Mathematical methods for the configuration of transportation systems with a focus on continuous and modular matrix conveyors

The lack of flexibility in logistic systems currently on the market leads to the development of new innovative transportation systems. In order to find the optimal configuration of such a system depending on the current goal functions, for example minimization of transport times and maximization of the throughput, various mathematical methods of multi-criteria optimization are applicable. In this work, the concept of a complex transportation system is presented. Furthermore, the question of finding the optimal configuration of such a system through mathematical methods of optimization is considered.

Pediatric Oncology Palliative Care: Experiences of General Practitioners and Bereaved Parents

Objective: This qualitative study set in the West Midlands region of the United Kingdom, aimed to examine the role of the general practitioner (GP) in children's oncology palliative care from the perspective of GPs who had cared for a child with cancer receiving palliative care at home and bereaved parents. Methods: One-to-one semi-structured interviews were undertaken with 18 GPs and 11 bereaved parents following the death. A grounded theory data analysis was undertaken; identifying generated themes through chronological comparative data analysis. Results: Similarity in GP and parent viewpoints was found, the GPs role seen as one of providing medication and support. Time pressures GPs faced influenced their level of engagement with the family during palliative and bereavement care and their ability to address their identified learning deficits. Lack of familiarity with the family, coupled with an acknowledgment that it was a rare and could be a frightening experience, also influenced their level of interaction. There was no consistency in GP practice nor evidence of practice being guided by local or national policies. Parents lack of clarity of their GPs role resulted in missed opportunities for support. Conclusions: Time pressures influence GP working practices. Enhanced communication and collaboration between the GP and regional childhood cancer centre may help address identified GP challenges, such as learning deficits, and promote more time-efficient working practices through role clarity. Parents need greater awareness of their GP's wide-ranging role; one that transcends palliative care incorporating bereavement support and on-going medical care for family members

Reading comprehension of czech pupils at the beginning of primary school: comparison betweenanalytic-synthetic and genetic methods

In Czech schools two teaching methods of reading are used: the analytic-synthetic (conventional) and genetic (created in the 1990s). They differ in theoretical foundations and in methodology. The aim of this paper is to describe the above mentioned theoretical approaches and present the results of study that followed the differences in the development of initial reading skills between these methods. A total of 452 first grade children (age 6-8) were assessed by a battery of reading tests at the beginning and at the end of the first grade and at the beginning of the second grade. 350 pupils participated all three times. Based on data analysis the developmental dynamics of reading skills in both methods and the main differences in several aspects of reading abilities (e.g. the speed of reading, reading technique, error rate in reading) are described. The main focus is on the reading comprehension development. Results show that pupils instructed using genetic approach scored significantly better on used reading comprehension tests, especially in the first grade. Statistically significant differences occurred between classes independently of each method. Therefore, other factors such as teacher´s role and class composition are discussed.

Investigation of properties affecting controlled release of macromolecules from PLGA microspheres

