PLS Method Research Articles

QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP MODELING FOR PREDICTION OF PYRIDINE SUBSTITUTED ANALOGUES WITH K-NEAREST NEIGHBOR STUDIES

A quantitative structure activity relationship study was performed on a series of imidazo[4,5-b]pyridine substituted compounds as angiotensin II receptor antagonists for establishing quantitative relationship between activity and their physicochemical properties. The best quantitative structure activity relationship model was generated with correlation coefficient of 0.8318, cross validated correlation coefficient of 0.7142 and r2 for external test set 0.7965. Molecular field analysis was used to construct the best 3D-QSAR model using PLS method, showing good correlative and predictive capabilities in terms of q2 = 0.7264 and pred_r2 = 0.8164. These results will be useful for the design of new antihypertensive molecules.

Faktor Penerimaan Media Sosial Instansi Pemerintah di Indonesia

The presence of social media has a huge impact on life today. Social media get a special place on internet usage in Indonesia. As much as 87.4% of internet usage in Indonesia is used by the community to access social media. Government agencies in Indonesia have slowly utilized social media as a means of communication with the community. The concern is that social media users in Indonesia are very large, but public participation on government social media accounts is still low. This study aims to find out the causes or factors that influence public participation on government social media accounts that have never been studied previously. The study is based on literature studies and empirical studies to find the factors that influence public participation on government social media accounts. This research proposed a research model with six variables that represent factors influencing public participation to participate with government social media. Furthermore, the relationship between variables will be validated using the Structural Equation Model (SEM) -PLS method. The object of this research is the community that has become a participant on the government's social media account.The results of this study state that five out of six variables have proven to influence community participation to participate with the social media of the government. Keywords: social media, government, participation

Concurrent probabilistic PLS regression model and its applications in process monitoring

The probabilistic PLS (PPLS) algorithm derives the latent variables by maximizing the likelihood of input scores and quality scores, but imposes no constraint on the input residuals and the quality residuals, which implies that residuals may contain large information. Motivated by the concurrent PLS method, this paper proposes a concurrent PPLS (CPPLS) method to perform further decomposition of these residuals, and then two more subspaces are obtained. In this method, the maximum-likelihood method along with the expectation-maximization (EM) algorithm are employed to develop the model, in which the variance of each variable explained by latent variables is introduced to determine the number of latent variables. Based on the CPPLS model, five monitoring statistics all based on Mahalanobis norm are constructed for the evaluation of five subspaces decomposed by CPPLS, respectively.

Explaining the impact of a customer-oriented strategy on the small and medium-sized enterprises’ (SMEs) global performance: Lessons from the Balanced Scorecard and the CUSTOR scale model

Abstract This research aimed to explain the impact of a customer-oriented strategy on the small and medium-sized enterprises’ (SMEs’) global performance. To do this, we proposed a modelling of this relation on the basis of the Balanced Scorecard and the CUSTOR scale model. A mixed methodology approach was used to validate our research model. A qualitative exploratory study was conducted among 25 SMEs Tunisian managers, which allowed us to develop and to study 25 verbatims by the content analysis method. Then, a PLS method was applied on data collected by a questionnaire from 137 managers of private SMEs of goods and service. Results showed that the financial axis of the global performance is affected by the customer intimacy and the continuous improvement of activity. The outcomes also reveal that the customer focus of global performance is affected by the customer intimacy, the customer retention and the business transparency. Moreover, the results reveal that the internal process axis of the global performance is only affected by the customer intimacy and the customer retention. These results also indicate that organizational learning is affected by customer retention, continuous improvement in activity and business transparency. In addition, our analyses highlighted a moderating effect of management’s commitment.

Improved kernel PLS combined with wavelength variable importance for near infrared spectral analysis

In this study, a new strategy called variable importance kernel PLS (VIKPLS) method is developed for near infrared spectral analysis. The wavelength variable importance is incorporated into KPLS by modifying the primary kernel matrix, and variables in the kernel matrix are given the different importance, which provides a feasible way to differentiate between the informative and uninformative variables. The importance of variables is determined by the frequency of variables appearing in the best performing sub-models based on the weighted bootstrap sampling. The performance of VIKPLS is investigated with three real near infrared(NIR) spectroscopic datasets. Examples are given specifically for modifying the linear kernel and Gaussian kernel. Compared with standard kernel PLS, the results show the proposed method can improve the training and prediction performance of KPLS by using variable importance kernel. VIKPLS could be considered as a general and promising mechanism to introduce extra information to improve the performance of KPLS.

