A novel kernel Fisher discriminant analysis: constructing informative kernel by decision tree ensemble for metabolomics data analysis

Large amounts of data from high-throughput metabolomics experiments become commonly more and more complex, which brings an enormous amount of challenges to existing statistical modeling. Thus there is a need to develop statistically efficient approach for mining the underlying metabolite information contained by metabolomics data under investigation. In the work, we developed a novel kernel Fisher discriminant analysis (KFDA) algorithm by constructing an informative kernel based on decision tree ensemble. The constructed kernel can effectively encode the similarities of metabolomics samples between informative metabolites/biomarkers in specific parts of the measurement space. Simultaneously, informative metabolites or potential biomarkers can be successfully discovered by variable importance ranking in the process of building kernel. Moreover, KFDA can also deal with nonlinear relationship in the metabolomics data by such a kernel to some extent. Finally, two real metabolomics datasets together with a simulated data were used to demonstrate the performance of the proposed approach through the comparison of different approaches.     

An efficient route to highly functionalized benzene derivatives by rhodium-catalyzed dimerization of diynes

An intermolecular efficient dimerization of diynes via Rh-catalyzed cycloaddition is presented. This protocol allows for the expedient synthesis of structurally diverse benzene derivatives, which retain an alkyne unit for post-functionalization to realize molecules with potential medicinal value and extended molecular complexity. The transformation is carried out in toluene and employs Rh(COD)₂OTf₃ as the metal source. Diversely decorated diynes tethered by nitrogen atom and ester were compatible with these conditions and furnished substituted benzenes with excellent selectivity.     

浅海小掠射角的海底界面声反向散射模型的简化

在浅海,尤其是负梯度声速剖面和海面较为平静的浅海波导,海底界面反向散射是浅海混响的主要来源.经验散射模型只适用于分析浅海混响平均强度衰减特性,而基于物理机理建立的反向散射模型克服了这一缺陷,但同时也引入了其受地声模型约束的问题.本文结合了海底反射系数的三参数模型,对浅海远场海底反向散射模型进行了简化,以减少地声模型的输入参数.理论分析了海底反射系数的相移参数可以描述海底对声场的散射作用,无需任何海底地声参数的先验知识.通过对海底反向散射模型近似简化,结果表明在临界角附近和甚小掠射角范围内的海底粗糙界面反向散射模型的角度特性和强度特性受海底沉积层的影响不同:在临界角附近,海底反向散射的角度特性受海底反射系数的相移参数加权,而其散射系数则近似与相移参数无关;对于甚小掠射角,海底反向散射的角度特性近似与海底反射系数的相移参数无关,其散射系数则近似与相移参数的4次方成正比.     

Transformation devices with optical nihility media and reduced realizations

Starting from optical nihility media (ONM), we design several intriguing devices with transformation optics method in two dimensions, such as a wave splitter, a concave lens, a field rotator, a concentrator, and an invisibility cloak. Though the extreme anisotropic property of ONM hinders the fabrication of these devices. We demonstrate that those devices could be effectively realized by simplified materials with Fabry–Pérot resonances (FPs) at discrete frequencies. Moreover, we propose a reduced version of simplified materials with FPs to construct a concentrator and a rotator, which is feasible in experimental fabrications. The simulations of total scattering cross-sections confirm their functionalities.     

A nanofiber mat prepared from sulfonated polyaniline for solid-phase extraction of fluoroquinolones from water and biological fluids prior to their quantitation by UPLC-MS/MS

Microchimica Acta - A core-shell structured magnetic covalent organic frameworks of the type Fe3O4@COFs was prepared by using the Fe3O4 nanoparticles as magnetic core, and...     

