Search results for: partial least squares regression

Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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There are several methods for determination of the lipophilicity of biologically active compounds, however chromatography has been shown as a very suitable method for this purpose. Chromatographic (C18-RP-HPLC) analysis of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives was carried out. The obtained retention indices (logk, methanol (90%) / water (10%)) were correlated with calculated physicochemical and lipophilicity descriptors. The QSRR analysis was carried out applying principal component regression (PCR) and partial least squares regression (PLS). The PCR and PLS model were selected on the basis of the highest variance and the lowest root mean square error of cross-validation. The obtained PCR and PLS model successfully correlate the calculated molecular descriptors with logk parameter indicating the significance of the lipophilicity of compounds in chromatographic process. On the basis of the obtained results it can be concluded that the obtained logk parameters of the analyzed androstane derivatives can be considered as their chromatographic lipophilicity. These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1105.

Keywords: androstane derivatives, chromatography, molecular structure, principal component regression, partial least squares regression

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Authors: Bothinah Altaf, Gary Montague, Elaine B. Martin

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This study involves the modeling and monitoring of an ammonia synthesis fixed-bed reactor using partial least squares (PLS) and its variants. The process exhibits complex dynamic behavior due to the presence of heat recycling and feed quench. One limitation of static PLS model in this situation is that it does not take account of the process dynamics and hence dynamic PLS was used. Although it showed, superior performance to static PLS in terms of prediction, the monitoring scheme was inappropriate hence adaptive PLS was considered. A limitation of adaptive PLS is that non-conforming observations also contribute to the model, therefore, a new adaptive approach was developed, robust adaptive dynamic PLS. This approach updates a dynamic PLS model and is robust to non-representative data. The developed methodology showed a clear improvement over existing approaches in terms of the modeling of the reactor and the detection of faults.

Keywords: ammonia synthesis fixed-bed reactor, dynamic partial least squares modeling, recursive partial least squares, robust modeling

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Authors: M. Bodner, M. Scampicchio

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Fourier Transform Infrared (FT-IR) spectroscopy coupled with chemometrics was used to distinguish between butter samples and non-butter samples. Further, quantification of the content of margarine in adulterated butter samples was investigated. Fingerprinting region (1400-800 cm^–1) was used to develop unsupervised pattern recognition (Principal Component Analysis, PCA), supervised modeling (Soft Independent Modelling by Class Analogy, SIMCA), classification (Partial Least Squares Discriminant Analysis, PLS-DA) and regression (Partial Least Squares Regression, PLS-R) models. PCA of the fingerprinting region shows a clustering of the two sample types. All samples were classified in their rightful class by SIMCA approach; however, nine adulterated samples (between 1% and 30% w/w of margarine) were classified as belonging both at the butter class and at the non-butter one. In the two-class PLS-DA model’s (R² = 0.73, RMSEP, Root Mean Square Error of Prediction = 0.26% w/w) sensitivity was 71.4% and Positive Predictive Value (PPV) 100%. Its threshold was calculated at 7% w/w of margarine in adulterated butter samples. Finally, PLS-R model (R² = 0.84, RMSEP = 16.54%) was developed. PLS-DA was a suitable classification tool and PLS-R a proper quantification approach. Results demonstrate that FT-IR spectroscopy combined with PLS-R can be used as a rapid, simple and safe method to identify pure butter samples from adulterated ones and to determine the grade of adulteration of margarine in butter samples.

Keywords: adulterated butter, margarine, PCA, PLS-DA, PLS-R, SIMCA

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Authors: Mohammed Abdullah Alshahrani

