Search results for: reactivity indices

Authors: Imad Eddine Charif, Wafaa Benchouk, Sidi Mohamed Mekelleche

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The regioselectivity of a series of 16 1,3-dipolar cycloaddition reactions of nitrile oxides with 2(5H)-furanones has been analysed by means of global and local electrophilic and nucleophilic reactivity indices using density functional theory at the B3LYP level together with the 6-31G(d) basis set. The local electrophilicity and nucleophilicity indices, based on Fukui and Parr functions, have been calculated for the terminal sites, namely the C1 and O3 atoms of the 1,3-dipole and the C4 and C5 atoms of the dipolarophile. These local indices were calculated using both Mulliken and natural charges and spin densities. The results obtained show that the C5 atom of the 2(5H)-furanones is the most electrophilic site whereas the O3 atom of the nitrile oxides is the most nucleophilic centre. It turns out that the experimental regioselectivity is correctly reproduced, indicating that both Fukui- and Parr-based indices are efficient tools for the prediction of the regiochemistry of the studied reactions and could be used for the prediction of newly designed reactions of the same kind.

Keywords: 1, 3-dipolar cycloaddition, density functional theory, nitrile oxides, regioselectivity, reactivity indices

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Authors: Hilary Rutto, Mbali Chiliza, Tumisang Seodigeng

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The study on reactivity of calcined calcium-based material is very important in dry flue gas desulphurisation (FGD) process, so as to produce absorbent with high sulphur dioxide capture capacity during the hydration process. The effect of calcining temperature and time on the reactivity of calcined limestone material were investigated. In this study, the reactivity was measured using a pH stat apparatus and also confirming the result by performing citric acid reactivity test. The reactivity was calculated using the shrinking core model. Based on the experiments, a mathematical model is developed to correlate the effect of time and temperature to the reactivity of absorbent. The calcination process variables were temperature (700 -1000°C) and time (1-6 hrs). It was found that reactivity increases with an increase in time and temperature.

Keywords: reactivity, citric acid, calcination, time

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Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

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The stereoisomers (E)-2,2-dimethyl-4-(4-subsitutedstyryl)-2,3-dihydro-1H-[1,5]-benzodiazepine 3(a-d) were synthesized via the condensation reaction of 2,2,3 4-trimethyl-2,3-dihydro-1H-1,5-benzodiazepine (BZD) 1 with the benzaldehyde derivatives 2(a-d) in polar protic solvent as ethanol. The chemical structure of the prepared products was confirmed by NMR (¹H and ¹³C), HRMS, and X-ray analysis of the crystal structure 3d. The condensation reaction was examined using DFT calculations at the theoretical level of B3LYP/6-311G(d,p). Frontier molecular orbital analysis shows that the most favorable interaction is between the HOMO of BZD 1 and the LUMO of 2(a-d). On the other hand, the calculation of the global reactivity indices (softness, hardness, and chemical potential) confirmed that benzodiazepine BDZ 1 act as a nucleophile, whereas the aldehyde derivatives 2(a-d) play the role of electrophile. Furthermore, we identified each reagent's reactive sites by the measurement of the reactivity indices to explain the experimentally observed regioselectivity, using Fukui local reactivity descriptors. A one-step mechanism reaction and order 2 water elimination were investigated. We also looked at how the electron-withdrawing groups (EWG) of various aldehydes affected the reaction's mechanism and the stability of products 3(a-d).

Keywords: benzodiazepine, DFT calculations, crystal structure, regioselective, condensation Reaction

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Authors: Ján Haščík, Štefan Čerba, Jakub Lüley, Branislav Vrban

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The presented paper is related to the design methods and neutronic characterization of the reactivity control system in the large power unit of Generation IV Gas cooled Fast Reactor – GFR2400. The reactor core is based on carbide pin fuel type with the application of refractory metallic liners used to enhance the fission product retention of the SiC cladding. The heterogeneous design optimization of control rod is presented and the results of rods worth and their interferences in a core are evaluated. In addition, the idea of reflector removal as an additive reactivity management option is investigated and briefly described.