A Behavioral Maturity Model to Establish Knowledge Management in an Organization

Modern organizations need intangible assets such as organizational knowledge and human resources to gain competitive advantage in the market. Organizations can provide opportunities for behavioral maturity of managers to establish knowledge management. This study tries to develop a behavioral maturity model for managements to examine effectiveness of knowledge management. The study is conducted in Iran Insurance Company as an empirical case study. Twenty academic and organizational experts are selected for the study. Employees and managers of Iran Insurance Company are used to measure and test conceptual model (behavioral maturity of managers to establish knowledge management). Both interview and questionnaire tools are used to collect data. Fuzzy AHP and PLS methods are used to analyze the collected data. Fuzzy AHP results show that transformational leadership, human and social skills, knowledge orientation, emotional intelligence, trustful climate are identified as highly effective priorities.

Weighted partial least squares based on the error and variance of the recovery rate in calibration set

The quantitative analysis is very difficult for the emission-excitation fluorescence spectroscopy of multi-component mixtures whose fluorescence peaks are serious overlapping. As an effective method for the quantitative analysis, partial least squares can extract the latent variables from both the independent variables and the dependent variables, so it can model for multiple correlations between variables. However, there are some factors that usually affect the prediction results of partial least squares, such as the noise, the distribution and amount of the samples in calibration set etc. This work focuses on the problems in the calibration set that are mentioned above. Firstly, the outliers in the calibration set are removed by leave-one-out cross-validation. Then, according to two different prediction requirements, the EWPLS method and the VWPLS method are proposed. The independent variables and dependent variables are weighted in the EWPLS method by the maximum error of the recovery rate and weighted in the VWPLS method by the maximum variance of the recovery rate. Three organic matters with serious overlapping excitation-emission fluorescence spectroscopy are selected for the experiments. The step adjustment parameter, the iteration number and the sample amount in the calibration set are discussed. The results show the EWPLS method and the VWPLS method are superior to the PLS method especially for the case of small samples in the calibration set.

Environmental values and customer-perceived value in industrial supplier relationships

This study addresses a gap in the research on supply channel management by integrating environmental values and value creation in the context of buyer-supplier relationships. This study has two objectives: (i) to explore the environmental values structure of industrial customers, and (ii) to test the effect of environmental values on overall value perceptions. The effect of customer's environmental values on the supplier's environmental image and customer-perceived value is tested with structural equation modeling using the PLS method. The empirical analysis is based on a global sample of industrial companies that have a high impact on the environment (n = 121). Key findings of this study are that (i) customer environmental values consist of three domains: corporate stance, operational awareness and environmental competence; (ii) environmental values of the customer have an effect on supplier assessment in a competitive market; and (iii) industrial suppliers should contribute to customers' overall value expectations by building an image that is based on environmental competitiveness.

Degradation of mixture of three pharmaceuticals by photocatalytic ozonation in the presence of TiO2/montmorillonite nanocomposite: Simultaneous determination and intermediates identification

This study addressed the simultaneous degradation of mixture of three pharmaceuticals including metronidazole (MET), ciprofloxacin (CIP) and acetaminophen (APAP) through the photocatalytic ozonation system. TiO2 nanoparticles were immobilized onto montmorillonite (MMT) support irradiated by UVA light in the presence of ozone. The samples were characterized by XRF, SEM, TEM, PL and N2 adsorption–desorption analysis. A rapid and sensitive chemometrics technique was then developed for the simultaneous determination of the three pharmaceuticals in their mixtures during the photocatalytic ozonation process. A UV–vis spectrophotometer was used for recording the absorption of the pharmaceuticals. The concentration of these pharmaceuticals was successfully determined using a PLS method, despite the severe overlap of their spectra. A central composite design (CCD) was utilized to analyze, model and optimize the effect of each operational parameter on multiple responses including MET degradation (Y1), CIP degradation (Y2) and APAP degradation (Y3). A multi response optimization approach based on a global desirability function (DF) of the factors was employed to simultaneously maximize the response factors. 25mgL−1 MET, 5mgL−1 CIP, 5mgL−1 APAP, 10Lh−1 ozone flow rate and a 15min of reaction time were found to be the ideal conditions at which the degradation of these pharmaceuticals could be simultaneously maximized (Y1=64.60%, Y2=80.58% and Y3=50.12%). Finally, the intermediate by–products of the drugs formed in the degradation process were identified using the GC–MS technique.

Vis-NIR spectroscopy with moving-window PLS method applied to rapid analysis of whole blood viscosity.