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The research focuses on investigating the use of partial least squares (PLS) methodology for addressing challenges associated with high-dimensional correlated data. Recent technological advancements have led to experiments producing data characterized by a large number of variables compared to observations, with substantial inter-variable correlations. Such data patterns are common in chemometrics, where near-infrared (NIR) spectrometer calibrations record chemical absorbance levels across hundreds of wavelengths, and in genomics, where thousands of genomic regions' copy number alterations (CNA) are recorded from cancer patients. PLS serves as a widely used method for analyzing high-dimensional data, functioning as a regression tool in chemometrics and a classification method in genomics. It handles data complexity by creating latent variables (components) from original variables. However, applying PLS can present challenges. The study investigates key areas to address these challenges, including unifying interpretations across three main PLS algorithms and exploring unusual negative shrinkage factors encountered during model fitting. The research presents an alternative approach to addressing the interpretation challenge of predictor weights associated with PLS. Sparse estimation of predictor weights is employed using a penalty function combining a lasso penalty for sparsity and a Cauchy distribution-based penalty to account for variable dependencies. The results demonstrate sparse and grouped weight estimates, aiding interpretation and prediction tasks in genomic data analysis. High-dimensional data scenarios, where predictors outnumber observations, are common in regression analysis applications. Ordinary least squares regression (OLS), the standard method, performs inadequately with high-dimensional and highly correlated data. Copy number alterations (CNA) in key genes have been linked to disease phenotypes, highlighting the importance of accurate classification of gene expression data in bioinformatics and biology using regularized methods like PLS for regression and classification.

Keywords: partial least square regression, genetics data, negative filter factors, high dimensional data, high correlated data

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Authors: H. Nouri, I. E. Achouri, A. Grimes, H. Ait Said, M. Aissou, Y. Zebboudj

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This paper aims to analysis the behaviour of DC corona discharge in wire-to-plate electrostatic precipitators (ESP). Current-voltage curves are particularly analysed. Experimental results show that discharge current is strongly affected by the applied voltage. The proposed method of current identification is to use the method of least squares. Least squares problems that of into two categories: linear or ordinary least squares and non-linear least squares, depending on whether or not the residuals are linear in all unknowns. The linear least-squares problem occurs in statistical regression analysis; it has a closed-form solution. A closed-form solution (or closed form expression) is any formula that can be evaluated in a finite number of standard operations. The non-linear problem has no closed-form solution and is usually solved by iterative.

Keywords: electrostatic precipitator, current-voltage characteristics, least squares method, electric field, magnetic field

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Authors: Hassan Manouzi

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We present in this paper a useful strategy to solve stochastic partial differential equations (SPDEs) involving stochastic coefficients. Using the Wick-product of higher order and the Wiener-Itˆo chaos expansion, the SPDEs is reformulated as a large system of deterministic partial differential equations. To reduce the computational complexity of this system, we shall use a decomposition-coordination method. To obtain the chaos coefficients in the corresponding deterministic equations, we use a least square formulation. Once this approximation is performed, the statistics of the numerical solution can be easily evaluated.

Keywords: least squares, wick product, SPDEs, finite element, wiener chaos expansion, gradient method

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Authors: Esra Polat

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Partial Least Squares Discriminant Analysis (PLSDA) is a statistical method for classification and consists a classical Partial Least Squares Regression (PLSR) in which the dependent variable is a categorical one expressing the class membership of each observation. PLSDA can be applied in many cases when classical discriminant analysis cannot be applied. For example, when the number of observations is low and when the number of independent variables is high. When there are missing values, PLSDA can be applied on the data that is available. Finally, it is adapted when multicollinearity between independent variables is high. The aim of this study is to determine the economic and/or demographic indicators, which are effective in grouping the 28 European Union (EU) member countries and 7 candidate countries (including potential candidates Bosnia and Herzegovina (BiH) and Kosova) by using the data set obtained from database of the World Bank for 2014. Leaving the political issues aside, the analysis is only concerned with the economic and demographic variables that have the potential influence on country’s eligibility for EU entrance. Hence, in this study, both the performance of PLSDA method in classifying the countries correctly to their pre-defined groups (candidate or member) and the differences between the EU countries and candidate countries in terms of these indicators are analyzed. As a result of the PLSDA, the value of percentage correctness of 100 % indicates that overall of the 35 countries is classified correctly. Moreover, the most important variables that determine the statuses of member and candidate countries in terms of economic indicators are identified as 'external balance on goods and services (% GDP)', 'gross domestic savings (% GDP)' and 'gross national expenditure (% GDP)' that means for the 2014 economical structure of countries is the most important determinant of EU membership. Subsequently, the model validated to prove the predictive ability by using the data set for 2015. For prediction sample, %97,14 of the countries are correctly classified. An interesting result is obtained for only BiH, which is still a potential candidate for EU, predicted as a member of EU by using the indicators data set for 2015 as a prediction sample. Although BiH has made a significant transformation from a war-torn country to a semi-functional state, ethnic tensions, nationalistic rhetoric and political disagreements are still evident, which inhibit Bosnian progress towards the EU.