Keywords: control rods design, GFR2400, hot spot, movable reflector, reactivity

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Authors: M. Helen

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Chemical graph serves as a convenient model for any real or abstract chemical system. Dendrimers are novel three dimensional hyper branched globular nanopolymeric architectures. Drug delivery scientists are especially enthusiastic about possible utility of dendrimers as drug delivery tool. Dendrimers like poly L lysine (PLL), poly-propylene imine (PPI) and poly-amidoamine (PAMAM), etc., are used as gene carrier in drug delivery system because of their chemical characteristics. These characteristics of chemical compounds are analysed using topological indices (invariants under graph isomorphism) such as Wiener index, Zagreb index, etc., Prof. V. R. Kulli motivated by the application of Zagreb indices in finding the total π energy and derived Gourava indices which is an improved version over Zagreb indices. In this paper, we study the structure of PLL-Dendrimer that has the following applications: reduction in toxicity, colon delivery, and topical delivery. Also, we determine first and second Gourava indices, first and second hyper Gourava indices, product and sum connectivity Gourava indices for PLL-Dendrimer. Gourava Indices have found applications in Quantitative Structure-Property Relationship (QSPR)/ Quantitative Structure-Activity Relationship (QSAR) studies.

Keywords: connectivity Gourava indices, dendrimer, Gourava indices, hyper GouravaG indices

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Authors: Reza Mokhtari Malek Abadi, Mohsen Saghaei, Fatemeh Iman

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This paper investigates the indices of a creative city in Isfahan. Its main aim is to evaluate quantitative status of the creative city indices in Isfahan city, analyze the dispersion and distribution of these indices in Isfahan city. Concerning these, this study tries to analyze the creative city indices in fifteen area of Isfahan through secondary data, questionnaire, TOPSIS model, Shannon entropy and SPSS. Based on this, the fifteen areas of Isfahan city have been ranked with 12 factors of creative city indices. The results of studies show that fifteen areas of Isfahan city are not equally benefiting from creative indices and there is much difference between the areas of Isfahan city.

Keywords: grading, creative city, creative city evaluation indicators, regional planning model

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Authors: Abul Shamsuddin

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The Islamic stock market indices are constructed by screening out stocks that are incompatible with Islam’s prohibition of interest and certain lines of business. This study examines the effects of Islamic screening on the risk-return characteristics of Islamic vis-a-vis mainstream equity portfolios. We use data on Dow Jones Islamic market indices and FTSE Global Islamic indices over 1993-2013. We observe that Islamic equity indices outperform their mainstream counterparts in both raw and risk-adjusted returns. In addition, Islamic equity indices are more resilient to turbulence in international markets than that of their mainstream counterparts. The findings are robust across a variety of portfolio performance measures.

Keywords: Dow Jones Islamic market index, FTSE global Islamic index, ethical investment, finance

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Authors: Ameur Soukaina, Zeroual Abdellah, Mazoir Noureddine

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Molecular Electron Density Theory (MEDT) elucidates the regioselectivity of the [4+2] cycloaddition reaction between 3-aroylpyrrolo[1,2-α]quinoxaline-1,2,4(5H)-trione and butyl vinyl ether Regioselectivity and stereoselectivity. The regioselectivity mechanisms of these reactions were investigated by evaluating potential energy surfaces calculated for cycloaddition processes and DFT density-based reactivity indices. These methods have been successfully applied to predict preferred regioisomers for different method alternatives. Reactions were monitored by performing transition state optimizations, calculations of intrinsic reaction coordinates, and activation energies. The observed regioselectivity was rationalized using DFT-based reactivity descriptors such as the Parr function. Solvent effects were also investigated in 1,4-dioxane solvent using a field model for self-consistent reactions. The results were compared with experimental data to find good agreement.