Poly(lactide-co-glycolide), or PLGA, microspheres offer a widely-studied biodegradable option for controlled release of therapeutics. An array of fabrication methodologies have been developed to produce these microspheres with the capacity to encapsulate therapeutics of various types; and produce microspheres of a wide range of sizes for different methods of delivery. The encapsulation, stability, and release profiles of therapeutic release based on physical and thermodynamic properties has also been studied and modeled to an extent. Much research has been devoted to tailoring formulations for improved therapeutic encapsulation and stability as well as selective release profiles. Despite the breadth of available research on PLGA microspheres, further analysis of fundamental principles regarding the microsphere degradation, formation, and therapeutic encapsulation is necessary. This work aims to examine additional fundamental principles related to PLGA microsphere formation and degradation from solvent-evaporation of preformed polymer. In particular, mapping the development of the acidic microenvironment inside the microsphere during degradation and erosion is discussed. Also, the effect of macromolecule size and conformation is examined with respect to microsphere diameter and PLGA molecular weight. Lastly, the effects of mechanical shearing and protein exposure to aqueous media during microsphere formation are examined. In an effort to better understand the acidic microenvironment development across the microsphere diameter, pH sensitive dye conjugated to protein that undergoes conformational change at different acidic pH values was encapsulated in PLGA microspheres of diameters ranging from 40 µm to 80 µm, and used in conjunction with fluorescence resonance energy transfer to measure the radial pH change in the microspheres. Qualitative analysis of confocal micrographs was used to correlate fluorescence intensity with pH value, and obtain the radial pH across the center of the microsphere. Therapeutic encapsulation and release from polymeric microspheres is governed by an interconnected variety of factors, including the therapeutic itself. The globular protein bovine serum albumin, and the elongated and significantly smaller enzyme, lysozyme, were encapsulated in PLGA microspheres ranging from 40 µm to 80 µm in diameter. The initial surface morphology upon microsphere formation, release profiles, and microsphere erosion characteristics were explored in an effort to better understand the effect of protein size, conformation, and known PLGA interaction on the formation and degradation of PLGA microspheres and macromolecule release, with respect to PLGA molecular weight and microsphere diameter. In addition to PLGA behavior and macromolecule behavior, the effect of mechanical stresses during fabrication was examined. Two similar solvent extraction techniques were compared for the fabrication of albumin loaded microspheres. In particular, the homogeneity of the microspheres as well as capacity to retain encapsulated albumin were compared. This preliminary study paves the way for a more rigorous treatment of the effect of mechanical forces present in popular microsphere fabrication. Several factors affecting protein release from PLGA microspheres are examined herein. The technique explored for spatial resolution of the pH inside the microsphere proved mildly effective in producing a reliable method of mapping microsphere pH changes. However, notable trends with respect to microsphere size, PLGA molecular weight, and microsphere porosity were observed. Proposed methods of improving spatial resolution of the acidic microenvironment are also provided. With respect to microsphere formation, studies showed that albumin and lysozyme had little effect on the internal homogeneity of the microsphere. Rather, ionic interactions with PLGA played a more significant role in the encapsulation and release of each macromolecule. Studies also showed that higher instances of mechanical stress led to less homogeneous microspheres with lower protein encapsulation. This suggests that perhaps instead of or in addition to modifying the microsphere formation formulation, the fabrication technique itself should be more closely considered in achieving homogeneous microspheres with desired loading.