Keywords: classification, demographic indicators, economic indicators, European Union, partial least squares discriminant analysis

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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

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Authors: Younis R. Elhaddad, Mohamed A. Alshaari

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Since 2700 B.C the problem of constructing magic squares attracts many researchers. Magic squares one of most difficult challenges for mathematicians. In this work, we describe how to construct and enumerate Pan- magic squares using genetic algorithm, using new chromosome encoding technique. The results were promising within reasonable time.

Keywords: genetic algorithm, magic square, pan-magic square, computational intelligence

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Authors: Shaomei Li, Yawen Wang, Chao Gao

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To improve tracking drift which often occurs in adaptive tracking, an algorithm based on the fusion of tracking and detection is proposed in this paper. Firstly, object tracking is posed as a binary classification problem and is modeled by partial least squares (PLS) analysis. Secondly, tracking object frame by frame via particle filtering. Thirdly, validating the tracking reliability based on both positive and negative models matching. Finally, relocating the object based on SIFT features matching and voting when drift occurs. Object appearance model is updated at the same time. The algorithm cannot only sense tracking drift but also relocate the object whenever needed. Experimental results demonstrate that this algorithm outperforms state-of-the-art algorithms on many challenging sequences.

Keywords: object tracking, tracking drift, partial least squares analysis, positive and negative models matching

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Authors: L. J. de Bessa Neto, V. S. Filho, J. V. Ferreira Nunes, G. C. Bergamo

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There are many situations in which human activities have significant effects on the environment. Damage to the ozone layer is one of them. The objective of this work is to use the Least Squares Method, considering the linear, exponential, logarithmic, power and polynomial models of the second degree, to analyze through the coefficient of determination (R²), which model best fits the behavior of the chlorodifluoromethane (HCFC-142b) in parts per trillion between 1992 and 2018, as well as estimates of future concentrations between 5 and 10 periods, i.e. the concentration of this pollutant in the years 2023 and 2028 in each of the adjustments. A total of 809 observations of the concentration of HCFC-142b in one of the monitoring stations of gases precursors of the deterioration of the ozone layer during the period of time studied were selected and, using these data, the statistical software Excel was used for make the scatter plots of each of the adjustment models. With the development of the present study, it was observed that the logarithmic fit was the model that best fit the data set, since besides having a significant R² its adjusted curve was compatible with the natural trend curve of the phenomenon.

Keywords: chlorodifluoromethane (HCFC-142b), ozone, least squares method, regression models

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Authors: Sayed Kifayat Shah, Tang Zhongjun, Mohammad Ahmad, Sohaib Mostafa

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This article investigates consumer’s intention to shift to 5G in the light of disruptive technology innovation. To switch from 4G (Existing) technology to 5G (Disruptive) technology requires not just economic benefits and costs but involves other values too, which aren't yet experienced in the framework of technology innovation. This study extended the valued adaptation (VAM) model by proposing the sustainability values (SVs) construct. The model was examined on data from 361 Chinese consumers using the partial least squares-based structural equation modelling (PLS-SEM) technique. The outcomes prove the significant correlation of sustainability values (SVs) which influences consumer’s switching intentions toward 5G disruptive technology. The findings of this research will be helpful to telecoms firms in developing consumer retention strategies. Some limitations and the importance of the research for scholars and managers are also discussed.