A rapid analytical method of human whole blood viscosity with low, medium, and high shear rates [WBV(L), WBV(M), and WBV(H), respectively] was developed using visible and near-infrared (Vis-NIR) spectroscopy combined with a moving-window partial least squares (MW-PLS) method. Two groups of peripheral blood samples were collected for modeling and validation. Separate analytical models were established for male and female groups to avoid interference in different gender groups and improve the homogeneity and prediction accuracy. Modeling was performed for multiple divisions of calibration and prediction sets to avoid over-fitting and achieve parameter stability. The joint analysis models for three indicators were selected through comprehensive evaluation of MW-PLS. The selected joint analysis models were 812-1278nm for males and 670-1146nm for females. The root-mean-square errors (SEP) and the correlation coefficients of prediction (RP) for all validation samples were 0.54mPa•s and 0.91 for WBV(L), 0.25mPa•s and 0.92 for WBV(M), and 0.22mPa•s and 0.90 for WBV(H). Results indicated high prediction accuracy, with prediction values similar to the clinically measured values. Overall, the findings confirmed the feasibility of whole blood viscosity quantification based on Vis-NIR spectroscopy with MW-PLS. The proposed rapid and simple technique is a promising tool for surveillance, control, and treatment of cardio-cerebrovascular diseases in large populations. Graphical Abstract The caption/legend of the online abstract figure: The selected wavebands and the prediction effects for the three indicators of whole blood viscosity.

ХЕМОМЕТРИЧЕСКИЙ МЕТОД ПЛС В ОБРАБОТКЕ ТИТРИМЕТРИЧЕСКИХ ДАННЫХ ПРИ ОПРЕДЕЛЕНИИ ЛИЗИНА И АРГИНИНА В СМЕШАННЫХ РАСТВОРАХ

ХЕМОМЕТРИЧЕСКИЙ МЕТОД ПЛС В ОБРАБОТКЕ ТИТРИМЕТРИЧЕСКИХ ДАННЫХ ПРИ ОПРЕДЕЛЕНИИ ЛИЗИНА И АРГИНИНА В СМЕШАННЫХ РАСТВОРАХ

Does valproate therapy in epileptic patients contribute to changing atherosclerosis risk factors? The role of lipids and free fatty acids.

We aimed to demonstrate the relationship between the valproate (VPA) treatment versus lipid and serum free fatty acids (FFAs) profiles to be the potential atherosclerosis risk factor in epileptic patients. Fasting blood samples were taken from 21 adult VPA-treated patients and 21 controls. The profiles of lipids, FFAs, clinical parameters and body mass index (BMI) were evaluated. No significant differences between the study group and controls were found for any of the studied parameters. However, significant differences in the total cholesterol (CHOL), low-density-lipoprotein cholesterol (LDL), triglycerides, the CHOL/HDL (high-density-lipoprotein cholesterol) ratio, and Atherogenic Index of Plasma were observed for overweight patients when compared to those of normal weight. Patients with uncontrolled epilepsy tended to have significantly lower palmitic acid level than seizure-free patients. Oleic acid was found to be positively correlated with VPA concentration for patients with uncontrolled epilepsy, and with the dose corrected VPA concentration for all the patients. The acid was however negatively correlated with stearic acid for both the controls and the patients with uncontrolled epilepsy. PLS method revealed CHOL, LDL, triglycerides and myristic acid to be positively interrelated for the whole group under the study, whereas these parameters were found to be negatively correlated with VPA concentration, and positively with BMI. Furthermore, high sensitivity C-reactive protein was found to be negatively correlated with palmitic acid levels. Overweight VPA-treated patients are exposed to higher risk of atherosclerosis. Alterations in FFAs are likely to depend on seizures control, and on VPA levels.

An approach to the simultaneous quantitative analysis of metabolites in table wines by 1H NMR self-constructed three-dimensional spectra

Wine consists of several hundred components with different concentrations, including water, ethanol, glycerol, organic acids and sugars. Accurate quantification of target compounds in such complex samples is a difficult task based on conventional 1H NMR spectra due to some challenges. In this paper, the three-dimensional spectrum was constructed firstly by simply repeating 1H NMR spectrum itself so as to extract the features of target compounds by Tchebichef moment method. A proof-of-concept model system, the determination of five metabolites in wines was utilized to evaluate the performance of the proposed strategy. The results indicate that the proposed approach can provide accurate and reliable concentration predictions, probably the best results ever achieved using PLS and interval-PLS methods. Our novel strategy has not only good performance but also does not require laborious multi-step and subjective pretreatments. Therefore, it is expected that the proposed method could extend the application of conventional 1H NMR.

