Chemical data,ways and means,past and future

A brief outline of various data handling methods, from linear learning machines, principal component analysis, experimental design, and modeling to visualization, optimization, and validation together with a personal view on the historical development of the use of these methods, is given. Some future trends in handling chemical data are proposed as well. Copyright © 2014 John Wiley & Sons, Ltd.     

Finite-sample distribution of regression quantiles

The finite-sample distributions of the regression quantile and of the extreme regression quantile are derived for a broad class of distributions of the model errors, even for the non-i.i.d case. The distributions are analogous to the corresponding distributions in the location model; this again confirms that the regression quantile is a straightforward extension of the sample quantile. As an application, the tail behavior of the regression quantile is studied.     

Off-resonance frequency filtered magnetic resonance imaging

One of the main problems with rapid magnetic resonance imaging (MRI) techniques is the artifacts that result from off-resonance effects. The proposed off-resonance frequency filtered MRI (OFF-MRI) method focuses on the elimination of off-resonance components from the image of the observed object. To maintain imaging speed and simultaneously achieve good frequency selectivity, MRI is divided into two steps: signal acquisition and post-processing.     

双连续型乳液凝胶(Bijel)的研究进展

双连续型结构是指同一体系中存在两种连续态,这在刚体中很容易实现,但对于流体却十分困难.要使两种流体同时保持连续态,不仅对它们的相容性、密度、极性等方面要求极高,还需要稳定剂来牢牢稳定住液-液界面.最早的双连续型凝胶是在对高聚物进行研究时发现的,后来英国爱丁堡大学软物质课题组进行了一系列研究,最终在低分子量液体体系中实现了重大突破,制备出本文所要讨论的bicontinuous interfacially jammed emulsion gel(Bijel).这种结构可以被称作"双连续型乳液凝胶",它兼有乳液(emulsion)和凝胶(gel)的物理性质,独特的双连续结构使它拥有更为广阔的应用空间.本文简短地回顾了Bijel的研发过程,总结近年来的研究进展,指出它在工业应用中受到的限制,并对室温下通过直接搅拌制备Bijel的方法做重点介绍.     

Reactions of enaminones and related compounds with N,N-dimethylacetamide dimethyl acetal. A simple one-pot metal-free synthesis of polysubstituted benzene derivatives

Herein a simple one-pot metal-free synthesis of alkyl-, aryl-, heteroaryl- and alkoxycarbonyl substituted 1,3-bis(dimethylamino)benzene derivatives is described. The products were prepared from the corresponding methyl ketones or compounds with an α-methylene group in regard to the carbonyl group, using N,N-dimethylacetamide dimethyl acetal (DMADMA) as the reagent.     

Heavy tailed durations of regional rainfall

Durations of rain events and drought events over a given region provide important information about the water resources of the region. Of particular interest is the shape of upper tails of the probability distributions of such durations. Recent research suggests that the underlying probability distributions of such durations have heavy tails of hyperbolic type, across a wide range of spatial scales from 2 km to 120 km. These findings are based on radar measurements of spatially averaged rain rate (SARR) over a tropical oceanic region. The present work performs a nonparametric inference on the Pareto tail-index of wet and dry durations at each of those spatial scales, based on the same data, and compares it with conclusions based on the classical Hill estimator. The results are compared and discussed. The authors express sincere thanks to the Mathematisches Forschungsinstitut Oberwolfach (MFO) for facilitating their collaboration under a “Research in Pairs” project hosted at MFO during March 5–25, 2006. The research of the second and third authors was supported by the project LC06024.     

Application of the Volterra filter in experimental diffraction data processing

The effective signal in x-ray diffraction analysis of material properties often contains high frequency (noise) and low frequency (trend) components as additive parts. It is necessary to extract the effective signal from the noise to ensure high quality of signal processing. Digital filters of Volterra type are proposed for filtering purposes and a comparison of Volterra filtration implemented on x-ray diffraction data versus results from a set of other digital filters is given.