Keywords: value adaptation model (VAM), sustainability values (SVs), disruptive 5G technology, switching intentions (SI), partial least squares-based structural equation modelling (PLS-SEM)

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Authors: Chien-Jen Liu, Shu Ching Yang

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Using the technology acceptance model (TAM), this study examined the external variables of technological complexity (TC) to acquire a better understanding of the factors that influence the acceptance of computer application courses by learners at Active Aging Universities. After the learners in this study had completed a 27-hour Facebook course, 44 learners responded to a modified TAM survey. Data were collected to examine the path relationships among the variables that influence the acceptance of Facebook-mediated community learning. The partial least squares (PLS) method was used to test the measurement and the structural model. The study results demonstrated that attitudes toward Facebook use directly influence behavioral intentions (BI) with respect to Facebook use, evincing a high prediction rate of 58.3%. In addition to the perceived usefulness (PU) and perceived ease of use (PEOU) measures that are proposed in the TAM, other external variables, such as TC, also indirectly influence BI. These four variables can explain 88% of the variance in BI and demonstrate a high level of predictive ability. Finally, limitations of this investigation and implications for further research are discussed.

Keywords: technology acceptance model (TAM), technological complexity, partial least squares (PLS), perceived usefulness

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Authors: Alam Ali, Ashok Kumar Pathak

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Path analysis is a statistical technique used to evaluate the direct and indirect effects of variables in path models. One or more structural regression equations are used to estimate a series of parameters in path models to find the better fit of data. However, sometimes the assumptions of classical regression models, such as ordinary least squares (OLS), are violated by the nature of the data, resulting in insignificant direct and indirect effects of exogenous variables. This article aims to explore the effectiveness of a copula-based regression approach as an alternative to classical regression, specifically when variables are linked through an elliptical copula.

Keywords: path analysis, copula-based regression models, direct and indirect effects, k-fold cross validation technique

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Authors: Jude Opara, Esemokumo Perewarebo Akpos

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This paper is on non-parametric linear regression over its parametric counterparts with large sample size. Data set on anthropometric measurement of primary school pupils was taken for the analysis. The study used 50 randomly selected pupils for the study. The set of data was subjected to normality test, and it was discovered that the residuals are not normally distributed (i.e. they do not follow a Gaussian distribution) for the commonly used least squares regression method for fitting an equation into a set of (x,y)-data points using the Anderson-Darling technique. The algorithms for the nonparametric Theil’s regression are stated in this paper as well as its parametric OLS counterpart. The use of a programming language software known as “R Development” was used in this paper. From the analysis, the result showed that there exists a significant relationship between the response and the explanatory variable for both the parametric and non-parametric regression. To know the efficiency of one method over the other, the Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC) are used, and it is discovered that the nonparametric regression performs better than its parametric regression counterparts due to their lower values in both the AIC and BIC. The study however recommends that future researchers should study a similar work by examining the presence of outliers in the data set, and probably expunge it if detected and re-analyze to compare results.

Keywords: Theil’s regression, Bayesian information criterion, Akaike information criterion, OLS

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Authors: O. Poleshchuk, E. Komarov

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This paper presents a regression model for interval type-2 fuzzy sets based on the least squares estimation technique. Unknown coefficients are assumed to be triangular fuzzy numbers. The basic idea is to determine aggregation intervals for type-1 fuzzy sets, membership functions of whose are low membership function and upper membership function of interval type-2 fuzzy set. These aggregation intervals were called weighted intervals. Low and upper membership functions of input and output interval type-2 fuzzy sets for developed regression models are considered as piecewise linear functions.

Keywords: interval type-2 fuzzy sets, fuzzy regression, weighted interval

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Authors: Alam Ali, Ashok Kumar Pathak

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Path analysis is a statistical technique used to evaluate the strength of the direct and indirect effects of variables. One or more structural regression equations are used to estimate a series of parameters in order to find the better fit of data. Sometimes, exogenous variables do not show a significant strength of their direct and indirect effect when the assumption of classical regression (ordinary least squares (OLS)) are violated by the nature of the data. The main motive of this article is to investigate the efficacy of the copula-based regression approach over the classical regression approach and calculate the direct and indirect effects of variables when data violates the OLS assumption and variables are linked through an elliptical copula. We perform this study using a well-organized numerical scheme. Finally, a real data application is also presented to demonstrate the performance of the superiority of the copula approach.