Performance analysis in soccer: applications of player tracking technology

The aim of this thesis was threefold, firstly, to compare current player tracking technology in a single game of soccer. Secondly, to investigate the running requirements of elite women’s soccer, in particular the use and application of athlete tracking devices. Finally, how can game style be quantified and defined. Study One compared four different match analysis systems commonly used in both research and applied settings: video-based time-motion analysis, a semi-automated multiple camera based system, and two commercially available Global Positioning System (GPS) based player tracking systems at 1 Hertz (Hz) and 5 Hz respectively. A comparison was made between each of the systems when recording the same game. Total distance covered during the match for the four systems ranged from 10 830 ± 770 m (semi-automated multiple camera based system) to 9 510 ± 740m (video-based time-motion analysis). At running speeds categorised as high-intensity running (>15 km⋅h-1), the semi-automated multiple camera based system reported the highest distance of 2 650 ± 530 m with video-based time-motion analysis reporting the least amount of distance covered with 1 610 ± 370 m. At speeds considered to be sprinting (>20 km⋅h-1), the video-based time-motion analysis reported the highest value (420 ± 170 m) and 1 Hz GPS units the lowest value (230 ± 160 m). These results demonstrate there are differences in the determination of the absolute distances, and that comparison of results between match analysis systems should be made with caution. Currently, there is no criterion measure for these match analysis methods and as such it was not possible to determine if one system was more accurate than another. Study Two provided an opportunity to apply player-tracking technology (GPS) to measure activity profiles and determine the physical demands of Australian international level women soccer players. In four international women’s soccer games, data was collected on a total of 15 Australian women soccer players using a 5 Hz GPS based athlete tracking device. Results indicated that Australian women soccer players covered 9 140 ± 1 030 m during 90 min of play. The total distance covered by Australian women was less than the 10 300 m reportedly covered by female soccer players in the Danish First Division. However, there was no apparent difference in the estimated "#$%&', as measured by multi-stage shuttle tests, between these studies. This study suggests that contextual information, including the “game style” of both the team and opposition may influence physical performance in games. Study Three examined the effect the level of the opposition had on the physical output of Australian women soccer players. In total, 58 game files from 5 Hz athlete-tracking devices from 13 international matches were collected. These files were analysed to examine relationships between physical demands, represented by total distance covered, high intensity running (HIR) and distances covered sprinting, and the level of the opposition, as represented by the Fédération Internationale de Football Association (FIFA) ranking at the time of the match. Higher-ranking opponents elicited less high-speed running and greater low-speed activity compared to playing teams of similar or lower ranking. The results are important to coaches and practitioners in the preparation of players for international competition, and showed that the differing physical demands required were dependent on the level of the opponents. The results also highlighted the need for continued research in the area of integrating contextual information in team sports and demonstrated that soccer can be described as having dynamic and interactive systems. The influence of playing strategy, tactics and subsequently the overall game style was highlighted as playing a significant part in the physical demands of the players. Study Four explored the concept of game style in field sports such as soccer. The aim of this study was to provide an applied framework with suggested metrics for use by coaches, media, practitioners and sports scientists. Based on the findings of Studies 1- 3 and a systematic review of the relevant literature, a theoretical framework was developed to better understand how a team’s game style could be quantified. Soccer games can be broken into key moments of play, and for each of these moments we categorised metrics that provide insight to success or otherwise, to help quantify and measure different methods of playing styles. This study highlights that to date, there had been no clear definition of game style in team sports and as such a novel definition of game style is proposed that can be used by coaches, sport scientists, performance analysts, media and general public. Studies 1-3 outline four common methods of measuring the physical demands in soccer: video based time motion analysis, GPS at 1 Hz and at 5 Hz and semiautomated multiple camera based systems. As there are no semi-automated multiple camera based systems available in Australia, primarily due to cost and logistical reasons, GPS is widely accepted for use in team sports in tracking player movements in training and competition environments. This research identified that, although there are some limitations, GPS player-tracking technology may be a valuable tool in assessing running demands in soccer players and subsequently contribute to our understanding of game style. The results of the research undertaken also reinforce the differences between methods used to analyse player movement patterns in field sports such as soccer and demonstrate that the results from different systems such as GPS based athlete tracking devices and semi-automated multiple camera based systems cannot be used interchangeably. Indeed, the magnitude of measurement differences between methods suggests that significant measurement error is evident. This was apparent even when the same technologies are used which measure at different sampling rates, such as GPS systems using either 1 Hz or 5 Hz frequencies of measurement. It was also recognised that other factors influence how team sport athletes behave within an interactive system. These factors included the strength of the opposition and their style of play. In turn, these can impact the physical demands of players that change from game to game, and even within games depending on these contextual features. Finally, the concept of what is game style and how it might be measured was examined. Game style was defined as "the characteristic playing pattern demonstrated by a team during games. It will be regularly repeated in specific situational contexts such that measurement of variables reflecting game style will be relatively stable. Variables of importance are player and ball movements, interaction of players, and will generally involve elements of speed, time and space (location)".

eLearning in the context of a one-year postgraduate course in macroscopy in pathology: benefits of a multifaceted and pluripotent concept

Performing Macroscopy in Pathology implies to plan and implement methods of selection, description and collection of biological material from human organs and tissues, actively contributing to the clinical pathology analysis by preparing macroscopic report and the collection and identification of fragments, according to the standardized protocols and recognizing the criteria internationally established for determining the prognosis. The Macroscopy in Pathology course is a full year program with theoretical and pratical components taught by Pathologists. It is divided by organ/system surgical pathology into weekly modules and includes a practical "hands-on" component in Pathology Departments. The students are 50 biomedical scientists aged from 22 to 50 years old from all across the country that want to acquire competences in macroscopy. A blended learning strategy was used in order to: give students the opportunity to attend from distance; support the contents, lessons and the interaction with colleagues and teachers; facilitate the formative/summative assessment.

