Prediction of human dietary δ15N intake from standardised food records: validity and precision of single meal and 24-h diet data

Natural stable isotope ratios (δ¹⁵N) of humans can be used for nutritional analyses and dietary reconstruction of modern and historic individuals and populations. Information about an individual’s metabolic state can be obtained by comparison of tissue and dietary δ¹⁵N. Different methods have been used to estimate dietary δ¹⁵N in the past; however, the validity of such predictions has not been compared to experimental values. For a total of 56 meals and 21 samples of 24-h diets, predicted and experimental δ¹⁵N values were compared. The δ¹⁵N values were predicted from self-recorded food intake and compared with experimental δ¹⁵N values. Predicted and experimental δ¹⁵N values were in good agreement for meals and preparations (r?=?0.89, p?r?=?0.76, p?δ¹⁵N was mainly determined by the amount of fish, whereas the contribution of meat to dietary δ¹⁵N values was less pronounced. Prediction of human dietary δ¹⁵N values using standardised food records and representative δ¹⁵N data sets yields reliable data for dietary δ¹⁵N intake. A differentiated analysis of the primary protein sources is necessary when relating the proportion of animal-derived protein in the diet by δ¹⁵N analysis.     

Acid‐base properties and supramolecular structure of N‐[(hydroxymethyl)triazolyl]triflamides: DFT,ab initio,and FTIR study

For N‐{[2‐(hydroxymethyl)‐2H‐1,2,3‐triazolyl‐4‐yl]methyl}triflamide 1 , N‐{[2‐(hydroxymethyl)‐2H‐1,2,3‐triazolyl‐4‐yl]methyl}‐N‐phenyltriflamide 2 , and N,N‐bis{[2‐(hydroxymethyl)‐2H‐1,2,3‐triazolyl‐4‐yl]methyl}triflamide 3 , the proton affinities of the triazole nitrogen atoms and the hydroxy and sulfonyl oxygen atoms as well as the energies of formation of the conformers with intramolecular H‐bonds and dimers with intermolecular NH?N, OH?N, OH?O═S, and NH?O═S H‐bonds were calculated by density functional theory and second‐order Møller‐Plesset perturbation methods. Quantum Theory of Atoms in Molecules analysis was performed to investigate the nature of H‐bonds. According to Fourier transform infrared spectroscopy, in CH₂Cl₂ solution, the monomeric molecules of 1 to 3 exist in the equilibrium with cyclic dimers having the OH?N hydrogen bonds.     

非结构网格质量对梯度重构及无粘流动模拟精度的影响

综合利用理论分析和数值测试手段,研究了非结构格心型有限体积离散中梯度重构算法的计算精度,分别给出了非结构算法中常用的基于Green-Gauss公式(GG方法)和基于Least squares方法(LSQ方法)的梯度重构方法达到至少一阶精度的条件。其中,GG方法在面积分低阶项不能互相抵消的情况下,要求面心插值精度达到至少二阶;而LSQ方法对于任意网格均能实现梯度重构一阶精度。在各向同性网格上的梯度重构精度数值测试验证了数学推导结论;进一步通过制造解方法量化无粘流动数值离散误差,结合网格收敛性测试研究了网格质量(网格点随机扰动、网格弯曲度和网格倾斜度等因素)以及网格类型(三角形和四边形)对无粘流动模拟精度的影响,验证了理论分析结论。     

Theoretical and spectroscopic studies of 5‐aminoorotic acid and its new lanthanide(III) complexes

The complexes of cerium(III) and neodymium(III) were synthesized by reaction of the respective inorganic salts with 5‐aminoorotic acid (H₄L) in amounts equal to the metal:ligand molar ratio of 1:3. The structures of the final complexes were determined by means of spectral (IR, Raman, ¹H NMR and ¹³C NMR) and elemental analysis. Significant differences in the IR spectra of the complexes were observed as compared to the spectrum of the ligand. A comparative analysis of the Raman spectra of the complexes with that of the free H₄L allowed a straightforward assignment of the vibrations of the ligand groups involved in coordination. The geometry of H₄L was computed and optimized for the first time with the Gaussian03 program using the B3PW91/6‐311++G**, B3PW91/LANL2DZ, B3LYP/6‐311++G** and B3LYP/LANL2DZ methods. The experimental IR and Raman bands of the ligand were assigned to normal modes on the basis of DFT calculations. The vibrational analysis performed for the studied species, H₄L and its complexes, helped to explain the vibrational behavior of the ligand vibrational modes sensitive to interaction with the lanthanides. The vibrational study gave evidence for the coordination mode of the ligand to lanthanide ions and was in agreement with the other theoretical prediction. Copyright © 2006 John Wiley & Sons, Ltd.     