Keywords: path analysis, copula-based regression models, direct and indirect effects, k-fold cross validation technique

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Authors: Norazah Mohd Suki, Norbayah Mohd Suki

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This research aims to examine the influence of mediating effect of corporate social responsibility on the relationship between consumer awareness of green marketing and purchase intentions in the retail setting. Data from 200 valid questionnaires was analyzed using the partial least squares (PLS) approach for the analysis of structural equation models with SmartPLS computer program version 2.0 as research data does not necessarily have a multivariate normal distribution and is less sensitive to sample size than other covariance approaches. PLS results revealed that corporate social responsibility partially mediated the link between consumer awareness of green marketing and purchase intentions of the product in the retail setting. Marketing managers should allocate a sufficient portion of their budget to appropriate corporate social responsibility activities by engaging in voluntary programs for positive return on investment leading to increased business profitability and long run business sustainability. The outcomes of the mediating effects of corporate social responsibility add a new impetus to the growing literature and preceding discoveries on consumer green marketing awareness, which is inadequately researched in the Malaysian setting. Direction for future research is also presented.

Keywords: green marketing awareness, social responsibility, partial least squares, purchase intention

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Authors: Goksel Ezgi Guzey, Bihrat Onoz

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The scarcity of streamflow gauging stations and the increasing effects of global warming cause designing water management systems to be very difficult. This study is a significant contribution to assessing regional regression models for estimating streamflow. In this study, simulated meteorological data was related to the observed streamflow data from 1971 to 2020 for 33 stream gauging stations of the Euphrates-Tigris Basin. Ordinary least squares regression was used to predict flow for 2020-2100 with the simulated meteorological data. CORDEX- EURO and CORDEX-MENA domains were used with 0.11 and 0.22 grids, respectively, to estimate climate conditions under certain climate scenarios. Twelve meteorological variables simulated by two regional climate models, RCA4 and RegCM4, were used as independent variables in the ordinary least squares regression, where the observed streamflow was the dependent variable. The variability of streamflow was then calculated with 5-6 meteorological variables and watershed characteristics such as area and height prior to the application. Of the regression analysis of 31 stream gauging stations' data, the stations were subjected to a clustering analysis, which grouped the stations in two clusters in terms of their hydrometeorological properties. Two streamflow equations were found for the two clusters of stream gauging stations for every domain and every regional climate model, which increased the efficiency of streamflow estimation by a range of 10-15% for all the models. This study underlines the importance of homogeneity of a region in estimating streamflow not only in terms of the geographical location but also in terms of the meteorological characteristics of that region.

Keywords: hydrology, streamflow estimation, climate change, hydrologic modeling, HBV, hydropower

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Authors: Shokrya Saleh A. Alshqaq, Abdullah Ali H. Ahmadini

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The Schwarz information criterion (SIC) is a popular tool for selecting the best variables in regression datasets. However, SIC is defined using an unbounded estimator, namely, the least-squares (LS), which is highly sensitive to outlying observations, especially bad leverage points. A method for robust variable selection based on SIC for linear regression models is thus needed. This study investigates the robustness properties of SIC by deriving its influence function and proposes a robust SIC based on the MM-estimation scale. The aim of this study is to produce a criterion that can effectively select accurate models in the presence of vertical outliers and high leverage points. The advantages of the proposed robust SIC is demonstrated through a simulation study and an analysis of a real dataset.

