Variable selection for multivariate calibration using a genetic algorithm: prediction of additive concentrations in polymer films from Fourier transform-infrared spectral data

Variable selection using a genetic algorithm is combined with partial least squares (PLS) for the prediction of additive concentrations in polymer films using Fourier transform-infrared (FT-IR) spectral data. An approach using an iterative application of the genetic algorithm is proposed. This approach allows for all variables to be considered and at the same time minimizes the risk of overfitting. We demonstrate that the variables selected by the genetic algorithm are consistent with expert knowledge. This very exciting result is a convincing application that the algorithm can select correct variables in an automated fashion.     

Repeatability and pattern recognition of bacterial fatty acid profiles generated by direct mass spectrometric analysis of in situ thermal hydrolysis/methylation of whole cells

Direct CI mass spectrometry profiling of fatty acid methyl esters (FAMEs) from in situ thermal hydrolysis/methylation (THM) of whole bacterial cells with tetramethylammonium hydroxide (TMAH) has been demonstrated as a potential method for real time and fieldable detection/identification of microorganisms. Bacillus anthracis (Ames), Yersinia pestis (Nair. Kenya), Vibrio cholerae (E1 Tor), Brucella melitensis (Abortus wild) and Francisella tularensis (LVS vaccine) were profiled by this method during a 10-month period. Repeatability of the in situ FAME data was calculated using one-way analysis of variance (ANOVA) and a t-test. Artificial neural network (ANN) and multivariate statistics of the FAME profiles were also compared for bacterial identification/classification. Equivalent results were obtained with a multivariate rule building expert system (MuRES) and the ANN. However, the ANN analysis required much less computer time and was deemed the best choice for this application. In situ THM FAME profiles of the bacterial samples provided comparable results with those obtained from the Microbial Identification System (MIDI) (Newark, DE) wet chemistry-gas chromatographic based system.     

Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation

Summary Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study.     

Direct Visualization of Atomic Structure in Multivariate Metal-Organic Frameworks (MOFs) for Guiding Electrocatalysts Design

The direct utilization of metal–organic frameworks (MOFs) for electrocatalytic oxygen evolution reaction (OER) has attracted increasing interests. Herein, we employ the low-dose integrated differential phase contrast-scanning transmission electron microscopy (iDPC-STEM) technique to visualize the atomic structure of multivariate MOFs (MTV-MOFs) for guiding the structural design of bulk MOFs for efficient OER. The iDPC-STEM images revealed that incorporating Fe³⁺ or 2-aminoterephthalate (ATA) into Ni-BDC (BDC: benzenedicarboxylate) can introduce inhomogeneous lattice strain that weaken the coordination bonds, which can be selectively cleaved via a mild heat treatment to simultaneously generate coordinatively unsaturated metal sites, conductive Ni@C and hierarchical porous structure. Thus, excellent OER activity with current densities of 10 and 100 mA cm⁻² are achieved over the defective MOFs at small overpotentials of 286 mV and 365 mV, respectively, which is superior to the commercial RuO₂ catalyst and most of the bulk MOFs.     

Hazard regression with penalized spline: The smoothing parameter choice and asymptotics

In this article, we use penalized spline to estimate the hazard function from a set of censored failure time data. A new approach to estimate the amount of smoothing is provided. Under regularity conditions we establish the consistency and the asymptotic normality of the penalized likelihood estimators. Numerical studies and an example are conducted to evaluate the performances of the new procedure.     

Likelihood estimation of soft-core interaction potentials for Gibbsian point patterns

The likelihood method is developed for the analysis of socalled regular point patterns. Approximating the normalizing factor of Gibbs canonical distribution, we simultaneously estimate two parameters, one for the scale and the other which measures the softness (or hardness), of repulsive interactions between points. The approximations are useful up to a considerably high density. Some real data are analyzed to illustrate the utility of the parameters for characterizing the regular point pattern.     

Interpolating solutions of the Poisson equation in the disk based on Radon projections

We consider an algebraic method for reconstruction of a function satisfying the Poisson equation with a polynomial right-hand side in the unit disk. The given data, besides the right-hand side, is assumed to be in the form of a finite number of values of Radon projections of the unknown function. We first homogenize the problem by finding a polynomial which satisfies the given Poisson equation. This leads to an interpolation problem for a harmonic function, which we solve in the space of harmonic polynomials using a previously established method. For the special case where the Radon projections are taken along chords that form a regular convex polygon, we extend the error estimates from the harmonic case to this Poisson problem. Finally we give some numerical examples.     

Stochastic comparison of aggregate claim amounts between two heterogeneous portfolios and its applications

The aggregate claim amount in a particular time period is a quantity of fundamental importance for proper management of an insurance company and also for pricing of insurance coverages. In this paper, we show that the proportional hazard rates (PHR) model, which includes some well-known distributions such as exponential, Weibull and Pareto distributions, can be used as the aggregate claim amount distribution. We also present some conditions for the use of exponentiated Weibull distribution as the claim amount distribution. The results established here complete and extend the well-known result of Khaledi and Ahmadi (2008).     

基于最小一乘准则的三次样条对利率期限结构的拟合

将基于最小一乘准则的三次样条函数法应用于拟合在上海证券交易所交易的国债的利率期限结构,并与传统的最小二乘法进行比较。样本外预测结果显示,稳健的最小一乘方法能有效的降低异常点的干扰,弥补最小二乘法的不足,提高预测的精度。     

一类排序问题的求解及效果评估

对一类排序问题给出了一种有效的排序方法.我们将该类排序问题中的属性分为正向属性和负向属性,建立了属性规范化处理的数学模型,得到属性之间无差异的偏好比重,并对偏好比重进行汇总,得到对象之间的排序.最后,利用带自然边界条件的三次样条插值的三弯矩算法对该排序方法进行误差估计.