrate has designed integrated micro hotplates that provide an instantaneous and precise temperature control capability when a voltage is applied. The films were sintered at 900 and 1000 °C in a microwave oven of 770 W, adapted by the research group itself with a temperature controller. This sintering is a fast process with homogeneous heating rate which promotes controlled growth of grain size and also the diffusion of modifiers agents, inducing the creation of intrinsic defects which will change the electrical characteristics of SnO2 -based powders. This study has successfully demonstrated a microfabricated system with an integrated micro-hotplate for detection of CO and NO2 gas at different concentrations and temperature, with self-heating SnO2 - based nanoparticles films, being suitable for both industrial process monitoring and detection of low concentrations in buildings/residences in order to safeguard human health. The results indicate the possibility for development of gas sensors devices with low power consumption for integration in portable electronic equipment with fast analysis. Acknowledgments The authors thanks to the LMA-IQ for providing the FEG-SEM images, and the financial support of this project by the Brazilian research funding agencies CNPq, FAPESP 2014/11314-9 and CEPID/CDMF- FAPESP 2013/07296-2.

Keywords: chemical synthesis, electrophoretic deposition, self-heating, gas sensor

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Authors: Magdalena Chrabąszcz, Teresa Wolniewicz, Cezary Maciejewski, Joanna Czuwara

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BACKGROUND: Dermoscopy is a clinical tool known to improve the early detection of melanoma and other malignancies of the skin. Over the past few years melanoma has grown into a disease of socio-economic importance due to the increasing incidence and persistently high mortality rates. Early diagnosis remains the best method to reduce melanoma and non-melanoma skin cancer– related mortality and morbidity. Dermoscopy is a noninvasive technique that consists of viewing pigmented skin lesions through a hand-held lens. This simple procedure increases melanoma diagnostic accuracy by up to 35%. Dermoscopy is currently the standard for clinical differential diagnosis of cutaneous melanoma and for qualifying lesion for the excision biopsy. Like any clinical tool, training is required for effective use. The introduction of small and handy dermoscopes contributed significantly to the switch of dermatoscopy toward a first-level useful tool. Non-dermatologist physicians are well positioned for opportunistic melanoma detection; however, education in the skin cancer examination is limited during medical school and traditionally lecture-based. AIM: The aim of this randomized study was to determine whether the adjunct of dermoscopy to the standard fourth year medical curriculum improves the ability of medical students to distinguish between benign and malignant lesions and assess acceptability and satisfaction with the intervention. METHODS: We performed a prospective study in 2 cohorts of fourth-year medical students at Medical University of Warsaw. Groups having dermatology course, were randomly assigned to:  cohort A: with limited access to dermatoscopy from their teacher only – 1 dermatoscope for 15 people  Cohort B: with a full access to use dermatoscopy during their clinical classes:1 dermatoscope for 4 people available constantly plus 15-minute dermoscopy tutorial. Students in both study arms got an image-based test of 10 lesions to assess ability to differentiate benign from malignant lesions and postintervention survey collecting minimal background information, attitudes about the skin cancer examination and course satisfaction. RESULTS: The cohort B had higher scores than the cohort A in recognition of nonmelanocytic (P < 0.05) and melanocytic (P <0.05) lesions. Medical students who have a possibility to use dermatoscope by themselves have also a higher satisfaction rates after the dermatology course than the group with limited access to this diagnostic tool. Moreover according to our results they were more motivated to learn dermatoscopy and use it in their future everyday clinical practice. LIMITATIONS: There were limited participants. Further study of the application on clinical practice is still needed. CONCLUSION: Although the use of dermatoscope in dermatology as a specialty is widely accepted, sufficiently validated clinical tools for the examination of potentially malignant skin lesions are lacking in general practice. Introducing medical students to dermoscopy in their fourth year curricula of medical school may improve their ability to differentiate benign from malignant lesions. It can can also encourage students to use dermatoscopy in their future practice which can significantly improve early recognition of malignant lesions and thus decrease melanoma mortality.

Keywords: dermatoscopy, early detection of melanoma, medical education, skin cancer

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Authors: Begona del Pino, Beatriz Prieto, Alberto Prieto

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Two opposite approaches to teaching can be considered: in-class learning (teacher-oriented) versus virtual learning (student-oriented). The most known example of the latter is Massive Online Open Courses (MOOCs). Both methodologies have pros and cons. Nowadays there is an increasing trend towards combining both of them. Blending learning is considered a valuable tool for improving learning since it combines student-centred interactive e-learning and face to face instruction. The aim of this contribution is to exchange and share the experience and research results of a blended-learning project that took place in the University of Granada (Spain). The research objective was to prove how combining didactic resources of a MOOC with in-class teaching, interacting directly with students, can substantially improve academic results, as well as student acceptance. The proposed methodology is based on the use of flipped learning technics applied to the subject ‘Fundamentals of Computer Science’ of the first course of two degrees: Telecommunications Engineering, and Industrial Electronics. In this proposal, students acquire the theoretical knowledges at home through a MOOC platform, where they watch video-lectures, do self-evaluation tests, and use other academic multimedia online resources. Afterwards, they have to attend to in-class teaching where they do other activities in order to interact with teachers and the rest of students (discussing of the videos, solving of doubts and practical exercises, etc.), trying to overcome the disadvantages of self-regulated learning. The results are obtained through the grades of the students and their assessment of the blended experience, based on an opinion survey conducted at the end of the course. The major findings of the study are the following: The percentage of students passing the subject has grown from 53% (average from 2011 to 2014 using traditional learning methodology) to 76% (average from 2015 to 2018 using blended methodology). The average grade has improved from 5.20±1.99 to 6.38±1.66. The results of the opinion survey indicate that most students preferred blended methodology to traditional approaches, and positively valued both courses. In fact, 69% of students felt ‘quite’ or ‘very’ satisfied with the classroom activities; 65% of students preferred the flipped classroom methodology to traditional in-class lectures, and finally, 79% said they were ‘quite’ or ‘very’ satisfied with the course in general. The main conclusions of the experience are the improvement in academic results, as well as the highly satisfactory assessments obtained in the opinion surveys. The results confirm the huge potential of combining MOOCs in formal undergraduate studies with on-campus learning activities. Nevertheless, the results in terms of students’ participation and follow-up have a wide margin for improvement. The method is highly demanding for both students and teachers. As a recommendation, students must perform the assigned tasks with perseverance, every week, in order to take advantage of the face-to-face classes. This perseverance is precisely what needs to be promoted among students because it clearly brings about an improvement in learning.