Keywords: influence function, robust variable selection, robust regression, Schwarz information criterion

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Authors: Asma Mehan

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Under the thrust of technological changes, population growth and vehicular traffic, Iranian historical squares have lost their significance and they are no longer the main social nodes of the society. This research focuses on how historical public squares can inspire designers to enhance social interactions among citizens in Iranian urban context. Moreover, the recent master plan of Tehran demonstrates the lack of public spaces designed for the purpose of people’s social gatherings. For filling this gap, first the current situation of 7 selected primary historical public squares in Tehran including Sabze Meydan, Arg, Topkhaneh, Baherstan, Mokhber-al-dole, Rah Ahan and Hassan Abad have been compared. Later, the influencing elements on social interactions of the public squares such as subjective factors (human relationships and memories) and objective factors (natural and built environment) have been investigated. As a conclusion, some strategies are proposed for improving social interactions in historical public squares like; holding cultural, national, athletic and religious events, defining different and new functions in public squares’ surrounding, increasing pedestrian routs, reviving the collective memory, demonstrating the historical importance of square, eliminating visual obstacles across the square, organization the natural elements of the square, appropriate pavement for social activities. Finally, it is argued that the combination of all influencing factors which are: human interactions, natural elements and built environment criteria will lead to enhance the historical public squares’ potential for social interaction.

Keywords: historical square, Iranian public square, social interaction, Tehran

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Authors: Mahdad M’hamed, Belaidi Idir

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This paper develops a meshless approach, called Element Free Galerkin (EFG) method, which is based on the weak form Moving Least Squares (MLS) of the partial differential governing equations and employs the interpolation to construct the meshless shape functions. The variation weak form is used in the EFG where the trial and test functions are approximated bye the MLS approximation. Since the shape functions constructed by this discretization have the weight function property based on the randomly distributed points, the essential boundary conditions can be implemented easily. The local weak form of the partial differential governing equations is obtained by the weighted residual method within the simple local quadrature domain. The spline function with high continuity is used as the weight function. The presently developed EFG method is a truly meshless method, as it does not require the mesh, either for the construction of the shape functions, or for the integration of the local weak form. Several numerical examples of two-dimensional static structural analysis are presented to illustrate the performance of the present EFG method. They show that the EFG method is highly efficient for the implementation and highly accurate for the computation. The present method is used to analyze the static deflection of beams and plate hole

Keywords: numerical computation, element-free Galerkin (EFG), moving least squares (MLS), meshless methods

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Authors: Rajeshwar Singh

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The presence of multicollinearity is common in handling with several explanatory variables simultaneously due to exhibiting a linear relationship among them. A great problem arises in understanding the impact of explanatory variables on the dependent variable. Thus, the method of least squares estimation gives inexact estimates. In this case, it is advised to detect its presence first before proceeding further. Using the ridge regression degree of its occurrence is reduced but principal components regression gives good estimates in this situation. This paper discusses well-known techniques of the ridge and principal components regressions and applies to get the estimates of coefficients by both techniques. In addition to it, this paper also discusses the conflicting claim on the discovery of the method of ridge regression based on available documents.

Keywords: conflicting claim on credit of discovery of ridge regression, multicollinearity, principal components and ridge regressions, variance inflation factor

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Authors: E. Tchandao Mangamana, V. Cariou, E. Vigneau, R. Glele Kakai, E. M. Qannari