The Effect of Authentic Leadership on Organizational Effectiveness: The Mediating Effects of Self-Efficacy

Background/Objectives: This study was aimed to identify influential factors on organizational commitment, job satisfaction, and organizational citizenship behavior as an organizational effectiveness of authentic leadership. Methods/ Statistical Analysis: Smart PLS 2.0 was used to verify the model of this study. As PLS had relatively less strict requirements for sample size and residual distribution and its relationship between measurement item and construct could be used to analyze the model, formative indicator, Smart PLS was used. To that end, the PLS method was used since this study is an exploratory study. Findings: Most of the leadership related precedent studies have focused on the role of a leader who leads an organization. This study inquired into the preceding research on authentic leadership and carried out an empirical analysis with the workers in the Korea industry. As a result of the analysis, it was found that authentic leadership had positive impacts on organizational commitment and organizational citizenship behavior, organizational commitment and job satisfaction had positive impacts on organizational citizenship behavior. Application/Improvements: In this study, empirical data were used services enterprise. The findings are expected to be applied to making decisions and developing education programs, which are related to leadership in the field.

A Study on the Factors that Affect the Enterpreneurial Intention of Pre-Entrepreneurs: Focusing on the Moderating Effect of Self-Efficacy

Background/Objectives: The present study performed a positive analysis on the factors affecting entrepreneurial intention with a focus on the moderating effect of self-efficacy by pre-entrepreneurs including university students and nascent entrepreneurs. Methods/Statistical Analysis: The present used Smart PLS 2.0 to verify the selected model. PLS analysis requires verification of measurement questions and constructs. Moreover the PLS method was used a suitable manner in the early stage of development of a theory that has not been verified. It is because this study has the strong nature of an exploratory study. Findings: As a study on the influence on the entrepreneurial intention of pre-entrepreneurs, the present study positively analyzed the relationship between locus of control educational factors and organizational factors, and the mediating role of self-efficacy, by using self-efficacy as a moderating variable. As a result of hypothesis verification, hypothesis 1, which claims that locus of control positively affects entrepreneurial intention, is adopted, along with hypotheses 2 and 3 which claim that educational and organizational factors positively affect entrepreneurial intention. However, the analysis of the moderating effect of self-efficacy against each factor revealed no such effect, so hypotheses was rejected. Application/Improvements: In this study, it is expected to systematically develop and apply programs for entrepreneurial candidates in terms of start-up by looking at the underlying reasons for university students to fail o the start-up.

Peran Wanita pada Industri Kecil Kerupuk Kemplang Di Kabupaten Ogan Ilir

One of the active roles of women is being able to assist the rural economy development starting from their family. Fish cracker is a small-scaled household industry that creates jobs and involves women who were previously just housewives in Ogan Ilir. To view and enhance the role of women, this study was conducted to analyze the role of the women in the fish cracker industry in Ogan Ilir and analyze the influence of the female characters on the business performance of this industry. As many as 30 women working in the cracker industry were selected as the samples. The analytical tool of PLS method was used to analyze the influence of the characters and to calculate the contribution of the role of the women using the proportion analysis. Revenues generated by the women from the fish cracker industry reached 38,46% indicating that they have a role in increasing their family income. PLS analysis results indicate that the individual character and psychological character have a positive impact on the business performance for the industry, increasing the revenues in the fish cracker business. The involvement of women in this industry can increase household incomes; furthermore, increased revenues can be generated by improving the quality of individuals through the related role of women. Keywords: role of women, fish cracker industry, revenue analysis, influence of character, PLS

Use of Spectral Character to Evaluate Soil Organic Matter

Core Ideas Reflectance spectroscopy was used to characterize soil properties. Continuum‐removed processing was utilized to achieve absorbed peaks and absorbed characters. Multiple liner regression and PLS methods were also applied and compared for assessment. Variable importance in projection was used for evaluation. To estimate soil organic matter (SOM) and evaluate the performance of a SOM prediction model with two different soil particle sizes (sieved soil and nonsieved soil), multivariate statistical analysis is applied to construct an SOM model with absorption peak parameters derived from the continuum‐removed (CR) method. In this study, 107 samples from Exp. 1 were randomly categorized into 86 samples as a calibration set and 21 samples as a validation set to construct the SOM models. The second field experiment, which included 47 samples, was also implemented to validate the spectral absorption peak parameters of SOM. The results indicated that the SOM models based on the nonsieved soil (R2 > 0.692; RMSE < 6.018) had better performance than the sieved soil (R2 < 0.627; RMSE > 6.732). The most accurate SOM model was based on the multiple liner regression (MLR) method. The SOM models constructed with the partial least squares regression (PLSR) method were stable and also showed a moderate prediction for both nonsieved soil and sieved soil. Moreover, the important absorption peak parameters (trend slopes [TS] at 2410 nm, spectral absorption index [SAI] at 1320 nm, and TS at 662 nm for nonsieved; SAI at 892 nm, TS at 2345 nm, and absorption depth [H] at 669 nm for sieved soil) were determined to be related to SOM by using the PLSR method. Therefore, the combination of multivariate statistical methods (MLR and PLSR) provides a foundation to estimate SOM.

