The measurements of coexistence curves and light scattering for {xC6H5CN + (1 − x)CH3(CH2)6CH3} in the critical region

The coexistence curves and light scattering data for a critical solution of (benzonitrile + octane) have been reported. The critical exponents relating to the difference in the density variables between two coexisting phases β, the osmotic compressibility γ, and the correlation length ν have been deduced and the values are consistent with the 3D-Ising value in the range close to the critical point. The experimental results of the coexistence curves have also been analyzed to examine the Wegner correction terms and the behavior of the diameter of the coexistence curves. The light scattering data are well described by the crossover model proposed by Anisimov and Sengers, and show a monotonic crossover of the critical exponents γ and ν from its 3D-Ising value to the mean-field value as the temperature departures from the critical point. Furthermore, the dependences of the critical amplitudes on the mass of n-alkane for the binary solutions of (benzonitrile + n-alkane) have been discussed.     

Treating NIR data with orthogonal discrete wavelet transform: Predicting concentrations of a multi-component system through a small-scale calibration set

Through randomly arranging samples of a calibration set, treating their NIR spectra with orthogonal discrete wavelet transform, and selecting suitable variables in terms of correlation coefficient test (r-test), it is possible to extract features of each component in a multi-component system respectively and partial least squares (PLS) models based on these features are capable of predicting the concentration of every component. What is perhaps more important, with the proposed strategy, the predictive ability of the model is at least not impaired while the size of the calibration set can be obviously reduced. Therefore, it provides a more economical, rapid, as well as convenient approach of NIR quantitative analysis for multi-component system. In addition, all important factors and parameters related to the proposed strategy are discussed in detail.     

Solution-State 2D NMR Spectroscopy of Mixtures HyperpolarizedUsing Optically Polarized Crystals

The HYPNOESYS method (Hyperpolarized NOE System), which relies on the dissolution of optically polarized crystals, has recently emerged as a promising approach to enhance the sensitivity of NMR spectroscopy in the solution state. However, HYPNOESYS is a single-shot method that is not generally compatible with multidimensional NMR. Here we show that 2D NMR spectra can be obtained from HYPNOESYS-polarized samples, using single-scan acquisition methods. The approach is illustrated with a mixture of terpene molecules and a benchtop NMR spectrometer, paving the way to a sensitive, information-rich and affordable analytical method.     

Longest distance shifting: A simple and efficient approach for the alignment of shifted chromatographic peaks

The preprocessing of chromatograms, such as the alignment of retention time shifts, is often a crucial step in the proper data analysis chain. Here, an efficient approach to align shifted chromatographic signals, longest distance shifting, is presented and highlighted. The performance of this novel strategy was demonstrated by using both simulated chromatograms that covered the different kinds of retention time shifts and the real experimental chromatograms of Pudilan Xiaoyan Tablets obtained by high‐performance liquid chromatography with photodiode array detection. The averaged correlation coefficient for experimental chromatograms were in the range of 0.9517–0.9840 and the peak factor was 0.9989. As a comparison, all the chromatograms have also been aligned using correlation optimized warping and Interval Correlation Optimized Shifting algorithms. The obtained results indicate that the longest distance shifting algorithm is simpler, faster and more effective, and will be potentially suitable for the alignment of other types of signals.     

基于灰色系统模型的山西省物流需求预测分析

选取山西省2007-2013年的货运周转量、全省生产总值、人均生产总值、进出口总额、公路里程、铁路营业里程、公路载货汽车拥有量等10个影响因素,利用灰色关联分析对影响山西省物流发展的这些影响因素进行分析,结果显示人均生产总值对山西省物流发展的影响力度最大,选取货运周转量为特征因素,人均生产总值为其相关因素,利用灰色预测模型GM(1,2)模型,对山西省未来3年的物流需求进行预测.预测结果显示:模型具有较高的预测精度,对山西省物流的规划和制2发展战略起到参考作用.     

s-CorrPlot: An Interactive Scatterplot for Exploring Correlation

The degree of correlation between variables is used in many data analysis applications as a key measure of interdependence. The most common techniques for exploratory analysis of pairwise correlation in multivariate datasets, like scatterplot matrices and clustered heatmaps, however, do not scale well to large datasets, either computationally or visually. We present a new visualization that is capable of encoding pairwise correlation between hundreds of thousands variables, called the s-CorrPlot. The s-CorrPlot encodes correlation spatially between variables as points on scatterplot using the geometric structure underlying Pearson’s correlation. Furthermore, we extend the s-CorrPlot with interactive techniques that enable animation of the scatterplot to new projections of the correlation space, as illustrated in the companion video in supplementary materials. We provide the s-CorrPlot as an open-source R package and validate its effectiveness through a variety of methods including a case study with a biology collaborator. Supplementary materials for this article are available online.     

A discrete logarithm-based approach to compute low-weight multiples of binary polynomials

Being able to compute efficiently a low-weight multiple of a given binary polynomial is often a key ingredient of correlation attacks to LFSR-based stream ciphers. The best known general purpose algorithm is based on the generalized birthday problem. We describe an alternative approach which is based on discrete logarithms and can take advantage of the structure of the polynomial. In some cases it has much lower memory complexity requirements with a comparable time complexity.     

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, whereas the M06-2X functional is a high-nonlocality functional with double the amount of nonlocal exchange (2X), and it is parametrized only for nonmetals.The functionals, along with the previously published M06-L local functional and the M06-HF full-Hartree–Fock functionals, constitute the M06 suite of complementary functionals. We assess these four functionals by comparing their performance to that of 12 other functionals and Hartree–Fock theory for 403 energetic data in 29 diverse databases, including ten databases for thermochemistry, four databases for kinetics, eight databases for noncovalent interactions, three databases for transition metal bonding, one database for metal atom excitation energies, and three databases for molecular excitation energies. We also illustrate the performance of these 17 methods for three databases containing 40 bond lengths and for databases containing 38 vibrational frequencies and 15 vibrational zero point energies. We recommend the M06-2X functional for applications involving main-group thermochemistry, kinetics, noncovalent interactions, and electronic excitation energies to valence and Rydberg states. We recommend the M06 functional for application in organometallic and inorganometallic chemistry and for noncovalent interactions. Electronic Supplementary Material The online version of this article (doi:) contains supplementary material, which is available to authorized users. Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue.     

Least squares method for statistical analysis of polyrhythmics

The least squares estimate methods for estimation of characteristics of almost periodically correlated random processes as mathematical models of stochastic oscillations with polyrhythmical structure are considered. The bias and variance of mean and correlation function estimates are analyzed. Asymptotic formulas for them are deduced.