Search results for: descriptors
79 A Feature Clustering-Based Sequential Selection Approach for Color Texture Classification
Authors: Mohamed Alimoussa, Alice Porebski, Nicolas Vandenbroucke, Rachid Oulad Haj Thami, Sana El Fkihi
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Color and texture are highly discriminant visual cues that provide an essential information in many types of images. Color texture representation and classification is therefore one of the most challenging problems in computer vision and image processing applications. Color textures can be represented in different color spaces by using multiple image descriptors which generate a high dimensional set of texture features. In order to reduce the dimensionality of the feature set, feature selection techniques can be used. The goal of feature selection is to find a relevant subset from an original feature space that can improve the accuracy and efficiency of a classification algorithm. Traditionally, feature selection is focused on removing irrelevant features, neglecting the possible redundancy between relevant ones. This is why some feature selection approaches prefer to use feature clustering analysis to aid and guide the search. These techniques can be divided into two categories. i) Feature clustering-based ranking algorithm uses feature clustering as an analysis that comes before feature ranking. Indeed, after dividing the feature set into groups, these approaches perform a feature ranking in order to select the most discriminant feature of each group. ii) Feature clustering-based subset search algorithms can use feature clustering following one of three strategies; as an initial step that comes before the search, binded and combined with the search or as the search alternative and replacement. In this paper, we propose a new feature clustering-based sequential selection approach for the purpose of color texture representation and classification. Our approach is a three step algorithm. First, irrelevant features are removed from the feature set thanks to a class-correlation measure. Then, introducing a new automatic feature clustering algorithm, the feature set is divided into several feature clusters. Finally, a sequential search algorithm, based on a filter model and a separability measure, builds a relevant and non redundant feature subset: at each step, a feature is selected and features of the same cluster are removed and thus not considered thereafter. This allows to significantly speed up the selection process since large number of redundant features are eliminated at each step. The proposed algorithm uses the clustering algorithm binded and combined with the search. Experiments using a combination of two well known texture descriptors, namely Haralick features extracted from Reduced Size Chromatic Co-occurence Matrices (RSCCMs) and features extracted from Local Binary patterns (LBP) image histograms, on five color texture data sets, Outex, NewBarktex, Parquet, Stex and USPtex demonstrate the efficiency of our method compared to seven of the state of the art methods in terms of accuracy and computation time.Keywords: feature selection, color texture classification, feature clustering, color LBP, chromatic cooccurrence matrix
Procedia PDF Downloads 13878 Modeling of Anode Catalyst against CO in Fuel Cell Using Material Informatics
Authors: M. Khorshed Alam, H. Takaba
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The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo
Procedia PDF Downloads 19377 3D Model Completion Based on Similarity Search with Slim-Tree
Authors: Alexis Aldo Mendoza Villarroel, Ademir Clemente Villena Zevallos, Cristian Jose Lopez Del Alamo
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With the advancement of technology it is now possible to scan entire objects and obtain their digital representation by using point clouds or polygon meshes. However, some objects may be broken or have missing parts; thus, several methods focused on this problem have been proposed based on Geometric Deep Learning, such as GCNN, ACNN, PointNet, among others. In this article an approach from a different paradigm is proposed, using metric data structures to index global descriptors in the spectral domain and allow the recovery of a set of similar models in polynomial time; to later use the Iterative Close Point algorithm and recover the parts of the incomplete model using the geometry and topology of the model with less Hausdorff distance.Keywords: 3D reconstruction method, point cloud completion, shape completion, similarity search
Procedia PDF Downloads 12276 Vision Based People Tracking System
Authors: Boukerch Haroun, Luo Qing Sheng, Li Hua Shi, Boukraa Sebti
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In this paper we present the design and the implementation of a target tracking system where the target is set to be a moving person in a video sequence. The system can be applied easily as a vision system for mobile robot. The system is composed of two major parts the first is the detection of the person in the video frame using the SVM learning machine based on the “HOG” descriptors. The second part is the tracking of a moving person it’s done by using a combination of the Kalman filter and a modified version of the Camshift tracking algorithm by adding the target motion feature to the color feature, the experimental results had shown that the new algorithm had overcame the traditional Camshift algorithm in robustness and in case of occlusion.Keywords: camshift algorithm, computer vision, Kalman filter, object tracking
