Study on QSAR of Taxol and its Derivatives Based on Stepwise Multivariate Linear Regression Analysis

Abstract Using the method of stepwise multivariate linear regression (SMLR), the quantitative structure activity relationships (QSAR) of two isomeric series of taxol and its derivatives have been studied. It was found that the molar refractivity of the C3′substituent of the C13 side chain has significant correlation with its activity. We deduce that structural changes in the C3′substituents may be critical to the anticancer function. It would be useful to the design and synthesis of taxol like compounds with improved activities.

A Comparison of Variable Selection by Tabu Search and Stepwise Regression with Multicollinearity Problem

This paper has compared variable selection method for multiple linear regression models that have both relative and non-relative variables in full model when predictor variables are highly correlated 0.999 . In this study two objective functions used in the Tabu Search are mean square error （MSE） and the mean absolute error （MAE）. The results of Tabu Search are compared with the results obtained by stepwise regression method based on the hit percentage criterion. The simulations cover the both cases, without and with multicollinearity problems. For each situation, 1,000 iterations are examined by applying a different sample size n = 25 and 100 at 0.05 level of significance. Without multicollinearity problem, the hit percentages of the stepwise regression method and Tabu Search using the objective function of MSE are almost the same but slightly higher than the Tabu Search using the objective function of MAE. However with multicollinearity problem the hit percentages of the Tabu Search using both objective functions are higher than the hit percentage of the stepwise regression method.

Calculations of rock matrix modulus based on a linear regression relation

The rock matrix bulk modulus or its inverse, the compressive coefficient, is an important input parameter for fluid substitution by the Biot-Gassmann equation in reservoir prediction. However, it is not easy to accurately estimate the bulk modulus by using conventional methods. In this paper, we present a new linear regression equation for calculating the parameter. In order to get this equation, we first derive a simplified Gassmann equation by using a reasonable assumption in which the compressive coefficient of the saturated pore fluid is much greater than the rock matrix, and, second, we use the Eshelby- Walsh relation to replace the equivalent modulus of a dry rock in the Gassmann equation. Results from the rock physics analysis of rock sample from a carbonate area show that rock matrix compressive coefficients calculated with water-saturated and dry rock samples using the linear regression method are very close （their error is less than 1%）. This means the new method is accurate and reliable.

Application of cluster analysis and stepwise regression in predicting the traffic volume of lanes

Because of the difficulty to obtain the traffic flow information of lanes at non-detector intersections in most metropolises of the world,based on the relationships between the lanes of signal-controlled intersections,cluster analysis and stepwise regression are integrated to predict the traffic volume of lanes at non-detector isolated controlled intersections.First cluster analysis is used to cluster the lanes of non-detector isolated signal-controlled intersections and the lanes of all signal-controlled intersections with detectors.Then, by the results of cluster analysis,the traffic volume samples are selected randomly and stepwise regression is used to predict the traffic volume of lanes at non-detector isolated signal-controlled intersections.The method is tested by the traffic volume data of lanes of the road network of Nanjing city.The problem of predicting the traffic volume of lanes at non-detector isolated signal-controlled intersections was resolved and can be widely used in urban traffic flow guidance and urban traffic control in cities without enough intersections equipped with detectors.

Population Quantity Variations of Oriental Fruit Fly (Bactrocera dorsalis Hendel) on the Basis of Stepwise Regression Analysis

[Objective] The research aimed to study the significant influence factors of the population variations of oriental fruit fly. [Method] Using stepwise regression analysis, the population variations law of oriental fruit fly in Jianshui County of Yunnan province and the meteorological factors that caused its occurrence were analyzed. And the regression model was built. Finally, the regression model was tested on the basis of the data in Jianshui County of Yunnan Province during 2004-2006.[Result] The main meteorological factors that influenced the occurrence of oriental fruit fly were relative humidity, the lowest monthly temperature and rainfall. [Conclusion] This study will provide certain reference for the prediction researches on the time, quantity and occurrence peak of oriental fruit fly.