Developmental Neural Correlates of Social Interaction

Children develop in a sea of reciprocal social interaction, but their brain development is predominately studied in non-interactive contexts (e.g., viewing photographs of faces). This dissertation investigated how the developing brain supports social interaction. Specifically, novel paradigms were used to target two facets of social experience—social communication and social motivation—across three studies in children and adults. In Study 1, adults listened to short vignettes—which contained no social information—that they believed to be either prerecorded or presented over an audio-feed by a live social partner. Simply believing that speech was from a live social partner increased activation in the brain’s mentalizing network—a network involved in thinking about others’ thoughts. Study 2 extended this paradigm to middle childhood, a time of increasing social competence and social network complexity, as well as structural and functional social brain development. Results showed that, as in adults, regions of the mentalizing network were engaged by live speech. Taken together, these findings indicate that the mentalizing network may support the processing of interactive communicative cues across development. Given this established importance of social-interactive context, Study 3 examined children’s social motivation when they believed they were engaged in a computer-based chat with a peer. Children initiated interaction via sharing information about their likes and hobbies and received responses from the peer. Compared to a non-social control, in which children chatted with a computer, peer interaction increased activation in mentalizing regions and reward circuitry. Further, within mentalizing regions, responsivity to the peer increased with age. Thus, across all three studies, social cognitive regions associated with mentalizing supported real-time social interaction. In contrast, the specific social context appeared to influence both reward circuitry involvement and age-related changes in neural activity. Future studies should continue to examine how the brain supports interaction across varied real-world social contexts. In addition to illuminating typical development, understanding the neural bases of interaction will offer insight into social disabilities such as autism, where social difficulties are often most acute in interactive situations. Ultimately, to best capture human experience, social neuroscience ought to be embedded in the social world.

Tutors as mediators of exchange student experiences: evaluation of the international student tutor system at the University of Turku

As academic student mobility is increasing, improving the functionality of international operations is recognised as a competitive advantage at tertiary education institutions. Although many scholars have researched the experiences of exchange students, the role of student tutors and their contribution to exchange students’ experiences is still an unknown factor. This research examines international tutoring at the University of Turku, and aims to understand better the way tutoring contributes to exchange experiences and to explore the functionality of the tutor system and discover areas for improvements. To achieve these goals, the research seeks to answer the fundamental research question: What is the role of tutors in mediating exchange experiences? The theoretical framework combines literature on mediating exchange experiences, the phenomenon of studying abroad, the process of adaptation, the importance of cross-cultural communication, and the role of student tutors as mediators. Based on the literature review, a theoretical model for studying the mediation of exchange experiences is introduced. The model’s applicability and validity is examined through a case study. Three methods were used in the empirical research: surveys, participant observations, and interviews. These methods provided extensive data from three major parties of the tutor system: tutors, exchange students, and the international office. The findings of the research reveal that tutoring – instrumental leading and social and cultural mediating – generates both negative and positive experiences depending on the individuals’ expectations, motivations, relationships, and the nature of the tutoring. Although functional, there are a few weaknesses in the tutor system. Tutors tend to act as effective instrumental leaders, but often fail to create a friendship and contribute to the exchange students’ experience through social and cultural mediation, which is significantly more important in the exchange students’ overall experience in terms of building networks, adapting, gaining emotional experiences, and achieving the stage of personal development and mental change. Based on the weaknesses, three improvements are suggested: (1) increasing comprehensive sharing of information, effective communication, and collective cooperation, (2) emphasising the importance of social and cultural mediation and increasing the frequency of interaction between tutors and exchange students, and (3) improving the recruitment and training, revising the process of reporting and rewarding, and finally, enhancing services and coordination.