Keywords: blended learning, educational paradigm, flipped classroom, flipped learning technologies, lessons learned, massive online open course, MOOC, teacher roles through technology

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Authors: Achraf Al Faraj, Asma Sultana Shaik, Baraa Al Sayed

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Specific and effective targeting of drug delivery systems (DDS) to cancerous sites remains a major challenge for a better diagnostic and therapy. Recently, SWCNTs with their unique physicochemical properties and the ability to cross the cell membrane show promising in the biomedical field. The purpose of this study was first to develop a biocompatible iron oxide tagged SWCNTs as diagnostic nanoprobes to allow their noninvasive detection using MRI and their preferential targeting in a breast cancer murine model by placing an optimized flexible magnet over the tumor site. Magnetic targeting was associated to specific antibody-conjugated SWCNTs active targeting. The therapeutic efficacy of doxorubicin-conjugated SWCNTs was assessed, and the superiority of diffusion-weighted (DW-) MRI as sensitive imaging biomarker was investigated. Short Polyvinylpyrrolidone (PVP) stabilized water soluble SWCNTs were first developed, tagged with iron oxide nanoparticles and conjugated with Endoglin/CD105 monoclonal antibodies. They were then conjugated with doxorubicin drugs. SWCNTs conjugates were extensively characterized using TEM, UV-Vis spectrophotometer, dynamic light scattering (DLS) zeta potential analysis and electron spin resonance (ESR) spectroscopy. Their MR relaxivities (i.e. r1 and r2*) were measured at 4.7T and their iron content and metal impurities quantified using ICP-MS. SWCNTs biocompatibility and drug efficacy were then evaluated both in vitro and in vivo using a set of immunological assays. Luciferase enhanced bioluminescence 4T1 mouse mammary tumor cells (4T1-Luc2) were injected into the right inguinal mammary fat pad of Balb/c mice. Tumor bearing mice received either free doxorubicin (DOX) drug or SWCNTs with or without either DOX or iron oxide nanoparticles. A multi-pole 10x10mm high-energy flexible magnet was maintained over the tumor site during 2 hours post-injections and their properties and polarity were optimized to allow enhanced magnetic targeting of SWCNTs toward the primary tumor site. Tumor volume was quantified during the follow-up investigation study using a fast spin echo MRI sequence. In order to detect the homing of SWCNTs to the main tumor site, susceptibility-weighted multi-gradient echo (MGE) sequence was used to generate T2* maps. Apparent diffusion coefficient (ADC) measurements were also performed as a sensitive imaging biomarker providing early and better assessment of disease treatment. At several times post-SWCNT injection, histological analysis were performed on tumor extracts and iron-loaded SWCNT were quantified using ICP-MS in tumor sites, liver, spleen, kidneys, and lung. The optimized multi-poles magnet revealed an enhanced targeting of magnetic SWCNTs to the primary tumor site, which was found to be much higher than the active targeting achieved using antibody-conjugated SWCNTs. Iron-loading allowed their sensitive noninvasive tracking after intravenous administration using MRI. The active targeting of doxorubicin through magnetic antibody-conjugated SWCNTs nanoprobes was found to considerably decrease the primary tumor site and may have inhibited the development of metastasis in the tumor-bearing mice lung. ADC measurements in DW-MRI were found to significantly increase in a time-dependent manner after the injection of DOX-conjugated SWCNTs complexes.

Keywords: single-walled carbon nanotubes, nanomedicine, magnetic resonance imaging, cancer diagnosis and therapy

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Authors: Aamir Shahzad, Mao-Gang He