Keywords: cycloaddition, DFT, ELF, MEDT, parr, stereoselectivité

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Authors: Ashwini Mohan, Haris Batley

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An orthodontic index is used to rate or categorise an individual’s occlusion using a numeric or alphanumeric score. Indexing of malocclusions and their correction is important in epidemiology, diagnosis, communication between clinicians as well as their patients and assessing treatment outcomes. Many useful indices have been put forward, but to the author’s best knowledge, no one method to this day appears to be equally suitable for the use of epidemiologists, public health program planners and clinicians. This article describes the common clinical orthodontic indices and classifications used in United Kingdom.

Keywords: classification, indices, orthodontics, validity

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Authors: Jeong Hong Kim, Ju Wan Kang

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Objective: Histamine skin prick testing is most commonly used to diagnose immunoglobulin E (IgE)-mediated allergic diseases, and histamine reactivity is used as a standardized positive control in the interpretation of a skin prick test. However, reactivity to histamine differs among individuals for reasons that are poorly understood. The present study aimed to evaluate the potential association between body mass index (BMI) and histamine skin reactivity in children. Methods: A total of 451 children (246 boys, 205 girls) aged 7–8 years were enrolled in this study. The skin prick test was performed with 26 aeroallergens commonly found in Korea. Other information was collected, including sex, age, BMI, parental allergy history, and parental smoking status. Multivariate analysis was used to confirm the association between histamine skin reactivity and BMI. Results: The histamine wheal size was revealed to be associated with BMI (Spearman's Rho 0.161, p < 0.001). This association was confirmed by multivariate analysis, after adjusting for sex, age, parental allergy history, parental smoking status, and allergic sensitization (coefficient B 0.071, 95% confidence interval 0.030–0.112). Conclusions: Skin responses to histamine were primarily correlated with increased BMI. Further studies are needed to understand the clinical implication of BMI when interpreting the results of skin prick test.

Keywords: allergy, body mass index, histamine, skin prick test

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Authors: Ranjan Chakravarty, Satpal Yadav, Biswajit Basumatary, Arvind S. Sajwan

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The purpose of this study is to compare the basketball players of different level on selected respiratory indices. Ninety male basketball players from different universities those who participated in intercollegiate and inter- varsity championship. Selected respiratory indices were resting pulse rate, resting blood pressure, vital capacity and resting respiratory rate. Mean and standard deviation of selected respiratory indices were calculated and three different levels i.e. beginners, intermediate and advanced were compared by using analysis of variance. In order to test the hypothesis, level of significance was set at 0.05. It was concluded that variability does not exist among the basketball players of different groups with respect to their selected respiratory indices i.e. resting pulse rate, resting blood pressure, vital capacity and resting respiratory rate.

Keywords: respiratory indices, sports performance, basketball players, intervarsity level

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Authors: B. Roopa Sri, Y Lakshmi Naidu

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Chemical Graph Theory (CGT) is the branch of mathematical chemistry in which molecules are modeled to study their physicochemical properties using molecular descriptors. Amongst these descriptors, topological indices play a vital role in predicting the properties by defining the graph topology of the molecule. Recently, the bond-additive topological index known as the Mostar index has been proposed. In this paper, we compute the Mostar-type indices of octane isomers and use the data obtained to perform QSPR analysis. Furthermore, we show the correlation between the Mostar type indices and the properties.