Is the activity level of HD 80606 influenced by its eccentric planet?

Aims: Several studies suggest that the activity level of a planet-host star can be influenced by the presence of a close-by orbiting planet. Moreover, the interaction mechanisms that have been proposed, magnetic interaction and tidal interaction, exhibit a very different dependence on the orbital separation between the star and the planet. A detection of activity enhancement and characterization of its dependence on planetary orbital distance can, in principle, allow us to characterize the physical mechanism behind the activity enhancement. Methods: We used the HARPS-N spectrograph to measure the stellar activity level of HD 80606 during the planetary periastron passage and compared the activity measured to that close to apastron. Being characterized by an eccentricity of 0.93 and an orbital period of 111 days, the system's extreme variation in orbital separation makes it a perfect target to test our hypothesis. Results: We find no evidence for a variation in the activity level of the star as a function of planetary orbital distance, as measured by all activity indicators employed: log(R'HK), Hα, NaI, and HeI. None of the models employed, whether magnetic interaction or tidal interaction, provides a good description of the data. The photometry revealed no variation either, but it was strongly affected by poor weather conditions. Conclusions: We find no evidence for star-planet interaction in HD 80606 at the moment of the periastron passage of its very eccentric planet. The straightforward explanation for the non-detection is the absence of interaction as a result of a low magnetic field strength on either the planet or the star and of the low level of tidal interaction between the two. However, we cannot exclude two scenarios: i) the interaction can be instantaneous and of magnetic origin, being concentrated on the substellar point and its surrounding area; and ii) the interaction can lead to a delayed activity enhancement. In either scenario, a star-planet interaction would not be detectable with the dataset described in this paper.

Exploring the potential role of allostatic load biomarkers in risk assessment of patients presenting with depressive symptoms