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Currently, dusty plasmas motivated the researchers' widespread interest. Since the last two decades, substantial efforts have been made by the scientific and technological community to investigate the transport properties and their nonlinear behavior of three-dimensional and two-dimensional nonideal complex (dusty plasma) liquids (NICDPLs). Different calculations have been made to sustain and utilize strongly coupled NICDPLs because of their remarkable scientific and industrial applications. Understanding of the thermophysical properties of complex liquids under various conditions is of practical interest in the field of science and technology. The determination of thermal conductivity is also a demanding question for thermophysical researchers, due to some reasons; very few results are offered for this significant property. Lack of information of the thermal conductivity of dense and complex liquids at different parameters related to the industrial developments is a major barrier to quantitative knowledge of the heat flux flow from one medium to another medium or surface. The exact numerical investigation of transport properties of complex liquids is a fundamental research task in the field of thermophysics, as various transport data are closely related with the setup and confirmation of equations of state. A reliable knowledge of transport data is also important for an optimized design of processes and apparatus in various engineering and science fields (thermoelectric devices), and, in particular, the provision of precise data for the parameters of heat, mass, and momentum transport is required. One of the promising computational techniques, the homogenous nonequilibrium molecular dynamics (HNEMD) simulation, is over viewed with a special importance on the application to transport problems of complex liquids. This proposed work is particularly motivated by the FIRST TIME to modify the problem of heat conduction equations leads to polynomial velocity and temperature profiles algorithm for the investigation of transport properties with their nonlinear behaviors in the NICDPLs. The aim of proposed work is to implement a NEMDS algorithm (Poiseuille flow) and to delve the understanding of thermal conductivity behaviors in Yukawa liquids. The Yukawa system is equilibrated through the Gaussian thermostat in order to maintain the constant system temperature (canonical ensemble ≡ NVT)). The output steps will be developed between 3.0×105/ωp and 1.5×105/ωp simulation time steps for the computation of λ data. The HNEMD algorithm shows that the thermal conductivity is dependent on plasma parameters and the minimum value of lmin shifts toward higher G with an increase in k, as expected. New investigations give more reliable simulated data for the plasma conductivity than earlier known simulation data and generally the plasma λ0 by 2%-20%, depending on Γ and κ. It has been shown that the obtained results at normalized force field are in satisfactory agreement with various earlier simulation results. This algorithm shows that the new technique provides more accurate results with fast convergence and small size effects over a wide range of plasma states.

Keywords: molecular dynamics simulation, thermal conductivity, nonideal complex plasma, Poiseuille flow

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Authors: Rachel Danielson, Brendan Bohannan, S.M. Tsai, Kyle Meyer, Jorge L.M. Rodrigues

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The Amazon Rainforest is a global diversity hotspot and crucial carbon sink, but approximately 20% of its total extent has been deforested- primarily for the establishment of cattle pasture. Understanding the impact of this large-scale disturbance on soil microbial community composition and activity is crucial in understanding potentially consequential shifts in nutrient or greenhouse gas cycling, as well as adding to the body of knowledge concerning how these complex communities respond to human disturbance. In this study, surface soils (0-10cm) were collected from three forests and three 45-year-old pastures in Rondonia, Brazil (the Amazon state with the greatest rate of forest destruction) in order to determine the impact of forest conversion on microbial communities involved in nitrogen fixation. Soil chemical and physical parameters were paired with measurements of microbial activity and genetic profiles to determine how community composition and process rates relate to environmental conditions. Measuring both the natural abundance of 15N in total soil N, as well as incorporation of enriched 15N2 under incubation has revealed that conversion of primary forest to cattle pasture results in a significant increase in the rate of nitrogen fixation by free-living diazotrophs. Quantification of nifH gene copy numbers (an essential subunit encoding the nitrogenase enzyme) correspondingly reveals a significant increase of genes in pasture compared to forest soils. Additionally, genetic sequencing of both nifH genes and transcripts shows a significant increase in the diversity of the present and metabolically active diazotrophs within the soil community. Levels of both organic and inorganic nitrogen tend to be lower in pastures compared to forests, with ammonium rather than nitrate as the dominant inorganic form. However, no significant or consistent differences in total, extractable, permanganate-oxidizable, or loss-on-ignition carbon are present between the two land-use types. Forest conversion is associated with a 0.5- 1.0 unit pH increase, but concentrations of many biologically relevant nutrients such as phosphorus do not increase consistently. Increases in free-living diazotrophic community abundance and activity appear to be related to shifts in carbon to nitrogen pool ratios. Furthermore, there may be an important impact of transient, low molecular weight plant-root-derived organic carbon on free-living diazotroph communities not captured in this study. Preliminary analysis of nitrogenase gene variant composition using NovoSeq metagenomic sequencing indicates that conversion of forest to pasture may significantly enrich vanadium-based nitrogenases. This indication is complemented by a significant decrease in available soil molybdenum. Very little is known about the ecology of diazotrophs utilizing vanadium-based nitrogenases, so further analysis may reveal important environmental conditions favoring their abundance and diversity in soil systems. Taken together, the results of this study indicate a significant change in nitrogen cycling and diazotroph community composition with the conversion of the Amazon Rainforest. This may have important implications for the sustainability of cattle pastures once established since nitrogen is a crucial nutrient for forage grass productivity.

Keywords: free-living diazotrophs, land use change, metagenomic sequencing, nitrogen fixation

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Authors: Hwang Ho Kim, Do Gyun Kim, Jin Young Choi, Sang Chul Park