Characterizing and estimating rice brown spot disease severity using stepwise regression,principal component regression and partial least-square regression

Detecting plant health conditions plays a key role in farm pest management and crop protection. In this study, measurement of hyperspectral leaf reflectance in rice crop (Oryzasativa L.) was conducted on groups of healthy and infected leaves by the fungus Bipolaris oryzae (Helminthosporium oryzae Breda. de Hann) through the wavelength range from 350 to 2 500 nm. The percentage of leaf surface lesions was estimated and defined as the disease severity. Statistical methods like multiple stepwise regression, principal component analysis and partial least-square regression were utilized to calculate and estimate the disease severity of rice brown spot at the leaf level. Our results revealed that multiple stepwise linear regressions could efficiently estimate disease severity with three wavebands in seven steps. The root mean square errors (RMSEs) for training (n=210) and testing (n=53) dataset were 6.5% and 5.8%, respectively. Principal component analysis showed that the first principal component could explain approximately 80% of the variance of the original hyperspectral reflectance. The regression model with the first two principal components predicted a disease severity with RMSEs of 16.3% and 13.9% for the training and testing dataset, respec-tively. Partial least-square regression with seven extracted factors could most effectively predict disease severity compared with other statistical methods with RMSEs of 4.1% and 2.0% for the training and testing dataset, respectively. Our research demon-strates that it is feasible to estimate the disease severity of rice brown spot using hyperspectral reflectance data at the leaf level.

Selection of the Linear Regression Model According to the Parameter Estimation

In this paper, based on the theory of parameter estimation, we give a selection method and, in a sense of a good character of the parameter estimation, we think that it is very reasonable. Moreover, we offer a calculation method of selection statistic and an applied example.

Prediction of kiwifruit firmness using fruit mineral nutrient concentration by artificial neural network(ANN) and multiple linear regressions(MLR)

Many properties of fruit are influenced by plant nutrition. Fruit firmness is one of the most important fruit characteristics and determines post-harvest life of the fruit, in recent decades, artificial intelligence systems were employed for developing predictive models to estimate and predict many agriculture processes. In the present study, the predictive capabilities of multiple linear regressions （MLR） and artificial neural networks （ANNs） are evaluated to estimate fruit firmness in six months, including each of nutrients concentrations （nitrogen （N）, potassium （K）, calcium （Ca） and magnesium （Mg）） alone （P1）, com- bination of nutrients concentrations （P2）, nutrient concentration ratios alone （P3）, and combination of nutrient concentrations and nutrient concentration ratios （P4）. The results showed that MLR model estimated fruit firmness more accuracy than ANN model in three datasets （P1, P2 and P4）. However, the application of P3 （N/Ca ratio） as the input dataset in ANN model improved the prediction of fruit firmness than the MLR model. Correlation coefficient and root mean squared error （RMSE） were 0.850 and 0.539 between the measured and the estimated data by the ANN model, respectively. Generally, the ANN model showed greater potential in determining the relationship between 6-mon-fruit firmness and nutrients concentration.

Statistical analysis of nitrogen use efficiency in Northeast China using multiple linear regression and Random Forest

Understanding the spatial-temporal dynamics of crop nitrogen(N)use efficiency(NUE)and the relationship with explanatory environmental variables can support land-use management and policymaking.Nevertheless,the application of statistical models for evaluating the explanatory variables of space-time variation in crop NUE is still under-researched.In this study,stepwise multiple linear regression(SMLR)and Random Forest(RF)were used to evaluate the spatial and temporal variation of NUE indicators(i.e.,partial factor productivity of N(PFPN);partial nutrient balance of N(PNBN))at county scale in Northeast China(Heilongjiang,Liaoning and Jilin provinces)from 1990 to 2015.Explanatory variables included agricultural management practices,topography,climate,economy,soil and crop types.Results revealed that the PFPN was higher in the northern parts and lower in the center of the Northeast China and PNBN increased from southern to northern parts during the 1990–2015 period.The NUE indicators decreased with time in most counties during the study period.The model efficiency coefficients of the SMLR and RF models were 0.44 and 0.84 for PFPN,and 0.67 and 0.89 for PNBN,respectively.The RF model had higher relative importance of soil and climatic covariates and lower relative importance of crop covariates compared to the SMLR model.The planting area index of vegetables and beans,soil clay content,saturated water content,enhanced vegetation index in November&December,soil bulk density,and annual minimum temperature were the main explanatory variables for both NUE indicators.This is the first study to show the quantitative relative importance of explanatory variables for NUE at a county level in Northeast China using RF and SMLR.This novel study gives reference measurements to improve crop NUE which is one of the most effective means of managing N for sustainable development,ensuring food security,alleviating environmental degradation and increasing farmer’s profitability.