Background: Depression is a major health problem worldwide and the majority of patients presenting with depressive symptoms are managed in primary care. Current approaches for assessing depressive symptoms in primary care are not accurate in predicting future clinical outcomes, which may potentially lead to over or under treatment. The Allostatic Load (AL) theory suggests that by measuring multi-system biomarker levels as a proxy of measuring multi-system physiological dysregulation, it is possible to identify individuals at risk of having adverse health outcomes at a prodromal stage. Allostatic Index (AI) score, calculated by applying statistical formulations to different multi-system biomarkers, have been associated with depressive symptoms. Aims and Objectives: To test the hypothesis, that a combination of allostatic load (AL) biomarkers will form a predictive algorithm in defining clinically meaningful outcomes in a population of patients presenting with depressive symptoms. The key objectives were: 1. To explore the relationship between various allostatic load biomarkers and prevalence of depressive symptoms in patients, especially in patients diagnosed with three common cardiometabolic diseases (Coronary Heart Disease (CHD), Diabetes and Stroke). 2 To explore whether allostatic load biomarkers predict clinical outcomes in patients with depressive symptoms, especially in patients with three common cardiometabolic diseases (CHD, Diabetes and Stroke). 3 To develop a predictive tool to identify individuals with depressive symptoms at highest risk of adverse clinical outcomes. Methods: Datasets used: ‘DepChron’ was a dataset of 35,537 patients with existing cardiometabolic disease collected as a part of routine clinical practice. ‘Psobid’ was a research data source containing health related information from 666 participants recruited from the general population. The clinical outcomes for 3 both datasets were studied using electronic data linkage to hospital and mortality health records, undertaken by Information Services Division, Scotland. Cross-sectional associations between allostatic load biomarkers calculated at baseline, with clinical severity of depression assessed by a symptom score, were assessed using logistic and linear regression models in both datasets. Cox’s proportional hazards survival analysis models were used to assess the relationship of allostatic load biomarkers at baseline and the risk of adverse physical health outcomes at follow-up, in patients with depressive symptoms. The possibility of interaction between depressive symptoms and allostatic load biomarkers in risk prediction of adverse clinical outcomes was studied using the analysis of variance (ANOVA) test. Finally, the value of constructing a risk scoring scale using patient demographics and allostatic load biomarkers for predicting adverse outcomes in depressed patients was investigated using clinical risk prediction modelling and Area Under Curve (AUC) statistics. Key Results: Literature Review Findings. The literature review showed that twelve blood based peripheral biomarkers were statistically significant in predicting six different clinical outcomes in participants with depressive symptoms. Outcomes related to both mental health (depressive symptoms) and physical health were statistically associated with pre-treatment levels of peripheral biomarkers; however only two studies investigated outcomes related to physical health. Cross-sectional Analysis Findings: In DepChron, dysregulation of individual allostatic biomarkers (mainly cardiometabolic) were found to have a non-linear association with increased probability of co-morbid depressive symptoms (as assessed by Hospital Anxiety and Depression Score HADS-D≥8). A composite AI score constructed using five biomarkers did not lead to any improvement in the observed strength of the association. In Psobid, BMI was found to have a significant cross-sectional association with the probability of depressive symptoms (assessed by General Health Questionnaire GHQ-28≥5). BMI, triglycerides, highly sensitive C - reactive 4 protein (CRP) and High Density Lipoprotein-HDL cholesterol were found to have a significant cross-sectional relationship with the continuous measure of GHQ-28. A composite AI score constructed using 12 biomarkers did not show a significant association with depressive symptoms among Psobid participants. Longitudinal Analysis Findings: In DepChron, three clinical outcomes were studied over four years: all-cause death, all-cause hospital admissions and composite major adverse cardiovascular outcome-MACE (cardiovascular death or admission due to MI/stroke/HF). Presence of depressive symptoms and composite AI score calculated using mainly peripheral cardiometabolic biomarkers was found to have a significant association with all three clinical outcomes over the following four years in DepChron patients. There was no evidence of an interaction between AI score and presence of depressive symptoms in risk prediction of any of the three clinical outcomes. There was a statistically significant interaction noted between SBP and depressive symptoms in risk prediction of major adverse cardiovascular outcome, and also between HbA1c and depressive symptoms in risk prediction of all-cause mortality for patients with diabetes. In Psobid, depressive symptoms (assessed by GHQ-28≥5) did not have a statistically significant association with any of the four outcomes under study at seven years: all cause death, all cause hospital admission, MACE and incidence of new cancer. A composite AI score at baseline had a significant association with the risk of MACE at seven years, after adjusting for confounders. A continuous measure of IL-6 observed at baseline had a significant association with the risk of three clinical outcomes- all-cause mortality, all-cause hospital admissions and major adverse cardiovascular event. Raised total cholesterol at baseline was associated with lower risk of all-cause death at seven years while raised waist hip ratio- WHR at baseline was associated with higher risk of MACE at seven years among Psobid participants. There was no significant interaction between depressive symptoms and peripheral biomarkers (individual or combined) in risk prediction of any of the four clinical outcomes under consideration. Risk Scoring System Development: In the DepChron cohort, a scoring system was constructed based on eight baseline demographic and clinical variables to predict the risk of MACE over four years. The AUC value for the risk scoring system was modest at 56.7% (95% CI 55.6 to 57.5%). In Psobid, it was not possible to perform this analysis due to the low event rate observed for the clinical outcomes. Conclusion: Individual peripheral biomarkers were found to have a cross-sectional association with depressive symptoms both in patients with cardiometabolic disease and middle-aged participants recruited from the general population. AI score calculated with different statistical formulations was of no greater benefit in predicting concurrent depressive symptoms or clinical outcomes at follow-up, over and above its individual constituent biomarkers, in either patient cohort. SBP had a significant interaction with depressive symptoms in predicting cardiovascular events in patients with cardiometabolic disease; HbA1c had a significant interaction with depressive symptoms in predicting all-cause mortality in patients with diabetes. Peripheral biomarkers may have a role in predicting clinical outcomes in patients with depressive symptoms, especially for those with existing cardiometabolic disease, and this merits further investigation.