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Since tire production process is very complicated, company-wide management of it is very difficult, necessitating considerable amounts of capital and labors. Thus, productivity should be enhanced and maintained competitive by developing and applying effective production plans. Among major processes for tire manufacturing, consisting of mixing component preparation, building and curing, the mixing process is an essential and important step because the main component of tire, called compound, is formed at this step. Compound as a rubber synthesis with various characteristics plays its own role required for a tire as a finished product. Meanwhile, scheduling tire mixing process is similar to flexible job shop scheduling problem (FJSSP) because various kinds of compounds have their unique orders of operations, and a set of alternative machines can be used to process each operation. In addition, setup time required for different operations may differ due to alteration of additives. In other words, each operation of mixing processes requires different setup time depending on the previous one, and this kind of feature, called sequence dependent setup time (SDST), is a very important issue in traditional scheduling problems such as flexible job shop scheduling problems. However, despite of its importance, there exist few research works dealing with the tire mixing process. Thus, in this paper, we consider the scheduling problem for tire mixing process and suggest an efficient particle swarm optimization (PSO) algorithm to minimize the makespan for completing all the required jobs belonging to the process. Specifically, we design a particle encoding scheme for the considered scheduling problem, including a processing sequence for compounds and machine allocation information for each job operation, and a method for generating a tire mixing schedule from a given particle. At each iteration, the coordination and velocity of particles are updated, and the current solution is compared with new solution. This procedure is repeated until a stopping condition is satisfied. The performance of the proposed algorithm is validated through a numerical experiment by using some small-sized problem instances expressing the tire mixing process. Furthermore, we compare the solution of the proposed algorithm with it obtained by solving a mixed integer linear programming (MILP) model developed in previous research work. As for performance measure, we define an error rate which can evaluate the difference between two solutions. As a result, we show that PSO algorithm proposed in this paper outperforms MILP model with respect to the effectiveness and efficiency. As the direction for future work, we plan to consider scheduling problems in other processes such as building, curing. We can also extend our current work by considering other performance measures such as weighted makespan or processing times affected by aging or learning effects.

Keywords: compound, error rate, flexible job shop scheduling problem, makespan, particle encoding scheme, particle swarm optimization, sequence dependent setup time, tire mixing process

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Authors: Delsy Salinas, Andreia Garcês, Augusto Silva, Paula Brilhante Simões

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Urinary tract infection (UTI) is a common disease affecting dogs and cats in both community and hospital environment. Bacteria is the most frequent agent isolated, fewer than 1% of infections are due to parasitic, fungal, or viral agents. Common symptoms and laboratory abnormalities includeabdominal pain, pyrexia, renomegaly, and neutrophilia with left shift. A rapid and precise identification of the bacterial agent is still a challenge in veterinarian laboratories. Therefore, this cross-sectional study aims to describe bacterial colony patterns of urine samples by using chromID™ CPS® EliteAgar (BioMérieux, France) from canine and feline specimens submitted to a veterinary laboratory in Portugal (INNO Veterinary Laboratory, Braga)from January to March2022. All urine samples were cultivated in CPS Elite Agar with calibrated 1 µL inoculating loop and incubated at 37ºC for 18-24h. Color,size, and shape (regular or irregular outline)were recorded for all samples. All colonies were classified as Gram-negative or Gram-positive bacteriausing Gram stain (PREVI® Color BioMérieux, France) and determined if they were pure colonies. Identification of bacteria species was performed using GP and GN cards inVitek 2® Compact(BioMérieux, France). A total of 256/1003 submitted urine samples presented bacterial growth, from which 172 isolates were included in this study. The sample’s population included 111 dogs (n=45 males and n=66 females) and 61 cats (n=35 males and n=26 females). The most frequent isolated bacteria wasEscherichia coli (44,7%), followed by Proteus mirabilis (13,4%). All Escherichia coli isolates presented red to burgundy colonies, a colony diameter between 2 to 6 mm, and regular or irregular outlines. Similarly, 100% of Proteus mirabilis isolates were dark yellow colonies with a diffuse pigment and the same size and shape as Escherichia coli. White and pink pale colonies where Staphylococcus species exclusively and S. pseudintermedius was the most frequent (8,2 %). Cian to blue colonies were mostly Enterococcusspp. (8,2%) and Streptococcus spp. (4,6%). Beige to brown colonies were Pseudomonas aeruginosa (2,9%) and Citrobacter spp. (1,2%).Klebsiella spp.,Serratia spp. and Enterobacter spp were green colonies. All Gram-positive isolates were 1 to 2 mm diameter long and had a regular outline, meanwhile, Gram-negative rods presented variable patterns. This results showed that theprevalence of E coli and P. mirabilis as uropathogenic agents follows the same trends in Europe as previously described in other studies. Both agents presented a particular color pattern in CPS Elite Agar to identify them without needing complementary tests. No other bacteria genus could be correlated strongly to a specific color pattern, and similar results have been observed instudies using human’s samples. Chromogenic media shows a great advantage for common urine bacteria isolation than traditional COS, McConkey, and CLEDAgar mediums in a routine context, especially when mixed fermentative Gram-negative agents grow simultaneously. In addition, CPS Elite Agar is versatile for Artificial Intelligent Reading Plates Systems. Routine veterinarian laboratories could use CPS Elite Agar for a rapid screening for bacteria identification,mainlyE coli and P.mirabilis, saving 6h to 10h of automatized identification.