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A new definition of a latent variable associated with a dataset makes it possible to propose variants of the PLS2 regression and the multi-block PLS (MB-PLS). We shall refer to these variants as Rd-PLS regression and Rd-MB-PLS respectively because they are inspired by both Redundancy analysis and PLS regression. Usually, a latent variable t associated with a dataset Z is defined as a linear combination of the variables of Z with the constraint that the length of the loading weights vector equals 1. Formally, t=Zw with ‖w‖=1. Denoting by Z' the transpose of Z, we define herein, a latent variable by t=ZZ’q with the constraint that the auxiliary variable q has a norm equal to 1. This new definition of a latent variable entails that, as previously, t is a linear combination of the variables in Z and, in addition, the loading vector w=Z’q is constrained to be a linear combination of the rows of Z. More importantly, t could be interpreted as a kind of projection of the auxiliary variable q onto the space generated by the variables in Z, since it is collinear to the first PLS1 component of q onto Z. Consider the situation in which we aim to predict a dataset Y from another dataset X. These two datasets relate to the same individuals and are assumed to be centered. Let us consider a latent variable u=YY’q to which we associate the variable t= XX’YY’q. Rd-PLS consists in seeking q (and therefore u and t) so that the covariance between t and u is maximum. The solution to this problem is straightforward and consists in setting q to the eigenvector of YY’XX’YY’ associated with the largest eigenvalue. For the determination of higher order components, we deflate X and Y with respect to the latent variable t. Extending Rd-PLS to the context of multi-block data is relatively easy. Starting from a latent variable u=YY’q, we consider its ‘projection’ on the space generated by the variables of each block Xk (k=1, ..., K) namely, tk= XkXk'YY’q. Thereafter, Rd-MB-PLS seeks q in order to maximize the average of the covariances of u with tk (k=1, ..., K). The solution to this problem is given by q, eigenvector of YY’XX’YY’, where X is the dataset obtained by horizontally merging datasets Xk (k=1, ..., K). For the determination of latent variables of order higher than 1, we use a deflation of Y and Xk with respect to the variable t= XX’YY’q. In the same vein, extending Rd-MB-PLS to the path modeling setting is straightforward. Methods are illustrated on the basis of case studies and performance of Rd-PLS and Rd-MB-PLS in terms of prediction is compared to that of PLS2 and MB-PLS.

Keywords: multiblock data analysis, partial least squares regression, path modeling, redundancy analysis

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Authors: Salihah Alghamdi, Surajit Ray

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Space-time data can be observed over irregularly shaped manifolds, which might have complex boundaries or interior gaps. Most of the existing methods do not consider the shape of the data, and as a result, it is difficult to model irregularly shaped data accommodating the complex domain. We used a method that can deal with space-time data that are distributed over non-planner shaped regions. The method is based on partial differential equations and finite element analysis. The model can be estimated using a penalized least squares approach with a regularization term that controls the over-fitting. The model is regularized using two roughness penalties, which consider the spatial and temporal regularities separately. The integrated square of the second derivative of the basis function is used as temporal penalty. While the spatial penalty consists of the integrated square of Laplace operator, which is integrated exclusively over the domain of interest that is determined using finite element technique. In this paper, we applied a spatio-temporal regression model with partial differential equations regularization (ST-PDE) approach to analyze a remote sensing data measuring the greenness of vegetation, measure by an index called enhanced vegetation index (EVI). The EVI data consist of measurements that take values between -1 and 1 reflecting the level of greenness of some region over a period of time. We applied (ST-PDE) approach to irregular shaped region of the EVI data. The approach efficiently accommodates the irregular shaped regions taking into account the complex boundaries rather than smoothing across the boundaries. Furthermore, the approach succeeds in capturing the temporal variation in the data.

Keywords: irregularly shaped domain, partial differential equations, finite element analysis, complex boundray

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Authors: Madhusudan Purohit, Stephen Philip, Bharathkumar Inturi

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In this paper we report the quantitative structure activity relationship of novel bis-triazole derivatives for predicting the activity profile. The full model encompassed a dataset of 46 Bis- triazoles. Tripos Sybyl X 2.0 program was used to conduct CoMSIA QSAR modeling. The Partial Least-Squares (PLS) analysis method was used to conduct statistical analysis and to derive a QSAR model based on the field values of CoMSIA descriptor. The compounds were divided into test and training set. The compounds were evaluated by various CoMSIA parameters to predict the best QSAR model. An optimum numbers of components were first determined separately by cross-validation regression for CoMSIA model, which were then applied in the final analysis. A series of parameters were used for the study and the best fit model was obtained using donor, partition coefficient and steric parameters. The CoMSIA models demonstrated good statistical results with regression coefficient (r2) and the cross-validated coefficient (q2) of 0.575 and 0.830 respectively. The standard error for the predicted model was 0.16322. In the CoMSIA model, the steric descriptors make a marginally larger contribution than the electrostatic descriptors. The finding that the steric descriptor is the largest contributor for the CoMSIA QSAR models is consistent with the observation that more than half of the binding site area is occupied by steric regions.