Procedia PDF Downloads 44875 Face Recognition Using Discrete Orthogonal Hahn Moments
Authors: Fatima Akhmedova, Simon Liao
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One of the most critical decision points in the design of a face recognition system is the choice of an appropriate face representation. Effective feature descriptors are expected to convey sufficient, invariant and non-redundant facial information. In this work, we propose a set of Hahn moments as a new approach for feature description. Hahn moments have been widely used in image analysis due to their invariance, non-redundancy and the ability to extract features either globally and locally. To assess the applicability of Hahn moments to Face Recognition we conduct two experiments on the Olivetti Research Laboratory (ORL) database and University of Notre-Dame (UND) X1 biometric collection. Fusion of the global features along with the features from local facial regions are used as an input for the conventional k-NN classifier. The method reaches an accuracy of 93% of correctly recognized subjects for the ORL database and 94% for the UND database.Keywords: face recognition, Hahn moments, recognition-by-parts, time-lapse
Procedia PDF Downloads 37774 A Real-time Classification of Lying Bodies for Care Application of Elderly Patients
Authors: E. Vazquez-Santacruz, M. Gamboa-Zuniga
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In this paper, we show a methodology for bodies classification in lying state using HOG descriptors and pressures sensors positioned in a matrix form (14 x 32 sensors) on the surface where bodies lie down. it will be done in real time. Our system is embedded in a care robot that can assist the elderly patient and medical staff around to get a better quality of life in and out of hospitals. Due to current technology a limited number of sensors is used, wich results in low-resolution data array, that will be used as image of 14 x 32 pixels. Our work considers the problem of human posture classification with few information (sensors), applying digital process to expand the original data of the sensors and so get more significant data for the classification, however, this is done with low-cost algorithms to ensure the real-time execution.Keywords: real-time classification, sensors, robots, health care, elderly patients, artificial intelligence
Procedia PDF Downloads 86673 Heterogeneous Artifacts Construction for Software Evolution Control
Authors: Mounir Zekkaoui, Abdelhadi Fennan
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The software evolution control requires a deep understanding of the changes and their impact on different system heterogeneous artifacts. And an understanding of descriptive knowledge of the developed software artifacts is a prerequisite condition for the success of the evolutionary process. The implementation of an evolutionary process is to make changes more or less important to many heterogeneous software artifacts such as source code, analysis and design models, unit testing, XML deployment descriptors, user guides, and others. These changes can be a source of degradation in functional, qualitative or behavioral terms of modified software. Hence the need for a unified approach for extraction and representation of different heterogeneous artifacts in order to ensure a unified and detailed description of heterogeneous software artifacts, exploitable by several software tools and allowing to responsible for the evolution of carry out the reasoning change concerned.Keywords: heterogeneous software artifacts, software evolution control, unified approach, meta model, software architecture
Procedia PDF Downloads 44772 Quantitative Structure-Activity Relationship Study of Some Quinoline Derivatives as Antimalarial Agents
Authors: M. Ouassaf, S. Belaid
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A series of quinoline derivatives with antimalarial activity were subjected to two-dimensional quantitative structure-activity relationship (2D-QSAR) studies. Three models were implemented using multiple regression linear MLR, a regression partial least squares (PLS), nonlinear regression (MNLR), to see which descriptors are closely related to the activity biologic. We relied on a principal component analysis (PCA). Based on our results, a comparison of the quality of, MLR, PLS, and MNLR models shows that the MNLR (R = 0.914 and R² = 0.835, RCV= 0.853) models have substantially better predictive capability because the MNLR approach gives better results than MLR (R = 0.835 and R² = 0,752, RCV=0.601)), PLS (R = 0.742 and R² = 0.552, RCV=0.550) The model of MNLR gave statistically significant results and showed good stability to data variation in leave-one-out cross-validation. The obtained results suggested that our proposed model MNLR may be useful to predict the biological activity of derivatives of quinoline.Keywords: antimalarial, quinoline, QSAR, PCA, MLR , MNLR, MLR
Procedia PDF Downloads 15771 Queueing Modeling of M/G/1 Fault Tolerant System with Threshold Recovery and Imperfect Coverage
Authors: Madhu Jain, Rakesh Kumar Meena