Keywords: cats, CPS elite agar, dogs, urine pathogens

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Authors: Ammar Alali, Mahmoud Abughaban

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Cost reduction and drilling optimization is the goal of many drilling operators. Historically, stuck pipe incidents were a major segment of non-productive time (NPT) associated costs. Traditionally, stuck pipe problems are part of the operations and solved post-sticking. However, the real key to savings and success is in predicting the stuck pipe incidents and avoiding the conditions leading to its occurrences. Previous attempts in stuck-pipe predictions have neglected the local geology of the problem. The proposed predictive tool utilizes geophysical data processing techniques and Machine Learning (ML) algorithms to predict drilling activities events in real-time using surface drilling data with minimum computational power. The method combines two types of analysis: (1) real-time prediction, and (2) cause analysis. Real-time prediction aggregates the input data, including historical drilling surface data, geological formation tops, and petrophysical data, from wells within the same field. The input data are then flattened per the geological formation and stacked per stuck-pipe incidents. The algorithm uses two physical methods (stacking and flattening) to filter any noise in the signature and create a robust pre-determined pilot that adheres to the local geology. Once the drilling operation starts, the Wellsite Information Transfer Standard Markup Language (WITSML) live surface data are fed into a matrix and aggregated in a similar frequency as the pre-determined signature. Then, the matrix is correlated with the pre-determined stuck-pipe signature for this field, in real-time. The correlation used is a machine learning Correlation-based Feature Selection (CFS) algorithm, which selects relevant features from the class and identifying redundant features. The correlation output is interpreted as a probability curve of stuck pipe incidents prediction in real-time. Once this probability passes a fixed-threshold defined by the user, the other component, cause analysis, alerts the user of the expected incident based on set pre-determined signatures. A set of recommendations will be provided to reduce the associated risk. The validation process involved feeding of historical drilling data as live-stream, mimicking actual drilling conditions, of an onshore oil field. Pre-determined signatures were created for three problematic geological formations in this field prior. Three wells were processed as case studies, and the stuck-pipe incidents were predicted successfully, with an accuracy of 76%. This accuracy of detection could have resulted in around 50% reduction in NPT, equivalent to 9% cost saving in comparison with offset wells. The prediction of stuck pipe problem requires a method to capture geological, geophysical and drilling data, and recognize the indicators of this issue at a field and geological formation level. This paper illustrates the efficiency and the robustness of the proposed cross-disciplinary approach in its ability to produce such signatures and predicting this NPT event.

Keywords: drilling optimization, hazard prediction, machine learning, stuck pipe

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Authors: Amy Heaps, Amy Burns, Una McMahon-Beattie

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Shock and fear tactics have been used to encourage consumer behaviour change within the UK regarding lifestyle choices such as smoking and alcohol abuse, yet such measures have not been applied to food labels to encourage healthier purchasing decisions. Obesity levels are continuing to rise within the UK, despite efforts made by government and charitable bodies to encourage consumer behavioural changes, which will have a positive influence on their fat, salt, and sugar intake. We know that taking extreme measures to shock consumers into behavioural changes has worked previously; for example, the anti-smoking television adverts and new standardised cigarette and tobacco packaging have reduced the numbers of the UK adult population who smoke or encouraged those who are currently trying to quit. The USA has also introduced new front-of-pack labelling, which is clear, easy to read, and includes concise health warnings on products high in fat, salt, or sugar. This model has been successful, with consumers reducing purchases of products with these warning labels present. Therefore, investigating if shock labels would have an impact on UK consumer behaviour and purchasing decisions would help to fill the gap within this research field. This study aims to develop an understanding of consumer’s initial responses to shock advertising with an interest in the perceived impact of long-term effect shock advertising on consumer food purchasing decisions, behaviour, and attitudes and will achieve this through a mixed methodological approach taken with a sample size of 25 participants ages ranging from 22 and 60. Within this research, shock mock labels were developed, including a graphic image, health warning, and get-help information. These labels were made for products (available within the UK) with large market shares which were high in either fat, salt, or sugar. The use of online focus groups and mouse-tracking experiments results helped to develop an understanding of consumer’s initial responses to shock advertising with interest in the perceived impact of long-term effect shock advertising on consumer food purchasing decisions, behaviour, and attitudes. Preliminary results have shown that consumers believe that the use of graphic images, combined with a health warning, would encourage consumer behaviour change and influence their purchasing decisions regarding those products which are high in fat, salt and sugar. Preliminary main findings show that graphic mock shock labels may have an impact on consumer behaviour and purchasing decisions, which will, in turn, encourage healthier lifestyles. Focus group results show that 72% of participants indicated that these shock labels would have an impact on their purchasing decisions. During the mouse tracking trials, this increased to 80% of participants, showing that more exposure to shock labels may have a bigger impact on potential consumer behaviour and purchasing decision change. In conclusion, preliminary results indicate that graphic shock labels will impact consumer purchasing decisions. Findings allow for a deeper understanding of initial emotional responses to these graphic labels. However, more research is needed to test the longevity of these labels on consumer purchasing decisions, but this research exercise is demonstrably the foundation for future detailed work.

Keywords: consumer behavior, decision making, labelling legislation, purchasing decisions, shock advertising, shock labelling

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Authors: Till Gramberg, Erwin Gross, Christoph Birenbaum