Keywords: chemical graph theory, mostar type indices, octane isomers, qspr analysis, topological index

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Authors: Fabrice Houngnandan, Celia Fery, Thomas Bockel, Julie Deter

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Getting water cleaner and stopping global biodiversity loss requires indices to measure changes and evaluate the achievement of objectives. The endemic and protected seagrass species Posidonia oceanica is a biological indicator used to monitor the ecological quality of marine Mediterranean waters. One ecosystem index (EBQI), two biotic indices (PREI, Bipo), and several landscape indices, which measure the composition and configuration of the P. oceanica seagrass at the population scale have been developed. While the formers are measured at monitoring sites, the landscape indices can be calculated for the entire seabed covered by this ecosystem. This present work aims to search on the link between these indices and the best scale to be used in order to maximize this link. We used data collected between 2014 to 2019 along the French Mediterranean coastline to calculate EBQI, PREI, and Bipo at 100 sites. From the P. oceanica seagrass distribution map, configuration and composition indices around these different sites in 6 different grid sizes (100 m x 100 to 1000 m x 1000 m) were determined. Correlation analyses were first used to find out the grid size presenting the strongest and most significant link between the different types of indices. Finally, several models were compared basis on various metrics to identify the one that best explains the nature of the link between these indices. Our results showed a strong and significant link between biotic indices and the best correlations between biotic and landscape indices within the 600 m x 600 m grid cells. These results showed that the use of landscape indices is possible to monitor the health of seagrass beds at a large scale.

Keywords: ecological indicators, decline, conservation, submerged aquatic vegetation

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Authors: H. H. Goh, Q. S. Chua, S. W. Lee, B. C. Kok, K. C. Goh, K. T. K. Teo

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At present, the evaluation of voltage stability assessment experiences sizeable anxiety in the safe operation of power systems. This is due to the complications of a strain power system. With the snowballing of power demand by the consumers and also the restricted amount of power sources, therefore, the system has to perform at its maximum proficiency. Consequently, the noteworthy to discover the maximum ability boundary prior to voltage collapse should be undertaken. A preliminary warning can be perceived to evade the interruption of power system’s capacity. The effectiveness of line voltage stability indices (LVSI) is differentiated in this paper. The main purpose of the indices is used to predict the proximity of voltage instability of the electric power system. On the other hand, the indices are also able to decide the weakest load buses which are close to voltage collapse in the power system. The line stability indices are assessed using the IEEE 14 bus test system to validate its practicability. Results demonstrated that the implemented indices are practically relevant in predicting the manifestation of voltage collapse in the system. Therefore, essential actions can be taken to dodge the incident from arising.

Keywords: critical line, line outage, line voltage stability indices (LVSI), maximum loadability, voltage collapse, voltage instability, voltage stability analysis

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Authors: G. N. Srinivas, K. Raju

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This paper presents Markov processes for determining the reliability indices of distribution system. The continuous Markov modeling is applied to a complex radial distribution system and electrical equivalent circuits are developed for the modeling. In general PSPICE is being used for electrical and electronic circuits and various applications of power system like fault analysis, transient analysis etc. In this paper, the SPICE modeling equivalent circuits which are developed are applied in a novel way to Distribution System reliability analysis. These circuits are simulated using PSPICE software to obtain the state probabilities, the basic and performance indices. Thus the basic indices and the performance indices obtained by this method are compared with those obtained by FMEA technique. The application of the concepts presented in this paper are illustrated and analyzed for IEEE-Roy Billinton Test System (RBTS).

Keywords: distribution system, Markov Model, reliability indices, spice simulation

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Authors: Sunita Singh, Rajani Srivastava

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For natural resource management and in other applications about earth observation revolutionary remote sensing technology plays a significant role. One of such application in monitoring and classification of crop types at spatial and temporal scale, as it provides latest, most precise and cost-effective information. Present study emphasizes the use of three different vegetation indices of Rapid Eye imagery on crop type classification. It also analyzed the effect of each indices on classification accuracy. Rapid Eye imagery is highly demanded and preferred for agricultural and forestry sectors as it has red-edge and NIR bands. The three indices used in this study were: the Normalized Difference Vegetation Index (NDVI), the Green Normalized Difference Vegetation Index (GNDVI), and the Normalized Difference Red Edge Index (NDRE) and all of these incorporated the Red Edge band. The study area is Varanasi district of Uttar Pradesh, India and Radial Basis Function (RBF) kernel was used here for the Support Vector Machines (SVMs) classification. Classification was performed with these three vegetation indices. The contribution of each indices on image classification accuracy was also tested with single band classification. Highest classification accuracy of 85% was obtained using three vegetation indices. The study concluded that NDRE has the highest contribution on classification accuracy compared to the other vegetation indices and the Rapid Eye imagery can get satisfactory results of classification accuracy without original bands.