Isolated Area Load Forecasting using Linear Regression Analysis: Practical Approach

This paper presents an analysis to forecast the loads of an isolated area where the history of load is not available or the history may not represent the realistic demand of electricity. The analysis is done through linear regression and based on the identification of factors on which electrical load growth depends. To determine the identification factors, areas are selected whose histories of load growth rate known and the load growth deciding factors are similar to those of the isolated area. The proposed analysis is applied to an isolated area of Bangladesh, called Swandip where a past history of electrical load demand is not available and also there is no possibility of connecting the area with the main land grid system.

FIXED-DESIGN SEMIPARAMETRIC REGRESSION FOR LINEAR TIME SERIES

This article studies parametric component and nonparametric component estimators in a semiparametric regression model with linear time series errors; their r-th mean consistency and complete consistency are obtained under suitable conditions. Finally, the author shows that the usual weight functions based on nearest neighbor methods satisfy the designed assumptions imposed.

Stepwise multiple regressions application in liposome orthogonal experiments

Aim New statistical method was applied in data analysis of orthogonal experiments to optimize the preparation of liposome. Method Particle size, zeta potential, encapsulation efficiency and physical stability of liposomes were selected by orthogonal design as evaluating indicators. Through three statistical methods （direct observation, variance analysis and stepwise multiple regression）, the optimized preparing conditions were acquired and validated by experiment. Results All of the four indicators were different by these analyses. The validation experiments indicated that the optimized conditions by stepwise multiple regressions were better than that by traditional analysis. Conclusion Experiment results suggested that multiple regressions could avoid the weakness of direct observation and variance analysis, but more work should be done in preparing liposomes.

Combined model based on optimized multi-variable grey model and multiple linear regression

The construction method of background value is improved in the original multi-variable grey model （MGM（1,m）） from its source of construction errors. The MGM（1,m） with optimized background value is used to eliminate the random fluctuations or errors of the observational data of all variables, and the combined prediction model together with the multiple linear regression is established in order to improve the simulation and prediction accuracy of the combined model. Finally, a combined model of the MGM（1,2） with optimized background value and the binary linear regression is constructed by an example. The results show that the model has good effects for simulation and prediction.

A study of the mixed layer of the South China Sea based on the multiple linear regression

Multiple linear regression （MLR） method was applied to quantify the effects of the net heat flux （NHF）, the net freshwater flux （NFF） and the wind stress on the mixed layer depth （MLD） of the South China Sea （SCS） based on the simple ocean data assimilation （SODA） dataset. The spatio-temporal distributions of the MLD, the buoyancy flux （combining the NHF and the NFF） and the wind stress of the SCS were presented. Then using an oceanic vertical mixing model, the MLD after a certain time under the same initial conditions but various pairs of boundary conditions （the three factors） was simulated. Applying the MLR method to the results, regression equations which modeling the relationship between the simulated MLD and the three factors were calculated. The equations indicate that when the NHF was negative, it was the primary driver of the mixed layer deepening; and when the NHF was positive, the wind stress played a more important role than that of the NHF while the NFF had the least effect. When the NHF was positive, the relative quantitative effects of the wind stress, the NHF, and the NFF were about i0, 6 and 2. The above conclusions were applied to explaining the spatio-temporal distributions of the MLD in the SCS and thus proved to be valid.

A class of estimators of the mean survival time from interval censored data with application to linear regression

A class of estimators of the mean survival time with interval censored data are studied by unbiased transformation method. The estimators are constructed based on the observations to ensure unbiasedness in the sense that the estimators in a certain class have the same expectation as the mean survival time. The estimators have good properties such as strong consistency （with the rate of O（n^-1/1 （log log n）^1/2）） and asymptotic normality. The application to linear regression is considered and the simulation reports are given.