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This paper presents the approach of the Easy2IoT research project. Easy2IoT aims to enable companies in the prefabrication sheet metal and sheet metal processing industry to enter the Industrial Internet of Things (IIoT) with a low-threshold and cost-effective approach. It focuses on the development of physical hardware and software to easily capture machine activities from on a sawing machine, benefiting various stakeholders in the SME value chain, including machine operators, tool manufacturers and service providers. The methodological approach of Easy2IoT includes an in-depth requirements analysis and customer interviews with stakeholders along the value chain. Based on these insights, actions, requirements and potential solutions for smart services are derived. The focus is on providing actionable recommendations, competencies and easy integration through no-/low-code applications to facilitate implementation and connectivity within production networks. At the core of the project is a novel, non-invasive measurement and analysis system that can be easily deployed and made IIoT-ready. This system collects machine data without interfering with the machines themselves. It does this by non-invasively measuring the tension on a sawing machine. The collected data is then connected and analyzed using artificial intelligence (AI) to provide smart services through a platform-based application. Three Smart Services are being developed within Easy2IoT to provide immediate benefits to users: Wear part and product material condition monitoring and predictive maintenance for sawing processes. The non-invasive measurement system enables the monitoring of tool wear, such as saw blades, and the quality of consumables and materials. Service providers and machine operators can use this data to optimize maintenance and reduce downtime and material waste. Optimize Overall Equipment Effectiveness (OEE) by monitoring machine activity. The non-invasive system tracks machining times, setup times and downtime to identify opportunities for OEE improvement and reduce unplanned machine downtime. Estimate CO2 emissions for connected machines. CO2 emissions are calculated for the entire life of the machine and for individual production steps based on captured power consumption data. This information supports energy management and product development decisions. The key to Easy2IoT is its modular and easy-to-use design. The non-invasive measurement system is universally applicable and does not require specialized knowledge to install. The platform application allows easy integration of various smart services and provides a self-service portal for activation and management. Innovative business models will also be developed to promote the sustainable use of the collected machine activity data. The project addresses the digitalization gap between large enterprises and SME. Easy2IoT provides SME with a concrete toolkit for IIoT adoption, facilitating the digital transformation of smaller companies, e.g. through retrofitting of existing machines.

Keywords: smart services, IIoT, IIoT-platform, industrie 4.0, big data

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Authors: Hannah Edwards, Femke T. A. Buisman-Pijlman, Adrian Esterman, Craig Phillips, Sandra Orgeig, Andrea Gordon

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Mother-infant bonding is a term which refers to the early emotional connectedness between a mother and her infant. Strong mother-infant bonding promotes higher quality mother and infant interactions including prolonged breastfeeding, secure attachment and increased sensitive parenting and maternal responsiveness. Strengthening of all such interactions leads to improved social behavior, and emotional and cognitive development throughout childhood, adolescence and adulthood. The positive outcomes observed following strong mother-infant bonding emphasize the need to screen new mothers for disrupted mother-infant bonding, and in turn the need for a robust, valid tool to assess mother-infant bonding. A recent scoping review conducted by the research team identified four tools to assess mother-infant bonding, all of which employed self-rating scales. Thus, whilst these tools demonstrated both adequate validity and reliability, they rely on self-reported information from the mother. As such this may reflect a mother’s perception of bonding with their infant, rather than their actual behavior. Therefore, a new tool to assess mother-infant bonding has been developed. The Recorded Interaction Task (RIT) addresses shortcomings of previous tools by employing observational methods to assess bonding. The RIT focusses on the common interaction between mother and infant of changing a nappy, at the target age of 2-6 months, which is visually recorded and then later assessed. Thirteen maternal and seven infant behaviors are scored on the RIT Observation Scoring Sheet, and a final combined score of mother-infant bonding is determined. The aim of the current study was to assess the content validity and inter-rater reliability of the RIT. A panel of six experts with specialized expertise in bonding and infant behavior were consulted. Experts were provided with the RIT Observation Scoring Sheet, a visual recording of a nappy change interaction, and a feedback form. Experts scored the mother and infant interaction on the RIT Observation Scoring Sheet and completed the feedback form which collected their opinions on the validity of each item on the RIT Observation Scoring Sheet and the RIT as a whole. Twelve of the 20 items on the RIT Observation Scoring Sheet were scored ‘Valid’ by all (n=6) or most (n=5) experts. Two items received a ‘Not valid’ score from one expert. The remainder of the items received a mixture of ‘Valid’ and ‘Potentially Valid’ scores. Few changes were made to the RIT Observation Scoring Sheet following expert feedback, including rewording of items for clarity and the exclusion of an item focusing on behavior deemed not relevant for the target infant age. The overall ICC for single rater absolute agreement was 0.48 (95% CI 0.28 – 0.71). Experts (n=6) ratings were less consistent for infant behavior (ICC 0.27 (-0.01 – 0.82)) compared to mother behavior (ICC 0.55 (0.28 – 0.80)). Whilst previous tools employ self-report methods to assess mother-infant bonding, the RIT utilizes observational methods. The current study highlights adequate content validity and moderate inter-rater reliability of the RIT, supporting its use in future research. A convergent validity study comparing the RIT against an existing tool is currently being undertaken to confirm these results.

Keywords: content validity, inter-rater reliability, mother-infant bonding, observational tool, recorded interaction task

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Authors: Arti Singh, Carolyn Jenkins, Oyedunni S. Arulogun, Mayowa O. Owolabi, Fred S. Sarfo, Bruce Ovbiagele, Enzinne Sylvia

