Tutorial review on validation of liquid chromatography–mass spectrometry methods: Part I

This is the part I of a tutorial review intending to give an overview of the state of the art of method validation in liquid chromatography mass spectrometry (LC–MS) and discuss specific issues that arise with MS (and MS/MS) detection in LC (as opposed to the “conventional” detectors). The Part I briefly introduces the principles of operation of LC–MS (emphasizing the aspects important from the validation point of view, in particular the ionization process and ionization suppression/enhancement); reviews the main validation guideline documents and discusses in detail the following performance parameters: selectivity/specificity/identity, ruggedness/robustness, limit of detection, limit of quantification, decision limit and detection capability. With every method performance characteristic its essence and terminology are addressed, the current status of treating it is reviewed and recommendations are given, how to determine it, specifically in the case of LC–MS methods.     

Two‐dimensional reactive scattering with transmitted quantum trajectories

A simple and easy‐to‐implement method is presented for the study of time‐dependent reaction dynamics by propagating an ensemble of transmitted quantum trajectories. During the trajectory evolution, reflected trajectories are gradually removed and all the remaining trajectories represent the transmitted subensemble. The removal process of reflected trajectories avoids numerical instabilities arising from node formation in the reactant region, and allows stable long‐time propagation of transmitted trajectories. This method is applied to a two‐dimensional model chemical reaction. Excellent computational results are obtained for the time‐dependent reaction probabilities evaluated by the time integration of the probability flux. © 2014 Wiley Periodicals, Inc.     

Differentiation between Shallow and Deep Charge Trap States on Single Poly(3‐hexylthiophene) Chains through Fluorescence Photon Statistics

Blinking of the photoluminescence (PL) emitted from individual conjugated polymer chains is one of the central observations made by single‐molecule spectroscopy (SMS). Important information, for example regarding excitation energy transfer, can be extracted by evaluating dynamic quenching. However, the nature of trap states, which are responsible for PL quenching, often remains obscured. We present a detailed investigation of the photon statistics of single poly(3‐hexylthiophene) (P3HT) chains obtained by SMS. The photon statistics provide a measure of the number and brightness of independently emitting areas on a single chain. These observables can be followed during blinking. A decrease in PL intensity is shown to be correlated with either 1) a decrease in the average brightness of the emitting sites; or 2) a decrease in the number of emitting regions. We attribute these phenomena to the formation of 1) shallow charge traps, which can weakly affect all emitting areas of a single chain at once; and 2) deep traps, which have a strong effect on small regions within the single chains.     

Systematic calculations of cluster radioactivity half-lives in trans-lead nuclei

In the present work, based on the Wentzel-Kramers-Brillouin (WKB) theory, considering the cluster preformation probability (\begin{document}$ P_{c} $\end{document}), we systematically investigate the cluster radioactivity half-lives of 22 trans-lead nuclei ranging from ²²¹Fr to ²⁴²Cm. When the mass number of the emitted cluster \begin{document}$ A_{c} $\end{document} \begin{document}$ < $\end{document} 28, \begin{document}$P_{c} $\end{document} is obtained by the exponential relationship of \begin{document}$ P_{c} $\end{document} to the α decay preformation probability (\begin{document}$ P_{\alpha} $\end{document}) proposed by R. Blendowskeis \begin{document}$ et $\end{document} \begin{document}$ al. $\end{document} [Phys. Rev. Lett. 61, 1930 (1988)], while \begin{document}$ P_{\alpha} $\end{document} is calculated through the cluster-formation model (CFM). When \begin{document}$ A_{c} $\end{document} \begin{document}$ \ge $\end{document} 28, \begin{document}$ P_{c} $\end{document} is calculated through the charge-number dependence of \begin{document}$ P_{c} $\end{document} on the decay products proposed by Ren \begin{document}$ et $\end{document} \begin{document}$ al. $\end{document} [Phys. Rev. C 70, 034304 (2004)]. The half-lives of cluster radioactivity have been calculated by the density-dependent cluster model [Phys. Rev. C 70, 034304 (2004)] and by the unified formula of half-lives for alpha decay and cluster radioactivity [Phys. Rev. C 78, 044310 (2008)]. For comparison, a universal decay law (UDL) proposed by Qi \begin{document}$ et $\end{document} \begin{document}$ al. $\end{document} [Phys. Rev. C 80, 044326 (2009)], a semi-empirical model for both α decay and cluster radioactivity proposed by Santhosh [J. Phys. G: Nucl. Part. Phys. 35, 085102 (2008)], and a unified formula of half-lives for alpha decay and cluster radioactivity [Phys. Rev. C 78, 044310 (2008)] are also used. The calculated results of our work, Ni's formula , and the UDL can well reproduce the experimental data and are better than those of Santhosh's model. In addition, we extend this model to predict the half-lives for 51 nuclei, whose cluster radioactivity is energetically allowed or observed but not yet quantified in NUBASE2020.     