结构描述符正交化及典型相关分析在饱和醇、醚质谱分类中的应用

结构描述符正交化及典型相关分析在饱和醇、醚质谱分类中的应用;饱和醇醚;模式识别;质谱分类变量;块变量;典型相关分析     

Synthesis of an electro-catalyst based on a cobalt(II) complex with dimethylaminoethylamino-N,N-bis(2-methylene-4-tert-butyl-6-methylphenol)

A catalyst based on [LCo(H₂O)] (1) is formed by the reaction of dimethylaminoethylamino-N,N-bis(2-methylene-4-tert-butyl-6-methyl)phenol (H₂L) with CoBr₂ for electrolytic proton or water reduction. 1 catalyzes hydrogen evolution, both from acetic acid with a turnover frequency (TOF) of 17.9 mol of hydrogen per mole of catalyst per hour at an overpotential of 792 mV (in DMF) and from water with a TOF of 260 mol of hydrogen per mole of catalyst per hour at an overpotential of 889 mV (in buffer, pH 7.0).     

实现粒子布居高效转移的两种激光脉冲时序方案的理论研究

基于最近实验工作的结果(2010 Nat.Phys.6 265)即Danzl等在五能级M型级联系统中分别利用连续型和四光子型受激拉曼绝热通道(stimulated Raman adiabatic passage,STIRAP)实现了将Feshbach态上弱束缚的Cs2有效转移到其振转基态,本文理论研究了两种STIRAP方案实施的基本条件,解析推导系统的准暗态、绝热参数的具体形式并分析其存在的必要性,详细讨论布居转移效率对相关参量的依赖关系.通过比较激光脉冲的时序、中间能级的失谐量和自发辐射率、光场脉冲的幅值等诸多参量的不同影响,讨论方案各自的优缺点,找到了参量优化的方法以实现最高效的粒子布居数转移.与前人的实验结果相比,本文研究表明,实验观测值(约0.60)均低于理论预估最佳值(约0.97)的主要原因是受限于激发态能级的自发辐射率过大.该理论方案还可用于制备量子纠缠态,在量子逻辑门操控、量子信息传输等领域都有潜在的应用.     

Structural features hidden in the degree distributions of topological graphs

on a basic element, vertex degree, of topological graphs, insights are obtained on the structural features hidden in the degree distributions (DD) of saturated hydrocarbons. The investigation shows that the cyclicity and branching features are mainly coded by the different mathematical characteristics of the degree distributions. Surprisingly, the center (or mathematical expectation) of a degree distribution corresponds to the cyclicity of a saturated hydrocarbon, and the dispersion (mean absolute deviation or MAD) around its center of a distribution is a measure of branching. The structural feature such as number of quaternary atoms is also mined out as a special case of branching. The cyclicity and branching information in the present work is with least human intervention, and an interesting thing is that the two features can be unified into the mathematical characteristics of a degree distribution. By the strict mathematical characteristics of a distribution, the structure features within the degree distributions (DD somer domains) are studied. The space spanned by the size (number of carbons), mathematical expectation, and MAD shows some enlightening results. The results also give a new idea on how to model the properties of diverse structures.     

Impersonality of the connectivity index and recomposition of topological indices according to different properties

The connectivity index chi can be regarded as the sum of bond contributions. In this article, boiling point (bp)-oriented contributions for each kind of bond are obtained by decomposing the connectivity indices into ten connectivity character bases and then doing a linear regression between bps and the bases. From the comparison of bp-oriented contributions with the contributions assigned by chi, it can be found that they are very similar in percentage, i.e. the relative importance of each particular kind of bond is nearly the same in the two forms of combinations (one is obtained from the regression with boiling point, and the other is decided by the constructor of the chi index). This coincidence shows an impersonality of chi on bond weighting and may provide us another interpretation of the efficiency of the connectivity index on many quantitative structure-activity/property relationship (QSAR or QSPR) results. However, we also found that chi's weighting formula may not be appropriate for some other properties. In fact, there is no universal weighting formula appropriate for all properties/activities. Recomposition of some topological indices by adjusting the weights upon character bases according to different properties/activities is suggested. This idea of recomposition is applied to the first Zagreb group index M(1) and a large improvement has been achieved.