Comparing concentration Methods: parasitrap® versus Kato-Katz for studying the prevalence of Helminths in Bengo province, Angola.

Background: Helminth intestinal parasitoses are responsible for high levels of child mortality and morbidity. Hence, the capacity to diagnose these parasitoses and consequently ensure due treatment represents a factor of great importance. Objectives: The main objective of this study involves comparing two methods of concentration, parasitrap and Kato-Katz, for the diagnosis of intestinal parasitoses in faecal samples. Methods: Sample processing made recourse to two different concentration Methods: the commercial parasitrap® method and the Kato-Katz method. Results: We correspondingly collected a total of 610 stool samples from pre-school and school age children. The results demonstrate the incidence of helminth parasites in 32.8% or 32.3% of the sample collected depending on whether the concentration method applied was either the parasitrap method or the Kato-Katz method. We detected a relatively high percentage of samples testing positive for two or more species of helminth parasites. We would highlight that in searching for larvae the Kato-Katz method does not prove as appropriate as the parasitrap method. Conclusion: Both techniques prove easily applicable even in field working conditions and returning mutually agreeing results. This study concludes in favour of the need for deworming programs and greater public awareness among the rural populations of Angola.

Effect of graphene substrate on the SERS Spectra of Aromatic bifunctional molecules on metal nanoparticles

The design of molecular sensors plays a very important role within nanotechnology and especially in the development of different devices for biomedical applications. Biosensors can be classified according to various criteria such as the type of interaction established between the recognition element and the analyte or the type of signal detection from the analyte (transduction). When Raman spectroscopy is used as an optical transduction technique the variations in the Raman signal due to the physical or chemical interaction between the analyte and the recognition element has to be detected. Therefore any significant improvement in the amplification of the optical sensor signal represents a breakthrough in the design of molecular sensors. In this sense, Surface-Enhanced Raman Spectroscopy (SERS) involves an enormous enhancement of the Raman signal from a molecule in the vicinity of a metal surface. The main objective of this work is to evaluate the effect of a monolayer of graphene oxide (GO) on the distribution of metal nanoparticles (NPs) and on the global SERS enhancement of paminothiophenol (pATP) and 4-mercaptobenzoic acid (4MBA) adsorbed on this substrate. These aromatic bifunctional molecules are able to interact to metal NPs and also they offer the possibility to link with biomolecules. Additionally by decorating Au or Ag NPs on graphene sheets, a coupled EM effect caused by the aggregation of the NPs and strong electronic interactions between Au or Ag NPs and the graphene sheets are considered to be responsible for the significantly enhanced Raman signal of the analytes [1-2]. Since there are increasing needs for methods to conduct reproducible and sensitive Raman measurements, Grapheneenhanced Raman Scattering (GERS) is emerging as an important method [3].

Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods

Predicting accurate bond length alternations (BLAs) in long conjugated oligomers has been a significant challenge for electronic-structure methods for many decades, made particularly important by the close relationships between BLA and the rich optoelectronic properties of π-delocalized systems. Here, we test the accuracy of recently developed, and increasingly popular, double hybrid (DH) functionals, positioned at the top of Jacobs Ladder of DFT methods of increasing sophistication, computational cost, and accuracy, due to incorporation of MP2 correlation energy. Our test systems comprise oligomeric series of polyacetylene, polymethineimine, and polysilaacetylene up to six units long. MP2 calculations reveal a pronounced shift in BLAs between the 6-31G(d) basis set used in many studies of BLA to date and the larger cc-pVTZ basis set, but only modest shifts between cc-pVTZ and aug-cc-pVQZ results. We hence perform new reference CCSD(T)/cc-pVTZ calculations for all three series of oligomers against which we assess the performance of several families of DH functionals based on BLYP, PBE, and TPSS, along with lower-rung relatives including global- and range-separated hybrids. Our results show that DH functionals systematically improve the accuracy of BLAs relative to single hybrid functionals. xDH-PBE0 (N4 scaling using SOS-MP2) emerges as a DH functional rivaling the BLA accuracy of SCS-MP2 (N5 scaling), which was found to offer the best compromise between computational cost and accuracy the last time the BLA accuracy of DFT- and wave function-based methods was systematically investigated. Interestingly, xDH-PBE0 (XYG3), which differs to other DHs in that its MP2 term uses PBE0 (B3LYP) orbitals that are not self-consistent with the DH functional, is an outlier of trends of decreasing average BLA errors with increasing fractions of MP2 correlation and HF exchange.

