Cheminformatics in MS-based environmental exposomics: Current achievements and future directions

Compound annotation using MS/MS data is the major bottleneck in interpretation of mass spectrometry data during non-targeted screening and suspect screening exposomics studies. Apart from compound identification using available databases or mass spectral libraries, the true challenge comes when completely new compounds have to be identified. Along with recent advances in MS instrumentation that set grounds to a new revolutionary age in environmental exposomics, a multitude of cheminformatics annotation approaches has been developed. Herein, we review the basic principles of the cutting-edge cheminformatics MS-based approaches employed in eco-exposome annotation.We give a solid background discussing the eco-exposome concept in relation to the advances in MS instrumentation, and define the three crucial cheminformatics tasks used in the eco-exposome annotation: molecular formula assignment, compound prioritization and compound annotation. The basic principles of compound annotation are discussed, which are based on three approaches of utilizing structural information inherent to MS data. These involve direct, indirect and joint annotation approaches. We assess their performance through the ability to annotate eco-exposome constituents. We discuss future perspectives and give directions to new annotation strategies and performance evaluation protocols aiming to solve current issues hampering the incorporation of cheminformatics annotation approaches in regular eco-exposome annotation workflows.     

关于Euler-Maclaurin公式的一个注记

利用梯形公式的余项,将被积函数的二阶导数做幂级数展开,证明了余项是关于求积区间长度的奇数次幂级数.推导出了复合梯形公式的一类渐近展开式,从另一方面印证了Euler-Maclaurin公式.     

一个二进小波变换像空间的再生核函数

1 引言 小波分析是结合泛函分析、应用数学、逼近论、调和分析、广义函数论等数学知识的结晶,具有深刻的理论意义和广泛的应用范围,被称为”数学显微镜”.基于其多分辨分析的特点以及在时、频两域都具有表征信号局部特征的功能,应用它可以解决许多Fourier变换不能解决的难题,为工程应用提供了一种新的、更有效的分析工具[1],由...     

On the Relative Twist Formula of l-adic Sheaves

We propose a conjecture on the relative twist formula of l-adic sheaves, which can be viewed as a generalization of Kato—Saito's conjecture. We verify this conjecture under some transversal assumptions. We also define a relative cohomological characteristic class and prove that its formation is compatible with proper push-forward. A conjectural relation is also given between the relative twist formula and the relative cohomological characteristic class.     

Vertex correction and conductivity in 2D Dirac-like systems with non-conserving spin disorder

We determine the classical diffusion of two dimensional Dirac-like quasiparticles, in the presence of conserving spin disorder (scattering off electric impurities) and non-conserving spin disorder (scattering off magnetic impurities). We use the Kubo formula for the conductivity tensor and employ diagrammatic perturbation theory to calculate the vertex correction and the renormalisation of the current operator for both electric and magnetic scattering. Scattering off electric impurities is isotropic and the current operator renormalised to two times the bare current operator irrespective of the direction of the dynamics, as usual for Dirac-like fermions. For magnetic scattering the renormalisation of the current operator depends on the direction of the dynamics and on the polarisation of the magnetic impurities, making the system anisotropic. We calculate the anisotropic magnetoresistance (AMR) and analyse it as a function of the ratio of the strength of the electric to the magnetic scattering potentials, for short range Gaussian correlation.     

Comparative study of optical analysis methods for thin films

Three popular optical analysis methods (the transfer-matrix method, the Tinkham formula, and Beer's law) have been used for analyzing the optical spectra of thin films. While the transfer-matrix method is an accurate method, the Tinkham formula and Beer's law are approximate methods. Here we investigated the three methods using measured transmittance spectra of insulating transition-metal dichalcogenide (TMD) thin films on a quartz substrate. Three different semiconducting 2H-TMD systems (MoS₂, MoSe₂, and MoTe₂) were measured and analyzed. The optical conductivities obtained from the measured transmittance spectra using the transfer-matrix method and Tinkham formula and the absorption coefficients obtained using the transfer-matrix method and Beer's law were compared. The comparisons show some discrepancies. The reasons for the discrepancies between the results obtained via the two different methods were examined and the application limitations of the Tinkham formula and Beer's law were discussed.     

Multi-variable special polynomials using an operator ordering method

Using an operator ordering method for some commutative superposition operators, we introduce two new multi-variable special polynomials and their generating functions, and present some new operator identities and integral formulas involving the two special polynomials. Instead of calculating complicated partial differential, we use the special polynomials and their generating functions to concisely address the normalization, photocount distributions and Wigner distributions of several quantum states that can be realized physically, the results of which provide real convenience for further investigating the properties and applications of these states.     

考虑塑性变形发展程度系数的RC梁开裂弯矩改进计算公式

针对RC梁开裂荷载计算方法尚未统一的现状,首先,结合18根RC梁试验数据对比了已有的6种RC梁开裂弯矩计算公式,发现开裂弯矩理论计算值与试验值的偏差大小和混凝土强度有关;然后,通过提出塑性变形发展程度系数k,推导新的RC梁开裂弯矩计算公式,并进一步基于k值和塑性影响系数计算值γ_k进行改进;最后,选取12根RC试验梁验证改进公式的准确性,证明改进公式的计算值与试验值吻合更好且偏于安全。     

Synthesis, Structure and Geometrical Calculation of a Novel Co-crystal of {[4-Bromo-2-(benzimidazol-2-yl)phenolato][2- (1-butylbenzimidazol-2-yl)phenolato]zinc(Ⅱ)] and Bis[μ-2- (1- butylbenzimidazol-2-yl)phenolato]- 1κN3: 2κO; 1κO:2κN3-bis{[2-(1-butylbenzimidazol-2-yl)phenolato-κ2N3,O]zinc(Ⅱ)}

The title compound has been synthesized and characterized crystallographically. It is a co-crystal consisting of two different neutral zinc(Ⅱ) complexes with Hbpbm (Hbpbm = 4-bromo-2-(benzimidazol-2-yl)phenol) and Hnpbm (Hnpbm = 2-(1-butylbenzimidazol-2-yl)phenol).One is a monomeric mixed-ligand complex of [Zn(bpbm)(npbm)] 1 and the other a dimer of[Zn2(npbm)4] 2 with their ratio of 2:1. Thus the overall formula for the title compound is 21·2.Adjacent 1 and 2 are connected to each other by intermolecular hydrogen bonding interactions in the lattice. The crystal data: monoclinic, space group P21/c, a= 15.0141(12), b = 20.9941(17), c =18.4686(15) (A), β = 97.445(2)°, V= 5772.4(8) (A)3, Mr= 2429.68, Z = 2, Dc = 1.398 g/cm3,μ = 1.579mm-1, F(000) = 2504, R = 0.0637 and wR = 0.1771 for 6464 observed reflections (I＞ 2σ(Ⅰ)). The geometrical structure for 1 has also been theoretically optimized and compared with the experimental one.     

Relationships among Preparative Technique,Phase Composition and Bending Strength of Bauxite Porcelain

1 INTRODUCTION Bauxite porcelain is a novel “K2O–Al2O3–SiO2” system ceramic by using sintered bauxite, clay and potash feldspar and albite as the main raw materials with the Al2O3’s content of 50%～60(massfraction). Compared to the traditional“K2O–Al2O3–SiO2” feldspar porcelain by using quartz, bolus alb and potash feldspar and albite as the main raw materials, the bauxite porcelain possesses such advantages as high mechanical strength, excellent electrical insula- tion prop…