Keywords: GNDVI, NDRE, NDVI, rapid eye, vegetation indices

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Authors: Atefeh Pourshafie, Homayoun Bakhtiari

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The main task of power distribution companies is to supply the power required by customers in an acceptable level of quality and reliability. Some key performance indicators for electric power distribution companies are those evaluating the continuity of supply within the network. More than other problems, power outages (due to lightning, flood, fire, earthquake, etc.) challenge economy and business. In addition, end users expect a reliable power supply. Reliability indices are evaluated on an annual basis by the specialized holding company of Tavanir (Power Produce, Transmission& distribution company of Iran) . Evaluation of reliability indices is essential for distribution companies, and with regard to the privatization of distribution companies, it will be of particular importance to evaluate these indices and to plan for their improvement in a not too distant future. According to IEEE-1366 standard, there are too many indices; however, the most common reliability indices include SAIFI, SAIDI and CAIDI. These indices describe the period and frequency of blackouts in the reporting period (annual or any desired timeframe). This paper calculates reliability indices for three sample feeders in Lorestan Electric Power Distribution Company and defines the threshold values in a ten-month period. At the end, strategies are introduced to reach the threshold values in order to increase customers' satisfaction.

Keywords: power, distribution network, reliability, outage

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Authors: Muhammad Shahzad Shifa, Amna Shifa, Muhammad Omar, Aamir Shahzad, Rahmat Ali Khan

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Many applications of remote sensing to vegetation and crop response depend on spectral properties of individual leaves and plants. Vegetation indices are usually determined to estimate crop biophysical parameters like crop canopies and crop leaf area indices with the help of remote sensing. Cotton crops assessment is performed with the help of vegetative indices. Remotely sensed images from an optical multispectral radiometer MSR5 are used in this study. The interpretation is based on the fact that different materials reflect and absorb light differently at different wavelengths. Non-normalized and normalized forms of these datasets are analyzed using two complementary data mining algorithms; K-means and K-nearest neighbor (KNN). Our analysis shows that the use of normalized reflectance data and vegetative indices are suitable for an automated assessment and decision making.

Keywords: cotton, condition assessment, KNN algorithm, clustering, MSR5, vegetation indices

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Authors: Gowtham Kalkere Jayanna, Mohamad Nazri Husin

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Graph theory, chemistry, and technology are all combined in cheminformatics. The structure and physiochemical properties of organic substances are linked using some useful graph invariants and the corresponding molecular graph. In this paper, we study specific reverse topological indices such as the reverse sum-connectivity index, the reverse Zagreb index, the reverse arithmetic-geometric, and the geometric-arithmetic, the reverse Sombor, the reverse Nirmala indices for the bistar graphs B (n: m) and the corona product Kₘ∘Kₙ', where Kₙ' Represent the complement of a complete graph Kₙ.

