Measurement of the sign and the magnitude of heteronuclear coupling constants from spin-state-edited J-cross-polarization NMR experiments

New spin-state-selective (S3) NMR pulse sequences exclusively applying cross-polarization schemes to achieve optimum homonuclear and heteronuclear 1H-X coherence transfer are reported for the simple and accurate measurement of the magnitude and sign of heteronuclear coupling constants for samples at natural abundance. The proposed spin-edited HCP-TOCSY experiments are based on clean heteronuclear S3 excitation, generated by simultaneous co-addition of two independent in-phase and anti-phase components created during the mixing heteronuclear J-cross-polarization (HCP) step, which is finally transferred to other protons by a conventional homonuclear TOCSY mechanism. Selective 1D and non-selective 2D approaches for the easy determination of long-range proton-carbon and proton-nitrogen coupling constants on any protonated and non-protonated heteronuclei are presented and discussed for several organic molecules.     

Molecular conformation search by distance matrix perturbations

Three-dimensional molecular structure is fundamental in chemical function identification and computer-aided drug design. The enumeration of a small number of feasible conformations provides a rigorous way to determine the optimal or a few acceptable conformations. Our contribution concerns a heuristic enhancement of a method based on distance geometry, typically in relation with experiments of the NMR type. Distance geometry has been approached by different viewpoints; ours is expected to help in several subtasks arising in the process that determines 3D structure from distance information. More precisely, the input to our algorithm consists of a set of approximate distances of varying precision; some are specified by the covalent structure and others by Nuclear Magnetic Resonance (NMR) experiments (or X-ray crystallography which, however, requires crystallization). The output is a valid tertiary structure in a specified neighborhood of the input. Our approach should help in detecting outliers of the NMR experiments, and handles inputs with partial information. Moreover, our technique is able to bound the number of degrees of freedom of the conformation manifold. We have used numerical linear algebra algorithms for reasons of speed, and because they are well-implemented, fully documented and widely available. Our main tools include, besides distance matrices, structure-preserving matrix perturbations for minimizing singular values. Our MATLAB (or SCILAB) implementation is described and illustrated.AMS subject Classification: 92E10 Molecular structure, 92C40 Biochemistry, molecular biology, 65F15 Eigenvalues, eigenvectors, 15A18 Eigenvalues, singular values, and eigenvectors     

Resistance distance and Laplacian spectrum

The resistance distance r _ij between two vertices v _i and v _j of a (connected, molecular) graph G is equal to the resistance between the respective two points of an electrical network, constructed so as to correspond to G, such that the resistance of any two adjacent points is unity. We show how the matrix elements r _ij can be expressed in terms of the Laplacian eigenvalues and eigenvectors of G. In addition, we determine certain properties of the resistance matrix R=||r _ij ||. AcknowledgementsThis research was supported by the Natural Science Foundation of China and Fujian Province, and by the Ministry of Sciences, Technologies and Development of Serbia, within Project no. 1389. The authors thank Douglas J. Klein (Galveston) for useful comments.     

Electron density distribution in potassium bis -(carbonato)cuprate(II)

The electron density distribution in potassiumbis-(carbonato)cuprate(II) has been analyzed using x-ray diffraction data from an earlier structure determination. While the copper-ligand geometry is close to square planar the deformation density near the metal is strongly asymmetric. There are local maxima near the copper atom along the line of the Cu-K vectors. These resemble features found in corresponding regions in normal length metal-metal bonds. The observation is consistent with the long range nature of the Coulomb potential associated with the potassium ion.     

Data loci in algebraic optimization

We consider parametric optimization problems from an algebraic viewpoint. The idea is to find all of the critical points of an objective function thereby determining a global optimum. For generic parameters (data) in the objective function the number of critical points remains constant. This number is known as the algebraic degree of an optimization problem. In this article, we go further by considering the inverse problem of finding parameters of the objective function so it gives rise to critical points exhibiting a special structure. For example if the critical point is in the singular locus, has some symmetry, or satisfies some other algebraic property. Our main result is a theorem describing such parameters.     

