A Simplified Evaluation Procedure of the Scale of Fluctuation Combined Recurrence Averaging and Weighted Linear Regression

The divergence of properties from one location to another within a soil mass is termed spatial variability, which traditionally includes three parameters the mean, the standard deviation, and the scale of fluctuation, in order to stochastically describe a soil property. Among them, determining the scale of fluctuation in the evaluation of spatial variability of soil profiles is not easy due to soil condition complexity. A simplified procedure is presented in the paper to determine the scale of fluctuation combined recurrence averaging and weighted linear regression. The alternative approach utilizes widely usable spreadsheet to solve the problem more directly and efficiently.

The mean value concept in mono-linear regression of multi-variables and its application to trace studies in geosciences

IEECAS SKLLQG

CO2 Flux Estimation by Different Regression Methods from an Alpine Meadow on the Qinghai-Tibetan Plateau

National Key Research and Development Program [2010CB833500]; National Natural Science Foundation of China [30590381]; Chinese Academy of Sciences [KZCX2-YW-432]

Semisupervised Dimensionality Reduction and Classification Through Virtual Label Regression

Semisupervised dimensionality reduction has been attracting much attention as it not only utilizes both labeled and unlabeled data simultaneously, but also works well in the situation of out-of-sample. This paper proposes an effective approach of semisupervised dimensionality reduction through label propagation and label regression. Different from previous efforts, the new approach propagates the label information from labeled to unlabeled data with a well-designed mechanism of random walks, in which outliers are effectively detected and the obtained virtual labels of unlabeled data can be well encoded in a weighted regression model. These virtual labels are thereafter regressed with a linear model to calculate the projection matrix for dimensionality reduction. By this means, when the manifold or the clustering assumption of data is satisfied, the labels of labeled data can be correctly propagated to the unlabeled data; and thus, the proposed approach utilizes the labeled and the unlabeled data more effectively than previous work. Experimental results are carried out upon several databases, and the advantage of the new approach is well demonstrated.

Selection for variables in quantitative structure-activity/property relationship studies - Comparison between methods of orthogonal descriptors and leaps-and-bounds regression analysis

In this paper, the comparison of orthogonal descriptors and Leaps-and-Bounds regression analysis is performed. The results obtained by using orthogonal descriptors are better than that obtained by using Leaps-and-Bounds regression for the data set of nitrobenzenes used in this study. Leaps-and-Bounds regression can be used effectively for selection of variables in quantitative structure-activity/property relationship(QSAR/QSPR) studies. Consequently, orthogonalisation of descriptors is also a good method for variable selection for studies on QSAR/QSPR.

Studies on the method of leaps and bounds regression

In this paper, we introduce the method of leaps and bounds regression which can be used to select variables quickly and obtain the best regression models. These models contain one variable, two variables, three variables and so on. The results obtained by using leaps and bounds regression were compared with those achieved by using stepwise regression to lead to the conclusion that leaps and bounds regression is an effective method.

Prediction of molar absorptivities of color reagents during their color reactions with cerium using multiple regression analysis and neural network

A quantitative structure-property study has been made on the relationship between molar absorptivities (epsilon) of asymmetrical phosphone bisazo derivatives of chromotropic acid and their color reactions with cerium by multiple regression analysis and neural network. The new topological indices A(x1) - A(x3) suggested in our laboratory and molecular connectivity indices of 43 compounds have been calculated. The results obtained from the two methods are compared. The neural network model is superior to the regression analysis technique and gave a prediction which was sufficiently accurate to estimate the molar absorptivities of color reagents during their color reactions with cerium.

Study on Phenol Compounds Using Multiple Regression and Neural Network Methods

In this paper, the molecular connectivity indices and the electronic charge parameters of forty-eight phenol compounds nave been calculated. and applied for studying the relationship between partition coefficients and structure of phenol compounds. The results demonstrate that the properties of compounds can be described better with selective parameters, and the results obtained by neural network are superior to that by multiplle regression.

Quantitative structure-property relationships for colour reagents and their colour reactions with ytterbium using regression analysis and computational neural networks

In this paper, the new topological indices A(x1)-A(x3) suggested in our laboratory and molecular connectivity indices have been applied to multivariate analysis in structure-property studies. The topological indices of twenty asymmetrical phosphono bisazo derivatives of chromotropic acid have been calculated. The structure-property relationships between colour reagents and their colour reactions with ytterbium have been studied by A(x1)-A(x3) indices and molecular connectivity indices with satisfactory results. Multiple regression analysis and neural networks were employed simultaneously in this study.

QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR TOXICITY OF PHENOLS USING REGRESSION-ANALYSIS AND COMPUTATIONAL NEURAL NETWORKS

Quantitative structure-toxicity models were developed that directly link the molecular structures of a et of 50 alkYlated and/or halogenated phenols with their polar narcosis toxicity, expressed as the negative logarithm of the IGC50 (50% growth inhibitor