Keywords: reverse topological indices, bistar graph, the corona product, graph

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Authors: Esmat Mohammadinasab, Mostafa Sadeghi

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In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

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Authors: Simon Bullem, Ukkpata Mathias Oko

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The trust of this study will investigate the psychological indices and sporting performance among elite athletes in football in 32 teams in the south-south region, of Nigeria. To achieve the aim of the study, five research questions and five hypotheses shall be tested at a 0.05 level of significance that will guide the study. Literature shall be reviewed in line with the sub-independent variables of sporting psychological indices and the dependent variables of elite athlete achievement reactions towards the psychological indices. The ex.post facto survey designed shall be adapted for the study. The population of the study shall be 768 elite athletes from 32 clubs across the south-south region in Nigeria. A sample of 300 elite athletes shall be sampled using a simple random and stratified sampling technique. The questionnaire titled Psychological Indices and Sporting Performance among Elite Athletes in Football (PISPAEAF) will be the mean instrument for data collection. The research question shall be analyzed using the main and standard deviation statistics while the hypotheses shall use the person product moment correlation analysis at 0.5 level of significance finding for implications in sporting psychological indices and elite athletes' performance, which will emanate from the study. Based on the findings, recommendations shall be made.

Keywords: psychological indices, performance, elite athletes, sports, football

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Authors: Behrooz Khalilloo, Hamid Shahriari, Emad Roghanian

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Process capability indices (PCIs) are important concepts of statistical quality control and measure the capability of processes and how much processes are meeting certain specifications. An important issue in statistical quality control is parameter estimation. Under the assumption of multivariate normality, the distribution parameters, mean vector and variance-covariance matrix must be estimated, when they are unknown. Classic estimation methods like method of moment estimation (MME) or maximum likelihood estimation (MLE) makes good estimation of the population parameters when data are not contaminated. But when outliers exist in the data, MME and MLE make weak estimators of the population parameters. So we need some estimators which have good estimation in the presence of outliers. In this work robust M-estimators for estimating these parameters are used and based on robust parameter estimators, robust process capability indices are introduced. The performances of these robust estimators in the presence of outliers and their effects on process capability indices are evaluated by real and simulated multivariate data. The results indicate that the proposed robust capability indices perform much better than the existing process capability indices.

Keywords: multivariate process capability indices, robust M-estimator, outlier, multivariate quality control, statistical quality control

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Authors: Abu Salim Mustafa

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The comparisons of mycobacterial genomes have identified several Mycobacterium tuberculosis-specific genomic regions that are absent in other mycobacteria and are known as regions of differences. Due to M. tuberculosis-specificity, the peptides encoded by these regions could be useful in the specific diagnosis of tuberculosis. To explore this possibility, overlapping synthetic peptides corresponding to 39 proteins predicted to be encoded by genes present in regions of differences were tested for antibody-reactivity with sera from tuberculosis patients and healthy subjects. The results identified four immunodominant peptides corresponding to four different proteins, with three of the peptides showing significantly stronger antibody reactivity and rate of positivity with sera from tuberculosis patients than healthy subjects. The fourth peptide was recognized equally well by the sera of tuberculosis patients as well as healthy subjects. Predication of antibody epitopes by bioinformatics analyses using ABCpred server predicted multiple linear epitopes in each peptide. Furthermore, peptide sequence analysis for sequence identity using BLAST suggested M. tuberculosis-specificity for the three peptides that had preferential reactivity with sera from tuberculosis patients, but the peptide with equal reactivity with sera of TB patients and healthy subjects showed significant identity with sequences present in nob-tuberculous mycobacteria. The three identified M. tuberculosis-specific immunodominant peptides may be useful in the serological diagnosis of tuberculosis.

Keywords: genomic regions of differences, Mycobacterium tuberculossis, peptides, serodiagnosis

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Authors: Yao Song, Danni Cheng, Jianjun Ren