Keywords: 3D QSAR, CoMSIA, triazoles, novel heterocycles

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Authors: Lavinia B. Dulla

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The exploration study of the fuzzy regression approach attempts to present that fuzzy regression can be used as a possible alternative to classical regression. It likewise seeks to assess the differences and characteristics of simple linear regression and fuzzy regression using the width of prediction interval, mean absolute deviation, and variance of residuals. Based on the simple linear regression model, the fuzzy regression approach is worth considering as an alternative to simple linear regression when the sample size is between 10 and 20. As the sample size increases, the fuzzy regression approach is not applicable to use since the assumption regarding large sample size is already operating within the framework of simple linear regression. Nonetheless, it can be suggested for a practical alternative when decisions often have to be made on the basis of small data.

Keywords: fuzzy regression approach, minimum fuzziness criterion, interval regression, prediction interval

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Authors: Teoman Ozer, Ozlem Orhan

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This study deals with symmetry group properties and conservation laws of partial differential equations. We give a geometrical interpretation of notion of μ-prolongations of vector fields and of the related concept of μ-symmetry for partial differential equations. We show that these are in providing symmetry reduction of partial differential equations and systems and invariant solutions.

Keywords: λ-symmetry, μ-symmetry, classification, invariant solution

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Authors: Golayeh Yousefi, Mehdi Homaee, Ali Akbar Norouzi

Abstract:

Ongoing monitoring of soil contamination by heavy metals is critical for ecosystem stability and environmental protection, and food security. The conventional methods of determining these soil contaminants are time-consuming and costly. Spectroscopy in the visible near-infrared (VNIR) - short wave infrared (SWIR) region is a rapid, non-destructive, noninvasive, and cost-effective method for assessment of soil heavy metals concentration by studying the spectral properties of soil constituents. The aim of this study is to derive spectral bands and important ranges that are sensitive to heavy metals and can be used to estimate the concentration of these soil contaminants. In other words, the change in the spectral properties of spectrally active constituents of soil can lead to the accurate identification and estimation of the concentration of these compounds in soil. For this purpose, 325 soil samples were collected, and their spectral reflectance curves were evaluated at a range of 350-2500 nm. After spectral preprocessing operations, the partial least-squares regression (PLSR) model was fitted on spectral data to predict the concentration of Cu and Ni. Based on the results, the spectral range of Cu- sensitive spectra were 480, 580-610, 1370, 1425, 1850, 1920, 2145, and 2200 nm, and Ni-sensitive ranges were 543, 655, 761, 1003, 1271, 1415, 1903, 2199 nm. Finally, the results of this study indicated that the spectral data contains a lot of information that can be applied to identify the soil properties, such as the concentration of heavy metals, with more detail.

Keywords: heavy metals, spectroscopy, spectral bands, PLS regression

Procedia PDF Downloads 82

Authors: Fatemeh Torfi

Abstract:

Estimation of stochastic demand in physical distribution in general and efficient transport routs management in particular is emerging as a crucial factor in urban planning domain. It is particularly important in some municipalities such as Tehran where a sound demand management calls for a realistic analysis of the routing system. The methodology involved critically investigating a fuzzy least-squares linear regression approach (FLLRs) to estimate the stochastic demands in the vehicle routing problem (VRP) bearing in mind the customer's preferences order. A FLLR method is proposed in solving the VRP with stochastic demands. Approximate-distance fuzzy least-squares (ADFL) estimator ADFL estimator is applied to original data taken from a case study. The SSR values of the ADFL estimator and real demand are obtained and then compared to SSR values of the nominal demand and real demand. Empirical results showed that the proposed methods can be viable in solving problems under circumstances of having vague and imprecise performance ratings. The results further proved that application of the ADFL was realistic and efficient estimator to face the stochastic demand challenges in vehicle routing system management and solve relevant problems.

Keywords: fuzzy least-squares, stochastic, location, routing problems

Procedia PDF Downloads 433