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Background: Stroke, the leading cause of adult-onset disability and the second leading cause of death, is a major public health concern particularly pertinent in Sub-Saharan Africa (SSA), where nearly 80% of all global stroke mortalities occur. The Stroke Investigative Research and Education Network (SIREN) seeks to comprehensively characterize the genomic, sociocultural, economic, and behavioral risk factors for stroke and to build effective teams for research to address and decrease the burden of stroke and other non communicable diseases in SSA. One of the first steps to address this goal was to effectively engage the communities that suffer the high burden of disease in SSA. This study describes how the SIREN project engaged six sites in Ghana and Nigeria over the past three years, describing the community engagement activities that have arisen since inception. Aim: The aim of community engagement (CE) within SIREN is to elucidate information about knowledge, attitudes, beliefs, and practices (KABP) about stroke and its risk factors from individuals of African ancestry in SSA, and to educate the community about stroke and ways to decrease disabilities and deaths from stroke using socioculturally appropriate messaging and messengers. Methods: Community Advisory Board (CABs), Focus Group Discussions (FGDs) and community outreach programs. Results: 27 FGDs with 168 participants including community heads, religious leaders, health professionals and individuals with stroke among others, were conducted, and over 60 CE outreaches have been conducted within the SIREN performance sites. Over 5,900 individuals have received education on cardiovascular risk factors and about 5,000 have been screened for cardiovascular risk factors during the outreaches. FGDs and outreach programs indicate that knowledge of stroke, as well as risk factors and follow-up evidence-based care is limited and often late. Other findings include: 1) Most recognize hypertension as a major risk factor for stroke. 2) About 50% report that stroke is hereditary and about 20% do not know organs affected by stroke. 3) More than 95% willing to participate in genetic testing research and about 85% willing to pay for testing and recommend the test to others. 4) Almost all indicated that genetic testing could help health providers better treat stroke and help scientists better understand the causes of stroke. The CABs provided stakeholder input into SIREN activities and facilitated collaborations among investigators, community members and stakeholders. Conclusion: The CE core within SIREN is a first-of-its kind public outreach engagement initiative to evaluate and address perceptions about stroke and genomics by patients, caregivers, and local leaders in SSA and has implications as a model for assessment in other high-stroke risk populations. SIREN’s CE program uses best practices to build capacity for community-engaged research, accelerate integration of research findings into practice and strengthen dynamic community-academic partnerships within our communities. CE has had several major successes over the past three years including our multi-site collaboration examining the KABP about stroke (symptoms, risk factors, burden) and genetic testing across SSA.

Keywords: community advisory board, community engagement, focus groups, outreach, SSA, stroke

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Authors: S. B. R. Slagmulder

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Monitoring inspiratory effort and dynamic lung stress in patients on pressure support ventilation in the ICU is important for protecting against self inflicted lung injury (P-SILI) and diaphragm dysfunction. Strategies to address the detrimental effects of respiratory drive and effort can lead to improved patient outcomes. Two non-invasive estimation methods, occlusion pressure (Pocc) and P0.1, have been proposed for achieving lung and diaphragm protective ventilation. However, their relationship and interpretation in neuro ICU patients is not well understood. P0.1 is the airway pressure measured during a 100-millisecond occlusion of the inspiratory port. It reflects the neural drive from the respiratory centers to the diaphragm and respiratory muscles, indicating the patient's respiratory drive during the initiation of each breath. Occlusion pressure, measured during a brief inspiratory pause against a closed airway, provides information about the inspiratory muscles' strength and the system's total resistance and compliance. Research Objective: Understanding the relationship between Pocc and P0.1 in brain-injured patients can provide insights into the interpretation of these values in pressure support ventilation. This knowledge can contribute to determining extubation readiness and optimizing ventilation strategies to improve patient outcomes. The central goal is to asses a study protocol for determining the relationship between Pocc and P0.1 in brain-injured patients on pressure support ventilation and their ability to predict successful extubation. Additionally, comparing these values between brain-damaged and non-brain-damaged patients may provide valuable insights. Key Areas of Inquiry: 1. How do Pocc and P0.1 values correlate within brain injury patients undergoing pressure support ventilation? 2. To what extent can Pocc and P0.1 values serve as predictive indicators for successful extubation in patients with brain injuries? 3. What differentiates the Pocc and P0.1 values between patients with brain injuries and those without? Methodology: P0.1 and occlusion pressures are standard measurements for pressure support ventilation patients, taken by attending doctors as per protocol. We utilize electronic patient records for existing data. Unpaired T-test will be conducted to compare P0.1 and Pocc values between both study groups. Associations between P0.1 and Pocc and other study variables, such as extubation, will be explored with simple regression and correlation analysis. Depending on how the data evolve, subgroup analysis will be performed for patients with and without extubation failure. Results: While it is anticipated that neuro patients may exhibit high respiratory drive, the linkage between such elevation, quantified by P0.1, and successful extubation remains unknown The analysis will focus on determining the ability of these values to predict successful extubation and their potential impact on ventilation strategies. Conclusion: Further research is pending to fully understand the potential of these indices and their impact on mechanical ventilation in different patient populations and clinical scenarios. Understanding these relationships can aid in determining extubation readiness and tailoring ventilation strategies to improve patient outcomes in this specific patient population. Additionally, it is vital to account for the influence of sedatives, neurological scores, and BMI on respiratory drive and occlusion pressures to ensure a comprehensive analysis.