Determination of pKa values of alendronate sodium in aqueous solution by piecewise linear regression based on acid-base potentiometric titration

As a mono-sodium salt form of alendronic acid,alendronate sodium presents multi-level ionization for the dissociation of its four hydroxyl groups.The dissociation constants of alendronate sodium were determined in this work by studying the piecewise linear relationship between volume of titrant and p H value based on acidbase potentiometric titration reaction.The distribution curves of alendronate sodium were drawn according to the determined p Ka values.There were 4 dissociation constants(pKa_1=2.43,pKa_2=7.55,pKa_3=10.80,pKa_4=11.99,respectively) of alendronate sodium,and 12 existing forms,of which 4 could be ignored,existing in different p H environments.

Identification of heavy metal-contaminated Tegillarca granosa using laser-induced breakdown spectroscopy and linear regression for classification

Tegillarca granosa(T.granosa)is susceptible to heavy metals,which may pose a threat to consumer health.Thus,healthy and polluted T.granosa should be distinguished quickly.This study aimed to rapidly identify heavy metal pollution by using laser-induced breakdown spectroscopy(LIBS)coupled with linear regression classification(LRC).Five types of T.granosa were studied,namely,Cd-,Zn-,Pb-contaminated,mixed contaminated,and control samples.Threshold method was applied to extract the significant variables from LIBS spectra.Then,LRC was used to classify the different types of T.granosa.Other classification models and feature selection methods were used for comparison.LRC was the best model,achieving an accuracy of 90.67%.Results indicated that LIBS combined with LRC is effective and feasible for T.granosa heavy metal detection.

Predicting the Acute Toxicity of Aromatic Amines by Linear and Nonlinear Regression Methods

In current paper, a quantitative structure-activity relationship （QSAR） study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of 46 compounds and a test set of 10 compounds. The electronic and topological descriptors computed by the Scigress package and Dragon software were used as predictor variables. Multiple linear regression （MLR） and support vector machine （SVM） were utilized to build the linear and nonlinear QSAR models, respectively. The obtained models with five descriptors show strong predictive ability. The linear model fits the training set with R2 = 0.71, with higher SVM values of R2 = 0.77. The validation results obtained from the test set indicate that the SVM model is comparable or superior to that obtained by MLR, both in terms of prediction ability and robustness.

Support Vector Machines for Regression: A Succinct Review of Large-Scale and Linear Programming Formulations

Support Vector-based learning methods are an important part of Computational Intelligence techniques. Recent efforts have been dealing with the problem of learning from very large datasets. This paper reviews the most commonly used formulations of support vector machines for regression (SVRs) aiming to emphasize its usability on large-scale applications. We review the general concept of support vector machines (SVMs), address the state-of-the-art on training methods SVMs, and explain the fundamental principle of SVRs. The most common learning methods for SVRs are introduced and linear programming-based SVR formulations are explained emphasizing its suitability for large-scale learning. Finally, this paper also discusses some open problems and current trends.

Application of Multiple Linear Regression and Manova to Evaluate Health Impacts Due to Changing River Water Quality

Rivers are important systems which provide water to fulfill human needs. However, excessive human uses over the years have led to deterioration in quality of river causing, causing health problems from contaminated water. This study focuses on the application of statistical techniques, Multiple Linear Regression model and MANOVA to assess health impacts due to pollution in Cauvery river stretch in Srirangapatna. In this study, using Multiple Linear Regression, it is found that health impact level is 60.8% dependent on water quality parameters of BOD, COD, TDS, TC and FC. The t-statistics and their associated 2-tailed p-values indicate that COD and TDS produces health impacts compared to BOD, TC and FC, when their effects are put together across all the six sampling stations in Srirangapatna. Further Pearson correlation Matrix shows highly significant positive correlation amongst parameters across all stations indicating possibility of common sources of origin that might be anthropogenic. Also graphs are plotted for individual parameters across all stations and it reveals that COD and TDS values are significant across all sampling stations, though their values are higher in impact stations, causing health impacts.