Decoupling correlated and uncorrelated parametric uncertainty contributions for nonlinear models

For models with correlated parameters, the amount of uncertainty (generally measured by variance) in a model output contributed by a specific parameter encompasses two components: (1) the uncertainty contributed by the variations (used to represent uncertainty in the parameter) correlated with other parameters; and (2) the uncertainty contributed by the variations unique to the parameter of interest (i.e., uncorrelated variations or variations that cannot be explained by any other parameters in the model). A regression-based method has been proposed previously by Xu and Gertner (2008) [1] to decouple the correlated and uncorrelated contributions to uncertainties in model outputs by each parameter for linear models. Based on a modified version of the popular Fourier Amplitude Sensitivity Test (FAST), this paper develops a general approach for the quantification of the correlated and uncorrelated parametric uncertainty contributions in linear, nonlinear and non-monotonic models with linear or nonlinear dependence among parameters. The decoupling of correlated and uncorrelated contributions can help us determine if the uncertainty contributed by a specific parameter results from the uncertainty in itself or from its correlations with other parameters. Thus, this decoupling can be very useful in improving the understanding our modeled systems.     

Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization

The Index of Ideality of Correlation (IIC) is a new criterion of the predictive potential for quantitative structure–property/activity relationships. The value of the IIC is a mathematical function sensitive to the value of the correlation coefficient and dispersion (expressed via mean absolute error). The IIC has been applied to develop QSAR models for skin sensitization achieving good predictive potential. The ‘ideal correlation’ is based on elementary fragments of simplified molecular input-line entry system (SMILES) and on the taking into account of the total numbers of nitrogen, oxygen, sulphur and phosphorus in the molecule.     

A study of the properties of mixed nonionic surfactants microemulsions by NMR, SAXS, viscosity and conductivity

The pseudoternary phase behavior of the water/sucrose laurate/ethoxylated mono-di-glyceride/R (+)-limonene systems was investigated for different surfactants mixing ratios (w/w) at 25 °C. The microemulsion boundaries were determined and the surfactants content at the interface of water- R (+)-limonene was estimated. For surfactants mixing ratio (w/w) equals unity, the area of the one phase microemulsion region reaches its maximum. The system with the maximum microemulsion area was investigated using electrical conductivity, dynamic viscosity, small angle X-ray scattering, and nuclear magnetic resonance. Electrical conductivity increases as the water volume fraction increases and a percolation threshold was observed. Dynamic Viscosity varies as function of the water volume fraction in a non-monotonic way giving two-peaked plot. The characteristics of the domain size of the microemulsions called periodicity measured by small angle X-ray scattering increases with the increase in the water volume fraction. The correlation length of the domain size reaches a maximum when plotted against the water volume fraction in the microemulsions. Relative diffusion coefficients of water increase and those of oil decrease with increasing the water volume fractions in the microemulsions indicating structural transitions.     

Dimers on the kagome lattice II: Correlations and the Grassmannian approach

In this paper we continue our consideration of closed-packed dimers on the kagome lattice. Using the Pfaffian approach we evaluate the correlation between dimers on two lattice edges. It is found that the correlation is extremely short-ranged in the case of symmetric dimers weights. Explicit expressions for the nonvanishing correlations are obtained for two dimers in the interior of a large lattice. We also describe a Grassmannian functional integral approach, and use it to evaluate the dimer generating function and correlation functions.     

一维自旋-1/2XY模型的磁场效应

本文主要利用Haldane的谐振流理论——玻色化方法研究外场中的自旋-1/2XY模型。本文首先将无磁场情况下该模型的哈密顿进行了玻色化与对角化,并单独讨论了磁场项,最后两者联合给出外磁场中一维自旋-1/2模型哈密顿的玻色化形式。在这种形式下哈密顿量中的协变问题可以通过平移费米点来解决,所以,在阿贝尔玻色化方案下对玻色场算符做了重新定义,得到一个新的协变的哈密顿,从而解决了由于扰动所带来的问题,各关联函数也随之给出;最后简单讨论了平移费米点给模型关联函数的表达式带来的变化,以及玻色化方法较之其他方法的优长。     

Ground-state correlation energy of counterions at a charged planar wall: Gibbs-Bogoliubov lower-bound approach

Recent simulation results imply the lowering of the ground-state correlation energy per counterion at a charged planar wall, compared with that of the 2D and 3D one-component plasma systems. Our aim is to correctly evaluate the ground-state energy of strongly-coupled counterion systems by considering a quasi-2D bound state where bound counterions are confined to a layer of molecular thickness. We use a variational approach based on the Gibbs-Bogoliubov inequality for the lower-bound free energy so that the liquid-state theory can be incorporated into the formulations. The soft mean spherical approximation demonstrates that the lowered ground-state energy can be reproduced by the obtained analytical form of a quasi-2D bound state.     

Laser induced breakdown spectroscopy as a tool for discrimination of glass for forensic applications

Materials analysis and characterization can provide important information as evidence in legal proceedings. The potential of laser induced breakdown spectroscopy (LIBS) for the discrimination of glass fragments for forensic applications is presented here. The proposed method is based on the fact that glass materials can be characterized by their unique spectral fingerprint. Taking advantage of the multielement detection capability and minimal to no sample preparation of LIBS, we compared glass spectra from car windows using linear and rank correlation methods. Linear correlation combined with the use of a spectral mask, which eliminates some high-intensity emission lines from the major elements present in glass, provides effective identification and discrimination at a 95% confidence level.     

Mathematical relations between codon bias indexes and their applications

Codon Adaptation Index (CAI), Effective Number of Codons as well as its modifications , can be used to measure gene codon bias. In this article, we prove is more efficient and unbiased than and by revisiting correlations of them with CAI in the level of individual amino acid’s codon bias. Correlations are studied by mathematical expressions rather than statistic methods, because the latter unavoidably depend on the data set used. Additionally, the immediate cause of correlations of with CAI (as well as those of RSCU with CAI) are also described in mathematical language. Perhaps, mathematics provides us a new way to study correlations between biological indexes.