A QSAR Study of Human Thymidine Phosphorylase Inhibitors with SMILES-Based Descriptors

Thymidine phosphorylase (TP) is a multifunctional protein frequently overexpressed in many types of cancer. Considering the interest in new anticancer compounds, a QSAR study was carried out to investigate a set of uracil derivatives described as TP inhibitors. The only molecular descriptors used were derived from SMILES notation. Ordered Predictors Selection (OPS) was used for variable selection and the models were built using the PLS method. The authors validated the internal and external prediction capabilities of the obtained model. The model was also tested using a set of 12 molecules obtained by similarity search in the ZINC database. The results showed that it is possible to describe the variation of biological activity of the selected dataset using only SMILES-derived molecular descriptors, and the obtained model shows potential for use as an aid in the design of new TP inhibitors.

Oxide phases and residual stresses in scales formed at early stages of oxidation of β‐NiAl at 1473 K and the effect of implanted yttrium

Oxide phases formed at early oxidation stages on unmodified and yttrium‐implanted β‐NiAl intermetallic compound were studied with the aid of photoluminescence spectroscopy in scales developed at 1473 K for oxidation periods of up to 4 h. Two‐stage‐oxidation exposures with 18O2‐tracer were applied. The PLS method was also used to assess the residual stresses in α‐Al2O3 scale at consecutive stages of its development. It was found that scale formation occurs in a very local way, related to inhomogeneous distribution of Cr in substrate: sometimes distances as short as 10–15 μm were sufficient to observe entirely different phases in the scale. In general, implanted yttrium was found to retard the formation of a stable and protective layer of α‐Al2O3. Oxidation for 4 h was necessary for no transient aluminum oxides (mostly θ and/or δ) to be detected, while on non‐implanted material they were not found after only 26 min exposure. Only compressive stresses were found in α‐alumina scales. They were rather high, reaching even 5 GPa. However, their dependence on the regions in the scale and the scale evolution stage was observed. The results indicate that patches frequently observed in scales on β‐NiAl are regions where the phase transformation of transient aluminas to the α phase occurs preferentially. Ridges, which fill the transformation‐related cracks, consisted only of α‐Al2O3. Combination of these results with those obtained using SIMS distribution analyses of oxygen isotopes as well as with SEM/EDX, enabled very precise conclusions to be inferred concerning the scale growth mechanism. In particular, the local nature of the scale development can be described in more detail.

대표성 기반 뉴스 추천 메커니즘이 온라인 뉴스 포탈의 독자 반응에 미치는 영향

News contents has been collected, selected, edited and sometimes distorted by the news recommendation mechanisms of online portals in nowadays. Prior studies had not confirmed the consensus of newsworthiness, and they had not tried to empirically validate the impacts of newsworthiness on audience reactions. This study challenged to summarize the concepts of newsworthiness and validate the impact of representativeness of both editor’s and audience’s perspective on audience reactions as perceived news quality, trust on news portal, perceived usefulness, service satisfaction, loyalty, continuous usage intention, and word-of-mouth intention by adopting the representativeness heuristics method and information adoption model. 357 valid data had been collected using a scenario survey method. Subjects in each groups are exposed by 3 news recommendation mechanisms: 1) the time-priority news exposure mechanism (control group), 2) the reference-score-based news recommendation mechanism (a single treatment group), and 3) the major-news-priority exposure mechanism sorting by the reference scores made by peer audiences (the mixed treatment group). Data had been analyzed by the MANOVA and PLS method. MANOVA results indicate that only mixed method of both editor and audience recommendation mechanisms impacts on perceived news quality and trust. PLS results indicate that perceived news quality and trust could significantly affect on the perceived usefulness, service satisfaction, loyalty, continuance usage, and word-of-mouth intention. This study would contributions to empathize the role of information technology in media industry, to conceptualize the news value in the balanced views of both editors and audiences, and to empirically validate the benefits of news recommendation mechanisms in academy. For practice, the results of this study suggest that online news portals would be better to make mixed news recommendation mechanisms to attract audiences.