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This paper investigates a finite M/G/1 fault tolerant multi-component machining system. The system incorporates the features such as standby support, threshold recovery and imperfect coverage make the study closer to real time systems. The performance prediction of M/G/1 fault tolerant system is carried out using recursive approach by treating remaining service time as a supplementary variable. The numerical results are presented to illustrate the computational tractability of analytical results by taking three different service time distributions viz. exponential, 3-stage Erlang and deterministic. Moreover, the cost function is constructed to determine the optimal choice of system descriptors to upgrading the system.Keywords: fault tolerant, machine repair, threshold recovery policy, imperfect coverage, supplementary variable technique
Procedia PDF Downloads 29270 Computing Some Topological Descriptors of Single-Walled Carbon Nanotubes
Authors: Amir Bahrami
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In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes
Procedia PDF Downloads 34069 Fostering a Sense of Belonging in Hybrid Teams
Authors: Jam Harley
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The COVID-19 epidemic accelerated the speed of change in the workplace. Overnight, several individuals shifted from co-location in an office to hybrid or remote work. The pandemic also expedited and intensified the need to address persistent leadership and management concerns, including digital transformation, remote management, leading through fast change, anxiety, and uncertainty. Nonetheless, many leaders have failed to address the problems left behind by the epidemic. In a fundamental work devoted to comprehending what constitutes a human need, Maslow reiterates similar descriptors in his explanation of belongingness as the human need to be accepted, acknowledged, respected, and appreciated by a community of other individuals. This study aims to investigate the lived experiences of dispersed hybrid team members in order to find leadership best practices that improve team performance and retention through an increased individual’s sense of belonging.Keywords: organizational change, belonging, diversity, equity
Procedia PDF Downloads 5668 Comparison of Machine Learning and Deep Learning Algorithms for Automatic Classification of 80 Different Pollen Species
Authors: Endrick Barnacin, Jean-Luc Henry, Jimmy Nagau, Jack Molinie
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Palynology is a field of interest in many disciplines due to its multiple applications: chronological dating, climatology, allergy treatment, and honey characterization. Unfortunately, the analysis of a pollen slide is a complicated and time consuming task that requires the intervention of experts in the field, which are becoming increasingly rare due to economic and social conditions. That is why the need for automation of this task is urgent. A lot of studies have investigated the subject using different standard image processing descriptors and sometimes hand-crafted ones.In this work, we make a comparative study between classical feature extraction methods (Shape, GLCM, LBP, and others) and Deep Learning (CNN, Autoencoders, Transfer Learning) to perform a recognition task over 80 regional pollen species. It has been found that the use of Transfer Learning seems to be more precise than the other approachesKeywords: pollens identification, features extraction, pollens classification, automated palynology
Procedia PDF Downloads 13767 Removal of Iron (II) from Wastewater in Oil Field Using 3-(P-Methyl) Phenyl-5-Thionyl-1,2,4-Triazoline Assembled on Silver Nanoparticles
Authors: E. M. S. Azzam, S. A. Ahmed, H. H. Mohamed, M. A. Adly, E. A. M. Gad
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In this work we prepared 3-(p-methyl) phenyl-5-thionyl-1,2,4-triazoline (C1). The nanostructure of the prepared C1 compound was fabricated by assembling on silver nanoparticles. The UV and TEM analyses confirm the assembling of C1 compound on silver nanoparticles. The effect of C1 compound on the removal of Iron (II) from Iron contaminated samples and industrial wastewater samples (produced water from oil processing facility) were studied before and after their assembling on silver nanoparticles. The removal of Iron was studied at different concentrations of FeSO4 solution (5, 14 and 39 mg/l) and field sample concentration (661 mg/l). In addition, the removal of Iron (II) was investigated at different times. The Prepared compound and its nanostructure with AgNPs show highly efficient in removing the Iron ions. Quantum chemical descriptors using DFT was discussed. The output of the study pronounces that the C1 molecule can act as chelating agent for Iron (II).Keywords: triazole derivatives, silver nanoparticles, iron (II), oil field
Procedia PDF Downloads 65866 Estimation of the Acute Toxicity of Halogenated Phenols Using Quantum Chemistry Descriptors
Authors: Khadidja Bellifa, Sidi Mohamed Mekelleche
