Fluoxetine Hydrochloride的NMR数据解析

由美国Lilly公司开发的第二代抗抑郁症药物盐酸氟西汀（Fluoxetine hydrochloride），属于选择性5-羟色胺再摄取抑制剂（SSRI），除了用于治疗各类抑郁症，包括轻性或重性抑郁症，尤宜用于老年性抑郁症之外，对于强迫症、惊恐发作、贪食症、经前期焦虑等亦有很好疗效. Fluoxetine hydrochloride是一种双环化合物，与传统的三环类、杂环类或单胺氧化酶抑制剂抗抑郁药相比，具有疗效好、不良反应轻而少，安全性高、耐受性好等特点，目前已作为一线的抗抑郁药得到广泛应用. 本文对Fluoxetine hydrochloride进行了¹H NMR和¹³C NMR检测，并通过DEPT和¹H-¹H COSY、HMBC、HSQC等2D NMR技术对其¹H NMR和¹³C NMR数据进行了较为详细的解析和比文献[1]更为全面的NMR归属，为以后的分析鉴定提供更完善的依据.     

Assignment of phycocyanobilin in HMPT using triple resonance experiments

A complete assignment of all resonances of a small organic molecule is a prerequisite for a structure determination using NMR spectroscopy. This is conventionally obtained using a well‐established strategy based on COSY, HMQC and HMBC spectra. In case of phycocyanobilin (PCB) in HMPT this strategy was unsuccessful due to the symmetry of the molecule and extreme signal overlap. Since ¹³C and ¹⁵N labeled material was available, an alternative strategy for resonance assignment was used. Triple resonance experiments derived from experiments conventionally performed for proteins are sensitive and easy to analyze. Their application led to a complete and unambiguous assignment using three types of experiments. Copyright © 2011 John Wiley & Sons, Ltd.     

Comparison of Lagrangian bounds for one class of generalized assignment problems

Classical and modified Lagrangian bounds for the optimal value of optimization problems with a double decomposable structure are examined. For the class of generalized assignment problems, this property of constraints is used to design a Benders algorithm for solving the modified dual problem. Numerical results are presented that compare the quality of classical and modified bounds.     

Competence-driven project portfolio selection,scheduling and staff assignment

This paper presents a new model for project portfolio selection, paying specific attention to competence development. The model seeks to maximize a weighted average of economic gains from projects and strategic gains from the increment of desirable competencies. As a sub-problem, scheduling and staff assignment for a candidate set of selected projects must also be optimized. We provide a nonlinear mixed-integer program formulation for the overall problem, and then propose heuristic solution techniques composed of (1) a greedy heuristic for the scheduling and staff assignment part, and (2) two (alternative) metaheuristics for the project selection part. The paper outlines experimental results on a real-world application provided by the E-Commerce Competence Center Austria and, for a slightly simplified instance, presents comparisons with the exact solution computed by CPLEX.     

NMR assignment and characterization of proton exchange of the ellagitannin granatin B

Granatin B, a complex ellagitannin extracted from pomegranate fruit, has two equilibrating isomers, form a and form b. A full ensemble of proton and carbon‐13 NMR methods over a wide range of temperature enabled a complete assignment of the more abundant isomer and showed it to be form b. This result is based on the NMR data for granatin alone and agrees with the previous determinations which were based on a combination of chemical methods and a partial assignment of the NMR spectra. The new NMR spectra also yield exchange rates for the hydroxyl protons as a function of temperature. A molecular model involving hydrogen bonding provides an explanation for the exchange data. Copyright © 2010 John Wiley & Sons, Ltd.     

A survey of berth allocation and quay crane scheduling problems in container terminals

Due to the variety of technical equipments and terminal layouts, research has produced a multitude of optimization models for seaside operations planning in container terminals. To provide a support in modeling problem characteristics and in suggesting applicable algorithms this paper reviews the relevant literature. For this purpose new classification schemes for berth allocation problems and quay crane scheduling problems are developed. Particular focus is put on integrated solution approaches which receive increasing importance for the terminal management.     

限位排序的若干结果

In this paper,we first consider the position restriction scheduling problems on a single machine.The problems have been solved in certain special cases,especially for those obtained by restricting the processing time pj=1.We introduce the bipartite matching algorithm to provide some polynomial-time algorithms to solve them.Then we further consider a problem on unrelated processors.     

利用最小调整法求解特殊的二维0-1规划

具有特殊约束的二维0-1规划的实际应用广泛,在解法中多是应用传统算法,或是在它基础上进行改进,但是此类解法计算繁琐不易推广.针对这种情形,本文引入最小调整法处理此类问题,并将其与传统算法进行对比,充分展示了该方法的优越性,呈现出灵活、方便、简单、易行的特点.通过举例验证了方法的有效性.     

Characteristics of Good Meta-Heuristic Algorithms for the Frequency Assignment Problem

Most writers on frequency assignment algorithms have described the details of a single algorithm, and evaluated the algorithm on selected data sets. There has been relatively little emphasis on describing the common features that are important if an algorithm is to have good performance. This paper describes the key features, with particular emphasis on algorithms for weighted fixed spectrum problems. The use of algorithms handling weighted constraints has become increasingly common in recent years. The advantages and disadvantages of weighting constraints are demonstrated.     

The Böhm–Bawerk horse market: a cooperative analysis

Single–valued solutions for the case of two-sided market games without product differentiation, also known as Böhm–Bawerk horse market games, are analyzed. The nucleolus is proved to coincide with the τ value, and is thus the midpoint of the core. The Shapley value is in the core only if the game is a square glove market, and in this case also coincides with the two aforementioned solutions.Institutional support from research grants BEC 2002-00642, FEDER and SGR2001-0029 is gratefully acknowledged