Keywords: brain damage, diaphragm dysfunction, occlusion pressure, p0.1, respiratory drive

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Authors: Ankur Chaudhuri, Sibani Sen Chakraborty

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In human, glutaminyl cyclase activity is highly abundant in neuronal and secretory tissues and is preferentially restricted to hypothalamus and pituitary. The N-terminal modification of β-amyloids (Aβs) peptides by the generation of a pyro-glutamyl (pGlu) modified Aβs (pE-Aβs) is an important process in the initiation of the formation of neurotoxic plaques in Alzheimer’s disease (AD). This process is catalyzed by glutaminyl cyclase (QC). The expression of QC is characteristically up-regulated in the early stage of AD, and the hallmark of the inhibition of QC is the prevention of the formation of pE-Aβs and plaques. A computer-aided drug design (CADD) process was employed to give an idea for the designing of potentially active compounds to understand the inhibitory potency against human glutaminyl cyclase (QC). This work elaborates the ligand-based and structure-based pharmacophore exploration of glutaminyl cyclase (QC) by using the known inhibitors. Three dimensional (3D) quantitative structure-activity relationship (QSAR) methods were applied to 154 compounds with known IC50 values. All the inhibitors were divided into two sets, training-set, and test-sets. Generally, training-set was used to build the quantitative pharmacophore model based on the principle of structural diversity, whereas the test-set was employed to evaluate the predictive ability of the pharmacophore hypotheses. A chemical feature-based pharmacophore model was generated from the known 92 training-set compounds by HypoGen module implemented in Discovery Studio 2017 R2 software package. The best hypothesis was selected (Hypo1) based upon the highest correlation coefficient (0.8906), lowest total cost (463.72), and the lowest root mean square deviation (2.24Å) values. The highest correlation coefficient value indicates greater predictive activity of the hypothesis, whereas the lower root mean square deviation signifies a small deviation of experimental activity from the predicted one. The best pharmacophore model (Hypo1) of the candidate inhibitors predicted comprised four features: two hydrogen bond acceptor, one hydrogen bond donor, and one hydrophobic feature. The Hypo1 was validated by several parameters such as test set activity prediction, cost analysis, Fischer's randomization test, leave-one-out method, and heat map of ligand profiler. The predicted features were then used for virtual screening of potential compounds from NCI, ASINEX, Maybridge and Chembridge databases. More than seven million compounds were used for this purpose. The hit compounds were filtered by drug-likeness and pharmacokinetics properties. The selective hits were docked to the high-resolution three-dimensional structure of the target protein glutaminyl cyclase (PDB ID: 2AFU/2AFW) to filter these hits further. To validate the molecular docking results, the most active compound from the dataset was selected as a reference molecule. From the density functional theory (DFT) study, ten molecules were selected based on their highest HOMO (highest occupied molecular orbitals) energy and the lowest bandgap values. Molecular dynamics simulations with explicit solvation systems of the final ten hit compounds revealed that a large number of non-covalent interactions were formed with the binding site of the human glutaminyl cyclase. It was suggested that the hit compounds reported in this study could help in future designing of potent inhibitors as leads against human glutaminyl cyclase.

Keywords: glutaminyl cyclase, hit lead, pharmacophore model, simulation

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Authors: Vipin Bhandari, Anupama Singh, Kopal Gupta

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Solid state fermentation, an eminent bioconversion technique for converting many biological substrates into a value-added product, has proven its role in the biotransformation of crops by nutritionally enriching them. Hence, an effort was made for nutritional enhancement of underutilized crops viz. barnyard millet, amaranthus and horse gram based composite flour using SSF. The grains were given pre-treatments before fermentation and these pre-treatments proved quite effective in diminishing the level of antinutrients in grains and in improving their nutritional characteristics. The present study deals with the enhancement of nutritional characteristics of underutilized crops viz. barnyard millet, amaranthus and horsegram based composite flour using solid state fermentation (SSF) as the principle bioconversion technique to convert the composite flour substrate into a nutritionally enriched value added product. Response surface methodology was used to design the experiments. The variables selected for the fermentation experiments were substrate particle size, substrate blend ratio, fermentation time, fermentation temperature and moisture content having three levels of each. Seventeen designed experiments were conducted randomly to find the effect of these variables on microbial count, reducing sugar, pH, total sugar, phytic acid and water absorption index. The data from all experiments were analyzed using Design Expert 8.0.6 and the response functions were developed using multiple regression analysis and second order models were fitted for each response. Results revealed that pretreatments proved quite handful in diminishing the level of antinutrients and thus enhancing the nutritional value of the grains appreciably, for instance, there was about 23% reduction in phytic acid levels after decortication of barnyard millet. The carbohydrate content of the decorticated barnyard millet increased to 81.5% from initial value of 65.2%. Similarly popping and puffing of horsegram and amaranthus respectively greatly reduced the trypsin inhibitor activity. Puffing of amaranthus also reduced the tannin content appreciably. Bacillus subtilis was used as the inoculating specie since it is known to produce phytases in solid state fermentation systems. These phytases remarkably reduce the phytic acid content which acts as a major antinutritional factor in food grains. Results of solid state fermentation experiments revealed that phytic acid levels reduced appreciably when fermentation was allowed to continue for 72 hours at a temperature of 35°C. Particle size and substrate blend ratio also affected the responses positively. All the parameters viz. substrate particle size, substrate blend ratio, fermentation time, fermentation temperature and moisture content affected the responses namely microbial count, reducing sugar, pH, total sugar, phytic acid and water absorption index but the effect of fermentation time was found to be most significant on all the responses. Statistical analysis resulted in the optimum conditions (particle size 355µ, substrate blend ratio 50:20:30 of barnyard millet, amaranthus and horsegram respectively, fermentation time 68 hrs, fermentation temperature 35°C and moisture content 47%) for maximum reduction in phytic acid. The model F- value was found to be highly significant at 1% level of significance in case of all the responses. Hence, second order model could be fitted to predict all the dependent parameters. The effect of fermentation time was found to be most significant as compared to other variables.

Keywords: composite flour, solid state fermentation, underutilized crops, cereals, fermentation technology, food processing

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