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Phenols and especially halogenated phenols represent a substantial part of the chemicals produced worldwide and are known as aquatic pollutants. Quantitative structure–toxicity relationship (QSTR) models are useful for understanding how chemical structure relates to the toxicity of chemicals. In the present study, the acute toxicities of 45 halogenated phenols to Tetrahymena Pyriformis are estimated using no cost semi-empirical quantum chemistry methods. QSTR models were established using the multiple linear regression technique and the predictive ability of the models was evaluated by the internal cross-validation, the Y-randomization and the external validation. Their structural chemical domain has been defined by the leverage approach. The results show that the best model is obtained with the AM1 method (R²= 0.91, R²CV= 0.90, SD= 0.20 for the training set and R²= 0.96, SD= 0.11 for the test set). Moreover, all the Tropsha’ criteria for a predictive QSTR model are verified.Keywords: halogenated phenols, toxicity mechanism, hydrophobicity, electrophilicity index, quantitative stucture-toxicity relationships
Procedia PDF Downloads 30165 Prediction of the Thermodynamic Properties of Hydrocarbons Using Gaussian Process Regression
Authors: N. Alhazmi
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Knowing the thermodynamics properties of hydrocarbons is vital when it comes to analyzing the related chemical reaction outcomes and understanding the reaction process, especially in terms of petrochemical industrial applications, combustions, and catalytic reactions. However, measuring the thermodynamics properties experimentally is time-consuming and costly. In this paper, Gaussian process regression (GPR) has been used to directly predict the main thermodynamic properties - standard enthalpy of formation, standard entropy, and heat capacity -for more than 360 cyclic and non-cyclic alkanes, alkenes, and alkynes. A simple workflow has been proposed that can be applied to directly predict the main properties of any hydrocarbon by knowing its descriptors and chemical structure and can be generalized to predict the main properties of any material. The model was evaluated by calculating the statistical error R², which was more than 0.9794 for all the predicted properties.Keywords: thermodynamic, Gaussian process regression, hydrocarbons, regression, supervised learning, entropy, enthalpy, heat capacity
Procedia PDF Downloads 22264 A Content Analysis of Us Media Framing of Conflict: Effects on Global Journalism and Its Social Consequences
Authors: Lee Artz
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This presentation outlines US media frames of recent interventions in Iraq, Afghanistan, and Syria and their impact on global media and public discourse. A content analysis of sources, descriptors, and contexts of leading US media (AP, New York Times, Fox News) finds that news coverage highlights terrorism, justifies military action, and downplays the human costs. These media frames that normalize intervention also omit coverage of the environmental consequences of war, with scant or no reporting on pollution, destruction and contamination of agricultural infrastructures and the difficulty of any environmentally sustainable recovery. A content analysis of leading European and Middle East media (Daily Mail, Le Monde, Deutsch Welle, Al Jazeera) indicates that they have adopted the same reporting practices, frames, and techniques resulting in a hybrid, yet homogeneous, increasingly global news environment that does a disservice to the public interest and democracy.Keywords: conflict, environment, media framing, public interest
Procedia PDF Downloads 20263 Design of Organic Inhibitors from Quantum Chemistry
Authors: Rahma Tibigui, Ikram Hadj Said, Rachid Belkada, Dalila Hammoutene
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The vulnerability of industrial facilities is highly concerned with multiple risks from corrosion. The commonly adopted solution is based on the use of organic inhibitors, which are gradually being replaced by environmentally friendly organic inhibitors. In our work, we carried out a quantum chemical study based on the Density Functional Theory (DFT) method at the B3LYP/6-311G (d,p) level of theory. The inhibitory performance of a derivative of the tetrazole molecule has been investigated and reported as a carbon steel-friendly corrosion inhibitor in hydrochloric acid (HCl) medium. The relationship is likely to exist between the molecular structure of this compound as well as its various global reactivity descriptors, and its corrosion inhibition efficiency, which was examined and then discussed. The results show low values of ΔE, which represent strong adsorption of the inhibitor on the steel surface. Moreover, the flat adsorption orientation confirmed the great ability to donate (accept) electrons to (from) steel, fabricating an anchored barrier to prevent steel from corrosion.Keywords: eco-friendly, corrosion inhibitors, tetrazole, DFT
Procedia PDF Downloads 23462 A Non-Parametric Based Mapping Algorithm for Use in Audio Fingerprinting
Authors: Analise Borg, Paul Micallef
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Over the past few years, the online multimedia collection has grown at a fast pace. Several companies showed interest to study the different ways to organize the amount of audio information without the need of human intervention to generate metadata. In the past few years, many applications have emerged on the market which are capable of identifying a piece of music in a short time. Different audio effects and degradation make it much harder to identify the unknown piece. In this paper, an audio fingerprinting system which makes use of a non-parametric based algorithm is presented. Parametric analysis is also performed using Gaussian Mixture Models (GMMs). The feature extraction methods employed are the Mel Spectrum Coefficients and the MPEG-7 basic descriptors. Bin numbers replaced the extracted feature coefficients during the non-parametric modelling. The results show that non-parametric analysis offer potential results as the ones mentioned in the literature.Keywords: audio fingerprinting, mapping algorithm, Gaussian Mixture Models, MFCC, MPEG-7