螺栓扭矩系数影响因素的试验研究

在螺栓连接结构中,为保证连接的可靠性,必须为螺栓提供合适的预紧力。工程中通常采用扭矩法装配螺栓连接结构,因此需要确定预紧力与扭矩之间的关系(即扭矩系数),以施加合适的装配扭矩。本文对输电塔中常用的M16镀锌螺栓进行预紧力试验研究,测试分析了螺栓强度等级、有无垫圈和有无润滑对螺栓连接副扭矩系数的影响。研究结果表明,高强度螺栓比普通螺栓的扭矩系数小,数据离散性也小;无垫圈的螺栓比有垫圈的螺栓扭矩系数小,但数据离散性大;有润滑的螺栓比无润滑的螺栓扭矩系数小,数据离散性也小。本文同时探讨了如何控制、调整扭矩系数,以及螺栓连接中要注意的问题,为设计和施工单位提供参考。     

3D-QSAR and Docking Studies of Pyrido[2,3-d]pyrimidine Derivatives as Wee1 Inhibitors

In order to investigate the inhibiting mechanism and obtain some helpful information for de-signing functional inhibitors against Wee1, three-dimensional quantitative structure-activity relationship (3D-QSAR) and docking studies have been performed on 45 pyrido[2,3-d] pyrim-idine derivatives acting as Wee1 inhibitors. Two optimal 3D-QSAR models with significant statistical quality and satisfactory predictive ability were established, including the CoMFA model (q²=0.707, R²=0.964) and CoMSIA model (q²=0.645, R²=0.972). The external val-idation indicated that both CoMFA and CoMSIA models were quite robust and had high predictive power with the predictive correlation coefficient values of 0.707 and 0.794, essen-tial parameter r²_m values of 0.792 and 0.826, the leave-one-out r²_m(LOO) values of 0.781 and 0.809, r²_m(overall) values of 0.787 and 0.810, respectively. Moreover, the appropriate binding orientations and conformations of these compounds interacting with Wee1 were revealed by the docking studies. Based on the CoMFA and CoMSIA contour maps and docking analyses, several key structural requirements of these compounds responsible for inhibitory activity were identified as follows: simultaneously introducing high electropositive groups to the sub-stituents R1 and R5 may increase the activity, the substituent R2 should be smaller bulky and higher electronegative, moderate-size and strong electron-withdrawing groups for the substituent R3 is advantageous to the activity, but the substituent X should be medium-size and hydrophilic. These theoretical results help to understand the action mechanism and design novel potential Wee1 inhibitors.     

假说在探究学习中的应用

探究学习是体现新课程理念的一种新的学习方式。而建立假说又是开展探究学习的核心环节。文中从4个方面简述了建立假说的方法,然后又列举了3种类型的案例,具体说明了假说在探究学习中的应用。     

羟基磷酸铜催化剂催化羟化苯酚动力学研究

利用初始反应速率动力学方法研究以过氧化氢为氧化剂.羟基磷酸铜为催化剂催化氧化苯酚的动力学.对催化剂的用量、过氧化氢和苯酚浓度以及温度的影响进行了仔细研究.反应物和催化剂对该反应都是一级的,表观活化能为12kJ/mol.在考虑到所有的吸附平衡后.给出了相应的动力学公式.     

含局部焊接细节的钢桁架结构静动力响应实验研究

从考虑损伤的结构有限元模拟的研究需要出发,对考虑焊连接细节构造的钢桁架结构试样进行了结构动力特性及特定载荷下的静力响应实验研究。文中给出了对试样结构进行动力特性测试和结构整体与局部应力分布状态的测试结果及其分析,并将有限元计算的结果与测试结果进行了对比分析。研究结果表明：结构动力特性的计算结果和测试值比较接近,存在的误差主要来自于边界条件的不确定性和可能的材料不均匀性;边界约束的形式对结构名义应力的分布有明显的影响,但对于焊接细节处的热点应力分布的影响很小。实验中所关注部位的热点应力在均布载荷作用下随载荷级别的提高,应力值由下翼缘的中间向两边增大,在焊缝附近有应力突变。     

秦岭公路隧道2号竖井地应力与岩爆分析

利用水平圆柱形激波管对激波驱动的可压缩性气固两相流进行了试验研究. 利用压电式压力传感器、电荷放大器、示波器及计算机组成的压力信号测试系统, 对激波 与颗粒作用前后的气相参数进行测量及分析. 试验中测得了激波在管中的传播速 度, 波后气流的压力, 反射激波、透射激波的压力和速度等. 分别考察颗粒、装载 比、驱动气源以及入射激波马赫数等因素的差异对气相参数的影响. 试验结果表明: 激波与颗粒群相互作用时, 会产生反射激波和透射激波, 其强度与驱动气源、颗粒大小、颗粒装载比等参数有关; 激波衰减率随着装载比、马赫数的增大而减小. 研究指出, 在颗粒群被激波加速的初始阶段, 颗粒间的弹性碰撞起着重要的作用.