咪喹莫特的波谱学数据与结构表征

对咪喹莫特的红外(IR)、紫外(UV)、质谱(MS)、氢-氢相关谱(^1H--^1H COSY)、碳氢相关谱(HMQC)、碳氢远程相关谱(HMBC)予以解析并进行了报道。对所有的^1H NMR、^13C NMR谱的信号进行了归属；讨论了质谱的主要碎片离子的可能的裂解方式和红外特征吸收峰所对应的官能团的振动形式。     

Minimum energy configurations on a toric lattice as a quadratic assignment problem

We consider three known bounds for the quadratic assignment problem (QAP): an eigenvalue, a convex quadratic programming (CQP), and a semidefinite programming (SDP) bound. Since the last two bounds were not compared directly before, we prove that the SDP bound is stronger than the CQP bound. We then apply these to improve known bounds on a discrete energy minimization problem, reformulated as a QAP, which aims to minimize the potential energy between repulsive particles on a toric grid. Thus we are able to prove optimality for several configurations of particles and grid sizes, complementing earlier results by Bouman et al. (2013). The semidefinite programs in question are too large to solve without pre-processing, and we use a symmetry reduction method by Permenter and Parrilo (2020) to make computation of the SDP bounds possible.     

Strategies for measurements of pseudocontact shifts in protein NMR spectroscopy.

Paramagnetic metal ions bound to proteins generate a dipolar field that can be accurately probed by pseudocontact shifts (PCS) displayed by the protein's nuclear spins. PCS are highly useful for determining the coordinates of individual spins in the molecule and for rapid structure determinations of entire protein-protein and protein-ligand complexes. However, PCS measurements require reliable resonance assignments for the molecule in its paramagnetic state and in a diamagnetic reference state. This article discusses different approaches for pairwise resonance assignments, with emphasis on a strategy which exploits chemical exchange between the two states.     

The alternating basis algorithm for assignment problems

The purpose of this paper is to present a new primal extreme point algorithm for solving assignment problems which both circumvents and exploits degeneracy. The algorithm is based on the observation that the degeneracy difficulties of the simplex method result from the unnecessary inspection of alternative basis representations of the extreme points. This paper characterizes a subsetQ of all bases that are capable of leading to an optimal solution to the problem if one exists. Using this characterization, an extreme point algorithm is developed which considers only those bases inQ. Computational results disclose that the new algorithm is substantially more efficient than previously developed primal and primal-dual extreme point (simplex) methods for assignment problems.     

Infrared intensities of liquids XXV: Dielectric constants, molar polarizabilities and integrated intensities of liquid toluene at 25 °C between 4800 and 400 cm

The main purpose of this paper is to present accurate infrared integrated intensities of liquid toluene, C₆H₅CH₃, at 25 °C. Also presented are the decadic molar absorption coefficients, E_m, the real and imaginary dielectric constants, ε′ and ε″, and the real and imaginary molar polarizabilities, ^′_m and ^″_m. Integrated intensities were determined as C_j, the area under bands in the spectrum, for all bands between 4800 and 440 cm⁻¹. The contributions from the different bands were separated by fitting the spectrum with classical damped harmonic oscillator bands. The uncertainties in the integrated intensities of most bands are estimated to be 5–10%, with the uncertainties in very weak bands and in shoulders possibly up to 100%. The intensity that should be assigned to the fundamentals is more difficult to estimate due to Fermi resonance with overtone and combination bands, and a best estimate is given. The integrated intensities of the fundamental vibrations and the corresponding transition dipole moments are summarized and are compared with literature values for the gas.     

An Ant Colony Optimisation algorithm for solving the asymmetric traffic assignment problem

In this paper we propose an Ant Colony Optimisation (ACO) algorithm for defining the signal settings on urban networks following a local approach. This consists in optimising the signal settings of each intersection of an urban network as a function only of traffic flows at the accesses to the same intersection, taking account of the effects of signal settings on costs and on user route choices. This problem, also known as Local Optimisation of Signal Settings (LOSS), has been widely studied in the literature and can be formulated as an asymmetric assignment problem. The proposed ACO algorithm is based on two kinds of behaviour of artificial ants which allow the LOSS problem to be solved: traditional behaviour based on the response to pheromones for simulating user route choice, and innovative behaviour based on the pressure of an ant stream for solving the signal setting definition problem. Our results on real-scale networks show that the proposed approach allows the solution to be obtained in less time but with the same accuracy as in traditional MSA (Method of Successive Averages) approaches.     

Combined Path and Maximum Empty Static Routing Algorithms with Wavelength Assignment for Future Transport Networks

Abstract

In this article, two static routing algorithms have been proposed and compared to some of the existing algorithms on the basis of blocking probability. The two proposed static routing and wavelength assignment algorithms reduce the blocking probability to maximize the utilization of the network. All of these algorithms are analyzed and compared with four wavelength assignment schemes, which are first-fit, random, most used, and least used. It is shown that our proposed static algorithms give the best performance for first-fit wavelength assignment and most used wavelength assignment strategies with reduced complexity. For least used wavelength assignment and random wavelength assignment, 1 fixed and 2 alternate routing algorithm gives the lowest blocking probability.     

基于咔唑-靛红双-硫代碳酰腙衍生物的NMR研究

采用多种核磁共振（NMR）技术（包括¹H NMR、¹³C NMR、¹H-¹H COSY、¹H-¹³C HSQC、¹H-¹³C HMBC），对基于咔唑-靛红双-硫代碳酰腙新型衍生物2，即1-[（3Z）-2-氧代吲哚-3-亚基]-5-[（9-己基-3-咔唑基）亚基]硫代碳酰腙的¹H和¹³C NMR信号进行了全归属，确定了其结构．     

Identification of metabolites in coriander seeds (Coriandrum Sativum L.) aided by ultrahigh resolution total correlation NMR spectroscopy

NMR is a fast method for obtaining a holistic snapshot of the metabolome and also offers quantitative information without separating the compounds present in a complex mixture. Identification of the metabolites present in a plant extract sample is a crucial step for all plant metabolomics studies. In the present work, we used various two dimensional (2D) NMR methods such as J-resolved NMR, total correlation spectroscopy (TOCSY), and heteronuclear single quantum coherence sensitivity enhanced NMR spectroscopy for the identification of 36 common metabolites present in Coriandrum sativum L. seed extract. The identified metabolites belong to the following classes: organic acids, amino acids, and carbohydrates. ¹H NMR spectra of such complex mixtures in general display tremendous signal overlap due to the presence of a large number of metabolites with closely resonating multiplet signals. This signal overlapping leads to ambiguity in an assignment, and hence, identification of metabolites becomes tedious or impossible in many cases. Therefore, the utility of pure-shift proton spectrum along the indirect (F₁) dimension of the F₁-PSYCHE-TOCSY spectrum is demonstrated for overcoming ambiguity in assignment of metabolites in crowded spectral regions from Coriandrum sativum L. seed extract sample. Because pure-shift NMR methods yield ultrahigh resolution spectrum (i.e., a singlet peak per chemical site) along one or more dimensions, such spectra provide better identification of metabolites compared with regular 2D TOCSY where signal overlap and peak distortions lead to ambiguity in the assignment. Nine metabolites were unambiguously assigned by pure-shift F₁-PSYCHE-TOCSY spectrum, which was unresolved in regular TOCSY spectrum.