Procedia PDF Downloads 42261 Local Image Features Emerging from Brain Inspired Multi-Layer Neural Network
Authors: Hui Wei, Zheng Dong
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Object recognition has long been a challenging task in computer vision. Yet the human brain, with the ability to rapidly and accurately recognize visual stimuli, manages this task effortlessly. In the past decades, advances in neuroscience have revealed some neural mechanisms underlying visual processing. In this paper, we present a novel model inspired by the visual pathway in primate brains. This multi-layer neural network model imitates the hierarchical convergent processing mechanism in the visual pathway. We show that local image features generated by this model exhibit robust discrimination and even better generalization ability compared with some existing image descriptors. We also demonstrate the application of this model in an object recognition task on image data sets. The result provides strong support for the potential of this model.Keywords: biological model, feature extraction, multi-layer neural network, object recognition
Procedia PDF Downloads 54260 Investigation of the Mechanism, Régio and Sterioselectivity Using the 1,3-Dipolar Cycloaddition Reaction of Fused 1h-Pyrrole-2,3-Diones with Nitrones: Molecular Electron Density Theory Study
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
Procedia PDF Downloads 11059 2D Fingerprint Performance for PubChem Chemical Database
Authors: Fatimah Zawani Abdullah, Shereena Mohd Arif, Nurul Malim
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The study of molecular similarity search in chemical database is increasingly widespread, especially in the area of drug discovery. Similarity search is an application in the field of Chemoinformatics to measure the similarity between the molecular structure which is known as the query and the structure of chemical compounds in the database. Similarity search is also one of the approaches in virtual screening which involves computational techniques and scoring the probabilities of activity. The main objective of this work is to determine the best fingerprint when compared to the other five fingerprints selected in this study using PubChem chemical dataset. This paper will discuss the similarity searching process conducted using 6 types of descriptors, which are ECFP4, ECFC4, FCFP4, FCFC4, SRECFC4 and SRFCFC4 on 15 activity classes of PubChem dataset using Tanimoto coefficient to calculate the similarity between the query structures and each of the database structure. The results suggest that ECFP4 performs the best to be used with Tanimoto coefficient in the PubChem dataset.Keywords: 2D fingerprints, Tanimoto, PubChem, similarity searching, chemoinformatics
Procedia PDF Downloads 29458 The Effectiveness of Computerized Dynamic Listening Assessment Informed by Attribute-Based Mediation Model
Authors: Yaru Meng
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The study contributes to the small but growing literature around computerized approaches to dynamic assessment (C-DA), wherein individual items are accompanied by mediating prompts. Mediation in the current computerized dynamic listening assessment (CDLA) was informed by an attribute-based mediation model (AMM) that identified the underlying L2 listening cognitive abilities and associated descriptors. The AMM served to focus mediation during C-DA on particular cognitive abilities with a goal of specifying areas of learner difficulty. 86 low-intermediate L2 English learners from a university in China completed three listening assessments, with an experimental group receiving the CLDA system and a control group a non-dynamic assessment. As an assessment, the use of the AMM in C-DA generated detailed diagnoses for each learner. In addition, both within- and between-group repeated ANOVA found greater gains at the level of specific attributes among C-DA learners over the course of a 5-week study. Directions for future research are discussed.Keywords: computerized dynamic assessment, effectiveness, English as foreign language listening, attribute-based mediation model
Procedia PDF Downloads 22457 Origin of Hydrogen Bonding: Natural Bond Orbital Electron Donor-Acceptor Interactions
Authors: Mohamed Ayoub
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We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor
Procedia PDF Downloads 43956 Drug Delivery of Cyclophosphamide Functionalized Zigzag (8,0) CNT, Armchair (4,4) CNT, and Nanocone Complexes in Water
Authors: Morteza Keshavarz
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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)
Procedia PDF Downloads 37155 Quantitative Structure-Activity Relationship Modeling of Detoxication Properties of Some 1,2-Dithiole-3-Thione Derivatives
Authors: Nadjib Melkemi, Salah Belaidi