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Objectives: We aimed to explore the prognostic effects of absolute values and dynamic changes of common hematological indices on oropharynx squamous cell carcinoma (OPSCC) patients treated with radiation. Methods and materials: The absolute values of white blood cell (WBC), absolute neutrophil count (ANC), absolute lymphocyte count (ALC), hemoglobin (Hb), platelet (Plt), albumin (Alb), neutrophil-to-lymphocyte ratio (NLR) and platelet-to-lymphocyte ratio (PLR) at baseline (within 45 days before radiation), 1-, 3-, 6- and 12-months after the start of radiotherapy were retrospectively collected. Locally-estimated smoothing scatterplots were used to describe the smooth trajectory of each index. A mixed-effect model with a random slope was fitted to describe the changing rate and trend of indices over time. Cox proportional hazard analysis was conducted to assess the correlation between hematological indices and treatment outcomes. Results: Of the enrolled 85 OPSCC patients, inflammatory indices, such as WBC and ALC, dropped rapidly during acute treatment and gradually recovered, while NLR and PLR increased at first three months and subsequently declined within 3-12 months. Higher absolute value or increasing trend of nutritional indices (Alb and Hb) was associated with better prognosis (all p<0.05). In contrast, patients with higher absolute value or upward trend of inflammatory indices (WBC, ANC, Plt, PLR and NLR) had worse survival (all p<0.05). Conclusions: The absolute values and dynamic changes of hematological indices were valuable prognostic factors for OPSCC patients who underwent radiotherapy.

Keywords: hematological indices, oropharyngeal cancer, radiotherapy, NLR, PLR

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Authors: Mohamed S. Sasi, Adel M. Mlitan, Abdulfattah M. Alkherraz

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This research project aims to investigate difference in relative rates concerning phosphoryl transfer relevant to biological catalysis of DNA and RNA in the pH-independent reactions. Activated Models of DNA and RNA for alkyl-aryl phosphate diesters (with 4-nitrophenyl as a good leaving group) have successfully been prepared to gather kinetic parameters. Eyring plots for the pH–independent hydrolysis of 1 and 2 were established at different temperatures in the range 100–160 °C. These measurements have been used to provide a better estimate for the difference in relative rates between the reactivity of DNA and RNA cleavage. Eyring plot gave an extrapolated rate of kH2O = 1 × 10-10 s -1 for 1 (RNA model) and 2 (DNA model) at 25°C. Comparing the reactivity of RNA model and DNA model shows that the difference in relative rates in the pH-independent reactions is surprisingly very similar at 25°. This allows us to obtain chemical insights into how biological catalysts such as enzymes may have evolved to perform their current functions.

Keywords: DNA and RNA models, relative rates, reactivity, phosphoryl transfe

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Authors: Gadiri Sabiha

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Introduction: Current allergy diagnostic tools using Multiplex technology have made it possible to increase the efficiency of the search for specific IgE. This opportunity is provided by the newly developed “Alex Biochip”, consisting of a panel of 282 allergens in native and molecular form, a CCD inhibitor, and the potential for detecting cross-reactive allergens. We evaluated the performance of this technology in detecting cross-reactivity in previously explored patients. Material/Method: The sera of 39 patients presenting sensitization and polysensitization profiles were explored. The search for specific IgE is carried out by the Alex ® IgE Biochip, and the results are analyzed by nature and by molecular family of allergens using specific software. Results/Discussion: The analysis gave a particular profile of cross-reactivity allergens: 33% for the Ole e1 family, 31% for NPC2, 26% for storage proteins, 20% for Tropomyosin, 10% for LTPs, 10% for Arginine Kinase and 10% for Uteroglobin CCDs were absent in all patients. The “Ole e1” allergen is responsible for a pollen-pollen cross allergy. The storage proteins found and LTP are not species-specific, causing cross-pollen-food allergy. The nDer p2 of the NPC2 family is responsible for cross-reactivity between mite species. Conclusion: The cross-reactivities responsible for mixed syndromes at diagnosis in our patients were dominated by pollen-pollen and pollen-food syndromes. They allow the identification of severity factors linked to the prognosis and the best-adapted immunotherapy.