Nonextensive effects on QCD chiral phase diagram and baryon-number fluctuations within Polyakov-Nambu-Jona-Lasinio model

In this paper, a version of the Polyakov-Nambu-Jona-Lasinio (PNJL) model based on nonextensive statistical mechanics is presented. This new statistics summarizes all possible factors that violate the assumptions of the Boltzmann-Gibbs (BG) statistics to a dimensionless nonextensivity parameter q. Thus, when q tends to 1, it returns to the BG case. Within the nonextensive PNJL model, we found that as q increases, the location of the critical end point (CEP) exhibits non-monotonic behavior. That is, for \begin{document}$ q<1.15 $\end{document}, CEP moves in the direction of lower temperature and larger quark chemical potential. However, for \begin{document}$ q>1.15 $\end{document}, CEP turns to move in the direction of lower temperature and lower quark chemical potential. In addition, we studied the moments of the net-baryon number distribution, that is, variance (\begin{document}$ \sigma^{2} $\end{document}), skewness (S), and kurtosis (κ). Our results are generally consistent with the latest experimental data reported, especially for \begin{document}$ \sqrt{S_{NN}}>19.6\ \mathrm{GeV} $\end{document}, when q is set to \begin{document}$ 1.07 $\end{document}.     

On the impact of IQI on cooperative NOMA with direct links in the presence of imperfect CSI

Cooperative non-orthogonal multiple access (CNOMA) is considered as a promising technique to improve network coverage, reliability and transmission for future wireless communication networks. Meanwhile, transceivers can suffer from a number of hardware imperfections that will significantly reduce their performance, such as phase noise and in-phase/quadrature-phase imbalance (IQI). In this paper, we investigate the effect of in-phase and quadrature-phase imbalance (IQI) on CNOMA with direct links in the presence of imperfect channel state information (ICSI). The outage probability (OP) and throughput expressions are derived to evaluate the performance behaviors of the CNOMA with direct links under the IQI and ICSI imperfections. Theoretical analyzes are verified by Monte Carlo simulation. The effect of the IQI on the CNOMA with the direct links has been studied with different parameters (image rejection ratio (IRR), power allocation) and compared with conventional NOMA to clearly observe the degrading effects of imperfections on the systems. The simulation results demonstrate that the IQI and ICSI have a negative impact on the outage and throughput performance.     

A Theoretical Perspective to Study the Optical Properties of Tetrafluoroborates

In this study, a series of tetrafluoroborates with non-π-conjugated [BF₄] tetrahedra are investigated systematically by first-principles calculations. Theoretical studies demonstrate that tetrafluoroborates with alkali and/or alkaline-earth metals are more favorable for deep-ultraviolet transmission and are comparable to the classical deep-ultraviolet (deep-UV) material, MgF₂. Furthermore, bandgap decrease with the increasing of ionic radii in alkali and/or alkaline-earth metals. Introducing highly polarizable cations with d₁₀-configuration or cations with lone pair electrons into the structure will decrease the bandgaps. The birefringence and second harmonic generation effects are not large enough in tetrafluoroborates because polarizability anisotropy and hyperpolarizability in non-π-conjugated [BF₄] tetrahedra are much smaller than those in π-conjugated groups. However, the second harmonic generation effect for [BF₄] tetrahedra has a higher contribution in comparison with that due to birefringence. To effectively synthesize the borate fluorides or fluorooxoborates in the deep-UV region, raw materials with B−F bonds are preferred.     

广义Khasminskii条件下自变量分段连续型带Poisson随机测度随机微分方程Euler方法的依概率收敛性

针对满足广义Khasminskii条件的由维纳过程和泊松随机测度驱动的自变量分段连续型随机微分方程(EPCASDEs),给出了Euler方法,广义Khasminskii条件比经典条件包容了更多的EPC.ASDEs.现有文献对该类方程的研究成果较少.针对EPCASDEs在广义Khasminskii条件下证明了全局解的存在唯一性,并研究了Euler方法的依概率收敛性.给出了数值算例支持主要结论.     

浅析几类双输入排队系统模型

从矩阵几何解的角度出发,分析了七种类型的Geom/Geom/(Geom/Geom)/H 双输入排队系统.对这几个模型进行了描述,使用拟生灭过程探讨了各类模型的矩阵结构,并给出了其状态转移概率矩阵.