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Quantitative Structure-Activity Relationship (QSAR) studies have been performed on nineteen molecules of 1,2-dithiole-3-thione analogues. The compounds used are the potent inducers of enzymes involved in the maintenance of reduced glutathione pools as well as phase-2 enzymes important to electrophile detoxication. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptor and detoxication properties of the 1,2-dithiole-3-thione derivatives. The predictivity of the model was estimated by cross-validation with the leave-one-out method. Our results suggest a QSAR model based of the following descriptors: qS2, qC3, qC5, qS6, DM, Pol, log P, MV, SAG, HE and EHOMO for the specific activity of quinone reductase; qS1, qS2, qC3, qC4, qC5, qS6, DM, Pol, logP, MV, SAG, HE and EHOMO for the production of growth hormone. To confirm the predictive power of the models, an external set of molecules was used. High correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the derived QSAR models.Keywords: QSAR, quinone reductase activity, production of growth hormone, MLR
Procedia PDF Downloads 35054 Local Texture and Global Color Descriptors for Content Based Image Retrieval
Authors: Tajinder Kaur, Anu Bala
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An image retrieval system is a computer system for browsing, searching, and retrieving images from a large database of digital images a new algorithm meant for content-based image retrieval (CBIR) is presented in this paper. The proposed method combines the color and texture features which are extracted the global and local information of the image. The local texture feature is extracted by using local binary patterns (LBP), which are evaluated by taking into consideration of local difference between the center pixel and its neighbors. For the global color feature, the color histogram (CH) is used which is calculated by RGB (red, green, and blue) spaces separately. In this paper, the combination of color and texture features are proposed for content-based image retrieval. The performance of the proposed method is tested on Corel 1000 database which is the natural database. The results after being investigated show a significant improvement in terms of their evaluation measures as compared to LBP and CH.Keywords: color, texture, feature extraction, local binary patterns, image retrieval
Procedia PDF Downloads 36853 Teaching Italian Sign Language in Higher Education
Authors: Maria Tagarelli De Monte
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Since its formal recognition in 2021, Italian Sign Language (LIS) and interpreters’ education has become a topic for higher education in Italian universities. In April 2022, Italian universities have been invited to present their proposals to create sign language courses for interpreters’ training for both LIS and tactile LIS. As a result, a few universities have presented a three-year course leading candidate students from the introductory level to interpreters. In such a context, there is an open debate not only on the fact that three years may not be enough to prepare skillful interpreters but also on the need to refer to international standards in the definition of the training path to follow. Among these, are the Common European Framework of Reference (CEFR) for languages and Dublin’s descriptors. This contribution will discuss the potentials and the challenges given by LIS training in academic settings, by comparing traditional studies to the requests coming from universities. Particular attention will be given to the use of CEFR as a reference document for the Italian Sign Language Curriculum. Its use has given me the chance to reflect on how LIS can be taught in higher education, and the adaptations that need to be addressed to respect the visual-gestural nature of sign language and the formal requirements of academic settings.Keywords: Italian sign language, higher education, sign language curriculum, interpreters education, CEFR
Procedia PDF Downloads 4552 Quantitative Structure Activity Relationship and Insilco Docking of Substituted 1,3,4-Oxadiazole Derivatives as Potential Glucosamine-6-Phosphate Synthase Inhibitors
Authors: Suman Bala, Sunil Kamboj, Vipin Saini
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Quantitative Structure Activity Relationship (QSAR) analysis has been developed to relate antifungal activity of novel substituted 1,3,4-oxadiazole against Candida albicans and Aspergillus niger using computer assisted multiple regression analysis. The study has shown the better relationship between antifungal activities with respect to various descriptors established by multiple regression analysis. The analysis has shown statistically significant correlation with R2 values 0.932 and 0.782 against Candida albicans and Aspergillus niger respectively. These derivatives were further subjected to molecular docking studies to investigate the interactions between the target compounds and amino acid residues present in the active site of glucosamine-6-phosphate synthase. All the synthesized compounds have better docking score as compared to standard fluconazole. Our results could be used for the further design as well as development of optimal and potential antifungal agents.Keywords: 1, 3, 4-oxadiazole, QSAR, multiple linear regression, docking, glucosamine-6-phosphate synthase
Procedia PDF Downloads 34151 The Application of Image Analyzer to Study the Effects of Pericarp in the Imbibition Process of Melia dubia Seeds
Authors: Satya Srii, V., Nethra, N.