Keywords: specific IgE, allergy, cross reactivity, molecular allergens

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Authors: Mahmoud Roushdi, Hany Mostafa, Khaled Kheireldin

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Sinai Peninsula and Suez Canal Corridor are promising and important economic regions in Egypt due to the unique location and development opportunities. Thus, the climate change impacts should be assessed over the mentioned area. Accordingly, this paper aims to assess the climate extreme indices in through the last 35 year over Sinai Peninsula and Suez Canal Corridor in addition to predict the climate extreme indices up to 2100. Present and future climate indices were analyzed with using different RCP scenarios 4.5 and 8.5 from 2010 until 2100 for Sinai Peninsula and Suez Canal Corridor. Furthermore, both CanESM and HadGEM2 global circulation models were used. The results indicate that the number of summer days is predicted to increase, on the other hand the frost days is predicted to decrease. Moreover, it is noted a slight positive trend for the percentile of wet and extremely days R95p and R99p for RCP4.5 and negative trend for RCP8.5.

Keywords: climate change, extreme indices, RCP, Sinai Peninsula

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Authors: François Vallée, Jean-François Toubeau, Zacharie De Grève, Jacques Lobry

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When evaluating the capacity of a generation park to cover the load in transmission systems, traditional Loss of Load Expectation (LOLE) and Expected Energy not Served (EENS) indices can be used. If those indices allow computing the annual duration and severity of load non-covering situations, they do not take into account the fact that the load excess is generally shifted from one penury state (hour or quarter of an hour) to the following one. In this paper, a sequential Monte Carlo framework is introduced in order to compute adjusted LOLE and EENS indices. Practically, those adapted indices permit to consider the effect of load excess transfer on the global adequacy of a generation park, providing thus a more accurate evaluation of this quantity.

Keywords: expected energy not served, loss of load expectation, Monte Carlo simulation, reliability, wind generation

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Authors: Sanju Vaidya, Aihua Li

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Vulnerability measures and topological indices are crucial in solving various problems such as the stability of the communication networks and development of mathematical models for chemical compounds. In 1947, Harry Wiener introduced a topological index related to molecular branching. Now there are more than 100 topological indices for graphs. For example, Hosoya polynomials (also called Wiener polynomials) were introduced to derive formulas for certain vulnerability measures and topological indices for various graphs. In this paper, we will find a relation between the Hosoya polynomials of any graph and its Mycielskian graph. Additionally, using this we will compute vulnerability measures, closeness and betweenness centrality, and extended Wiener indices. It is fascinating to see how Hosoya polynomials are useful in the two diverse fields, cybersecurity and chemistry.

Keywords: hosoya polynomial, mycielskian graph, graph vulnerability measure, topological index

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Authors: Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender, Penny P. Govender

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The economic and environmental challenges associated with azo disperse dyes applications are due to poor aqueous solubility and low degradation tendency which stems from low chemical reactivity. Poor aqueous solubility property of this group of dyes necessitates the use of dispersing agents which increase operational costs and also release toxic chemical components into the environment, while their low degradation tendency is due to the high stability of the azo functional group (-N=N-) in their chemical structures. To address these problems, this study investigated theoretically the effects of some polar substituents on the aqueous solubility and reactivity properties of disperse yellow (DY) 119 dye with a view to theoretically develop new azo disperse dyes with improved solubility in water and higher degradation tendency in the environment using DMol³ computational code. All calculations were carried out using the Becke and Perdew version of Volsko-Wilk-Nusair (VWN-BP) level of density functional theory in conjunction with double numerical basis set containing polarization function (DNP). The aqueous solubility determination was achieved with conductor-like screening model for realistic solvation (COSMO-RS) in conjunction with known empirical solubility model, while the reactivity was predicted using frontier molecular orbital calculations. Most of the new derivatives studied showed evidence of higher aqueous solubility and degradation tendency compared to the parent dye. We conclude that these derivatives are promising alternative dyes for more economic and environmental benign dyeing practice and therefore recommend them for synthesis.

Keywords: aqueous solubility, azo disperse dye, degradation, disperse yellow 119, DMol³, reactivity

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