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。     

Distance distributions and dynamics of a zinc finger peptide from fluorescence resonance energy transfer measurements

Time-resolved fluorescence resonance energy transfer (FRET) measurements were used to measure distance distributions and intramolecular dynamics (site-to-site diffusion) of a 28-residue single-domain zinc finger peptide in the absence and presence of zinc ion. Energy transfer was measured between TRP₁₄ and a N-terminal DNS group. As expected, the TRP-to-DNS distance distribution for zinc-bound peptide is shorter and narrower (R _av=11.2 Å,hw=2.8 Å) than the metal-free peptide (R _av=20.1 Å,hw=14.5 Å). The degree of mutual donor-to-acceptor diffusion (D) was also determined for these distributions. For zinc-bound peptide there is no detectible diffusion (D0.2 Ų/ns), whereas for metal-free peptide a considerable amount of motion is occurring between the donor and the acceptor (D=12 Ų/ns). These results indicate that the zinc-bound peptide folds into a unique, well-defined conformation, whereas the metal-free conformation is flexible and rapidly changing. The absence of detectible mutual site-to-site diffusion between the donor and the acceptor in the metal-bound zinc finger peptide indicates that intramolecular motion is essentially frozen out, on the FRET time scale, as a consequence of zinc coordination.Dedicated to the memory of Barbara D. Wells.     

ELASTIC BEHAVIOR OF PROTEIN-LIKE SINGLE CHAIN

The conformational properties and elastic behaviors of protein-like single chains in the process of tensile elongation were investigated by means of Monte Carlo method. The sequences of protein-like single chains contain two types of residues: hydrophobic (H) and hydrophilic (P). The average conformations and thermodynamics statistical properties of protein-like single chains with various elongation ratio λ were calculated. It was found that the mean-square end-to-end distance r increases with elongation ratio,λ. The tensor eigenvalues ratio of : decreases with elongation ratio λ for short (HP)x protein-like polymers, however, the ratio of : increases with elongation ratioλ,especially for long (H)x sequence. Average energy per bond increases with elongation ratioλ, especially for(H)x protein-like single chains. Helmholtz free energy per bond also increases with elongation ratioλ. Elastic force (f), energy contribution to force (fU) and entropy contribution to force (fs) for different protein-like single chains were also calculated.These investigations may provide some insights into elastic behaviors of proteins.     

Influence of development distance on resolution in thin-layer chromatography

Theoretical equations are given to relate resolution with development distance. Comparative experiments undertaken with quaternary ammonium compounds as test substances and using a selection of basic drugs are presented. As expected, resolution decreases with shorter development distance. However, this effect is less pronounced for compounds with small R_f values and when the spot size at the starting point is kept small. It was also shown that, for correctly assessing resolution in relation to development distance, the amounts of material spotted have to be decreased for shorter development distances.     

基于人工神经网络研究芳胺喹唑啉衍生物的抗胃癌活性

基于分子电性距离矢量(M1)表征21个芳胺喹唑啉衍生物的分子结构,并与其对人胃癌细胞的抗癌活性(pI)关联.通过最佳变量子集回归方法建立上述化合物抗胃癌活性的三参数(M15、M18、M82)定量构效关系模型.其交叉验证系数(R2cv)、非交叉验证系数(R2)依次为0.386和0.737.通过R、R2cv.、VIF等检验...     

Conditions for Shake-Gel Formation: The Relationship between the Size of Poly(Ethylene Oxide) and the Distance between Silica Particles

Colloidal silica suspensions are widely used in many fields, including environmental restoration, oil drilling, and food and medical industries. To control the rheological property of suspensions, poly(ethylene oxide) (PEO) polymers are often used. Under specific conditions, the silica-PEO suspension can create a phenomenon called a shake-gel. Previous works discussed the conditions necessary to form a shake-gel and suggested that the bridging effect of the polymer is one of the important mechanisms for shake-gel formation. However, we noted that the influence of PEO size compared to the separation distance between silica particles regarding shake-gel formation has not been systematically investigated, while the PEO size should be larger than the particle–particle separation distance for polymer bridging in order to form gels. Thus, we conducted a series of experiments to examine the effects of the radius of gyration of the PEO and the distance between the silica particles by controlling the PEO molecular weight and the silica concentration. Our results elucidated that the radius of gyration of the PEO should be 2.5 times larger than the distance between the silica surfaces in order to promote the formation of a shake-gel. This result supports the hypothesis that the bridging effect is the main cause of shake-gel formation, which can help us to understand the conditions necessary for shake-gel preparation.     

Relative Entropy of Distance Distribution Based Similarity Measure of Nodes in Weighted Graph Data

Many similarity measure algorithms of nodes in weighted graph data have been proposed by employing the degree of nodes in recent years. Despite these algorithms obtaining great results, there may be still some limitations. For instance, the strength of nodes is ignored. Aiming at this issue, the relative entropy of the distance distribution based similarity measure of nodes is proposed in this paper. At first, the structural weights of nodes are given by integrating their degree and strength. Next, the distance between any two nodes is calculated with the help of their structural weights and the Euclidean distance formula to further obtain the distance distribution of each node. After that, the probability distribution of nodes is constructed by normalizing their distance distributions. Thus, the relative entropy can be applied to measure the difference between the probability distributions of the top d important nodes and all nodes in graph data. Finally, the similarity of two nodes can be measured in terms of this above-mentioned difference calculated by relative entropy. Experimental results demonstrate that the algorithm proposed by considering the strength of node in the relative entropy has great advantages in the most similar node mining and link prediction.     

偏心椭球体回转平衡及其稳定性的研究

本文研究了摩擦系数 和偏心距离对偏心椭球体回转平衡的影响,得到了椭球极轴与地面法向夹角 的运动方程,导出了两类稳定解.结果表明摩擦力是椭球能否旋转至直立的必要条件,当 偏心距一定, 摩擦系数 越大其运动至直立所需的时间越短.偏心距阻碍直立现象的出现,摩擦系数 一定,偏心距 越大,其运动至直立所需的时间越长.当偏心距值增大到一定程度,其将无法直立而是至一稳定的角度,并且稳定角度正比于偏心距,偏心距继续增大,将不会出现回转平衡.     

基于中断概率的多跳混合协作地理路由算法

为了减小无线传感器网络中路由的路径长度,该文提出基于中断概率的多跳混合协作地理路由(MHCGR)算法。首先对不同协作机制的链路进行分析,理论分析表明,在一定中断概率要求下,采用译码放大转发混合协作机制可以进一步扩大传输距离,并推导了每跳协作链路的理想最大协作传输距离和理想中继的位置。在无信标地理路由(BLGR)算法的基础上,MHCGR算法结合节点位置信息为每跳选择最佳的中继节点和转发节点,建立从源节点到目的节点的多跳协作路由。仿真表明,与ENBGCR算法和基于DF协作机制的MPCR算法两种协作地理路由算法相比,MHCGR算法可明显减少路由的跳数,改善路由的整体发射功率。