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An image analyzer system is described to study the process of imbibition in Melia dubia seeds. The experimental system consisted of control C (seeds with intact pericarp) with two treatments, namely T1 (seeds with pericarp punctured) and T2 (naked seeds without pericarp). The measurement software in the image analyzer can determine the area and perimeter as descriptors of changes in seed size during swelling resulting from imbibition. Using the area and perimeter parameter, the imbibition process in C, T1, and T2 was described by a series of curves similar to the triphasic pattern of water uptake, with the extent and rate depending upon the treatment. Naked seeds without pericarp (T2) took lesser time to reach phase III during imbition followed by seeds with pericarp punctured (T1) while the seeds with intact pericarp (C) were the slowest to attain phase III. This shows the effect of pericarp in acting as a potential inhibitor to imbibition inducing a large delay in germination. The sensitivity and feasibility of the method to investigate individual seeds within a population imply that the image analyzer has high potential in seed biology studies.Keywords: germination, imbibition, image analyzer, Melia dubia, pericarp
Procedia PDF Downloads 13950 A Computer-Aided System for Tooth Shade Matching
Authors: Zuhal Kurt, Meral Kurt, Bilge T. Bal, Kemal Ozkan
Abstract:
Shade matching and reproduction is the most important element of success in prosthetic dentistry. Until recently, shade matching procedure was implemented by dentists visual perception with the help of shade guides. Since many factors influence visual perception; tooth shade matching using visual devices (shade guides) is highly subjective and inconsistent. Subjective nature of this process has lead to the development of instrumental devices. Nowadays, colorimeters, spectrophotometers, spectroradiometers and digital image analysing systems are used for instrumental shade selection. Instrumental devices have advantages that readings are quantifiable, can obtain more rapidly and simply, objectively and precisely. However, these devices have noticeable drawbacks. For example, translucent structure and irregular surfaces of teeth lead to defects on measurement with these devices. Also between the results acquired by devices with different measurement principles may make inconsistencies. So, its obligatory to search for new methods for dental shade matching process. A computer-aided system device; digital camera has developed rapidly upon today. Currently, advances in image processing and computing have resulted in the extensive use of digital cameras for color imaging. This procedure has a much cheaper process than the use of traditional contact-type color measurement devices. Digital cameras can be taken by the place of contact-type instruments for shade selection and overcome their disadvantages. Images taken from teeth show morphology and color texture of teeth. In last decades, a new method was recommended to compare the color of shade tabs taken by a digital camera using color features. This method showed that visual and computer-aided shade matching systems should be used as concatenated. Recently using methods of feature extraction techniques are based on shape description and not used color information. However, color is mostly experienced as an essential property in depicting and extracting features from objects in the world around us. When local feature descriptors with color information are extended by concatenating color descriptor with the shape descriptor, that descriptor will be effective on visual object recognition and classification task. Therefore, the color descriptor is to be used in combination with a shape descriptor it does not need to contain any spatial information, which leads us to use local histograms. This local color histogram method is remain reliable under variation of photometric changes, geometrical changes and variation of image quality. So, coloring local feature extraction methods are used to extract features, and also the Scale Invariant Feature Transform (SIFT) descriptor used to for shape description in the proposed method. After the combination of these descriptors, the state-of-art descriptor named by Color-SIFT will be used in this study. Finally, the image feature vectors obtained from quantization algorithm are fed to classifiers such as Nearest Neighbor (KNN), Naive Bayes or Support Vector Machines (SVM) to determine label(s) of the visual object category or matching. In this study, SVM are used as classifiers for color determination and shade matching. Finally, experimental results of this method will be compared with other recent studies. It is concluded from the study that the proposed method is remarkable development on computer aided tooth shade determination system.Keywords: classifiers, color determination, computer-aided system, tooth shade matching, feature extraction
Procedia PDF Downloads 448