Extragradient and extrapolation methods with generalized Bregman distances for saddle point problems

In this paper, we introduce two Bregman-type algorithmic frameworks to generalize the extragradient and extrapolation methods. With the help of relative Lipschitzness and the Bregman distance tool, the iteration properties of the proposed frameworks are analyzed. As applied to smooth convex-concave saddle point problems, our theory rediscovers the main results in Mokhtari et al. (2020) [14] for wider frameworks under weaker assumptions via a conceptually different approach.     

Oriented energy,nearness and fault diagnosis

This paper describes why the k-dimension maximal oriented energy subspace of the measurable voltage-change matrix id the optimal feature to locate faults in a population of circuits. The paper elaborately designs a "nearness" concept, which is used to construct a fault candidate set in a small size, and proposes a maximal nearness criterion. On the basis of these, the paper presents a novel algorithm to efficiently improve the accuracy and speed of fault locating.     

基于测地线距离和正交投影的端元提取算法

端元提取是高光谱遥感图像混合像元分解的关键步骤。传统线性端元提取方法忽略了像元内地物的非线性混合因素,制约了混合像元分解精度的提升。针对高光谱图像数据的非线性结构,提出一种基于测地线距离的正交投影端元提取算法,将测地线距离引入端元单体提取过程,利用正交投影方法逐个提取端元。为了降低测地线距离计算量,在端元提取前先利用自动目标生成方法和无约束最小二乘法对原始高光谱数据进行数据约减。模拟和真实高光谱图像实验表明,该方法能够表征光谱数据中非线性因素,端元提取结果优于传统自动目标生成端元提取方法。     

土壤中红外光谱库支持下的局部建模集优化

土壤中红外（MIR）光谱能快速、无污染、低成本地估算土壤有机碳等理化属性。随着各种尺度土壤光谱库的建立,使用其进行快速土壤分析引起广泛关注,但光谱库的通用模型在局部尺度上的预测效果不理想。开发“局部化”光谱建模方法是提高土壤光谱库性能的有效途径。本文提出了一种新的方法,通过光谱相似度计算和建模子集构建,旨在从库中快速建立最优局部建模集以提高预测精度。比较了欧氏、马氏、余弦三种距离算法衡量待测样本与库样本之间的相似度并生成距离矩阵;使用连续统去除法从距离矩阵中提取库容曲线中的特征点。利用偏最小二乘回归建立土壤MIR光谱与有机碳含量间的定量关系。结果表明,三种距离算法结合连续统去除得到的第一特征点均可得到较佳的预测精度。马氏距离不仅模型精度最高（R² = 0.764,RMSE = 1.021%）而且用到的库样本数最少（14%库容）。本方法可改善MIR光谱分析的成本效率并能提高局部尺度的预测能力。     

Design of compact two-port dual-band dual-polarized MIMO antenna for CBRS and WLAN sub-6-GHz applications

This communication presents a compact field de-correlation lines integrated dual band with dual-polarized (LP & CP) multiple-input multiple-output (MIMO) antenna for the fifth generation (5G) sub-6-GHz wireless communication systems. Dual working bandwidths, smaller interelement gaps, and superior isolation within the MIMO components are the distinguishing characteristics that give the proposed MIMO system an aspect of novelty. The modeled MIMO antenna has compact configurations of 20 × 21 × 0.8 mm³. The unit cell consists of a microstrip feed line with optimized rectangular slots branches etched from the radiated patch. The MIMO module is generated by the antiparallel replication of a single unit cell. To enhance the isolation, two rectangular slots are incorporated on the patch between the unit elements, which act as field de-correlation lines. The MIMO identity is supported by diversity performance calculations in terms of ECC, DG, and TARC. Simulated and measured counterparts are found in the agreement.