Pathway analysis for identification of potential biomarkers in severe cutaneous drug hypersensitivity reactions

Purpose: To construct a cluster model or a gene signature for Stevens-Johnson syndrome (SJS) using pathways analysis in order to identify some potential biomarkers that may be used for early detection of SJS and epidermal necrolysis (TEN) manifestations. Methods: Gene expression profiles of GSE12829 were downloaded from Gene Expression Omnibus database. A total of 193 differentially expressed genes (DEGs) were obtained. We applied these genes to geneMANIA database, to remove ambiguous and duplicated genes, and after that, characterized the gene expression profiles using geneMANIA, DAVID, REACTOME, STRING and GENECODIS which are online software and databases. Results: Out of 193 genes, only 91 were used (after removing the ambiguous and duplicated genes) for topological analysis. It was found by geneMANIA database search that majority of these genes were coexpressed yielding 84.63 % co-expression. It was found that ten genes were in Physical interactions comprising almost 14.33 %. There were < 1 % pathway and genetic interactions with values of 0.97 and 0.06 %, respectively. Final analyses revealed that there are two clusters of gene interactions and 13 genes were shown to be in evident relationship of interaction with regards to hypersensitivity. Conclusion: Analysis of differential gene expressions by topological and database approaches in the current study reveals 2 gene network clusters. These genes are CD3G, CD3E, CD3D, TK1, TOP2A, CDK1, CDKN3, CCNB1, and CCNF. There are 9 key protein interactions in hypersensitivity reactions and may serve as biomarkers for SJS and TEN. Pathways related gene clusters has been identified and a genetic model to predict SJS and TEN early incidence using these biomarker genes has been developed.

GIS-integrated mathematical modeling of social phenomena at macro- and micro- levels—a multivariate geographically-weighted regression model for identifying locations vulnerable to hosting terrorist safe-houses: France as case study

Adaptability and invisibility are hallmarks of modern terrorism, and keeping pace with its dynamic nature presents a serious challenge for societies throughout the world. Innovations in computer science have incorporated applied mathematics to develop a wide array of predictive models to support the variety of approaches to counterterrorism. Predictive models are usually designed to forecast the location of attacks. Although this may protect individual structures or locations, it does not reduce the threat—it merely changes the target. While predictive models dedicated to events or social relationships receive much attention where the mathematical and social science communities intersect, models dedicated to terrorist locations such as safe-houses (rather than their targets or training sites) are rare and possibly nonexistent. At the time of this research, there were no publically available models designed to predict locations where violent extremists are likely to reside. This research uses France as a case study to present a complex systems model that incorporates multiple quantitative, qualitative and geospatial variables that differ in terms of scale, weight, and type. Though many of these variables are recognized by specialists in security studies, there remains controversy with respect to their relative importance, degree of interaction, and interdependence. Additionally, some of the variables proposed in this research are not generally recognized as drivers, yet they warrant examination based on their potential role within a complex system. This research tested multiple regression models and determined that geographically-weighted regression analysis produced the most accurate result to accommodate non-stationary coefficient behavior, demonstrating that geographic variables are critical to understanding and predicting the phenomenon of terrorism. This dissertation presents a flexible prototypical model that can be refined and applied to other regions to inform stakeholders such as policy-makers and law enforcement in their efforts to improve national security and enhance quality-of-life.