N,N—二乙基羟胺合成方法的改进及表征

Ｎ，Ｎ┐二乙基羟胺合成方法的改进及表征张安运（中国原子能科学研究院化学研究所北京１０２４１３）Ｎ，Ｎ－二乙基羟胺属二取代羟胺类衍生物，为一中等强度的有机还原剂。近年来，随着核电事业的发展，Ｎ，Ｎ－二乙基羟胺以其优良的物理和化学性能，在动力堆乏燃料后处...     

多组分光谱相关色谱及其在中药色谱指纺图谱分析中的应用

基于正交投影理论和相关色谱方法提出多组分光色谱方法提出多组分光谱相关 色谱。为克服联用色谱仪器的不等性噪声影响，采用目标组分投影前后的光谱夹角 余弦判据，判断不同的中药色谱指纹图谱的相关组分色谱峰簇。该方法为中药指纹 图谱的数据处理、合理评价以及中药谱效学的基本理论研究提供一种实用的工具。     

多组分光谱相关色谱及其在中药色谱指纺图谱分析中的应用

基于正交投影理论和相关色谱方法提出多组分光色谱方法提出多组分光谱相关 色谱。为克服联用色谱仪器的不等性噪声影响，采用目标组分投影前后的光谱夹角 余弦判据，判断不同的中药色谱指纹图谱的相关组分色谱峰簇。该方法为中药指纹 图谱的数据处理、合理评价以及中药谱效学的基本理论研究提供一种实用的工具。     

小波变换用于重叠色谱峰组分信息的提取

提出了一个小波变换用于提取重叠色谱中组分信息的理论公式，并将它应用于三组分和五组分重叠色谱实验数据的解析。结果表明：在定定分离度范围内，当相邻色谱峰峰宽相近时，根据此公式的计算结果，可以将各组分的信息从重叠色谱峰信号中提取出来。洒工作对小波变换用于重叠峰的解析具有重要意义。     

模差渐进投影法解析重叠色谱峰

提出了一种鉴别重叠色谱峰类型的化学计量学方法——模差渐进投影(MDEP)法。该方法利用二维色谱数据中相邻两个色谱流出点的光谱矢量模的和与该两个矢量和的模之差,建立模差-时间(dm-t)曲线判断非纯色谱峰的纯组分区,同时判定第二组分色谱流出点和倒数第二组分色谱结束点。分别以纯组分区的光谱矢量建立正交阵对该色谱峰进行投影运算,得到投影后转换色谱。该转换色谱消除了纯组分区所对应化合物的色谱和光谱信息。对转换色谱重复上述操作至整个色谱峰的模差-时间曲线均为0时终止,得到重叠色谱峰各组分的色谱流出点和结束点。利用上述结果,采用不包含待测组分光谱信息的该重叠峰二维色谱数据建立正交矩阵对该色谱峰进行投影运算,获得待测组分的相似色谱图。通过比对分析即可得到该组分在重叠色谱峰中的光谱和色谱信息。依次操作,即可获得重叠色谱峰中各组分的光谱和色谱信息。采用模差渐近投影法对4组分模拟重叠二维色谱峰及杜香挥发油GC-MS的重叠色谱峰进行了解析,方法简便、结果准确。     

联用色谱及多组分光谱相关色谱用于当归补血汤与单味药成分的比较研究

摘要利用HPLC-DAD提供的二维化学数据信息, 通过多组分光谱相关色谱方法及化学计量学分辨技术, 对相同试验条件下所得的当归补血汤及其单味药的色谱组分进行了比较和归属分析. 结果表明， 在当归补血汤色谱响应值较高的21个色谱峰中, 8个色谱峰的组分来自当归, 6个色谱峰的组分来自黄芪, 7个色谱峰的组分同时来源于当归和黄芪. 其中一些色谱峰簇中的其它组分发生了消长变化， 既有新物质的产生, 又有原有化学成分的消失， 说明中药复方配伍的药效物质基础不仅是各单味药化学成分的总和, 还有单味药在复方配伍过程中各种成分的相互作用. 本方法为中药复方与单味药化学组分的比较及归属分析, 尤其对重叠色谱峰簇的组分比较分析提供了方便、 快捷及可行的研究方法.     

完全重叠色波二维谱的解析新方法

提出一种新的完全重叠色波二维谱解析方法。对于两组分色谱－光谱数据阵，只要在重叠区中存在单组分区，就能解得各组分的纯色谱和纯光谱，这种方法将求解纯谱问题转化为优化问题，再用数值遗传算法寻找最优解．本法用于２，４－二硝基苯酚和３，５－二硝基苯甲酸的合成实验以及四环素的杂质分析都得到满意的结果．     

二维色谱／光谱重叠峰的定性定量方法研究（Ⅱ）

提出了一种新的联用色谱定性定量方法－－投影降秩分辨法，该法可不经对重叠组分的逐－－分辩直接对目标组分进行定性定量分析，以实际分析体系大气飘尘中多环芳烃菲、蒽、萤蒽和芘为目标组分，成功地进行了直接定性定量分析。     

正交投影用于多波长色谱重叠峰分析

 将正交投影分辨 (OPR)技术用于多波长色谱重叠峰分辨 ,当色谱峰中最大重叠度小于或等于波长数时 ,用这一方法能从多波长色谱重叠峰中获得完全真解。基于双波长色谱分析 ,提出了一种新的色谱重叠峰中背景校正、组分数和纯组分信号区确定以及各组分重叠情况的分析方法 ,即双波长特征信息分析 (DWCI)。该法被成功的用于三组分双峰和双组分单峰重叠色谱的分析。     

小波变换用于植物激素重叠色谱峰中组分的定量分析

根据小波变换将信号按频率大小分解的性质，作者提出了一种用小波变换直接提取重叠色谱峰中单一组分信息的方法，并将其应用于植物激素混和体系重叠峰的解析与定量分析。结果表明：单组分的色谱信号经小波变换分解后仍能保持原有的线性关系，用小波变换从重叠信号中提取的单一组分信息也具有良好的线性关系。     

HEPT类化合物的QSAR研究

为定量结构／活性相关性研究提取了量子化学参数,拓扑指数Am,分子连接性指数^mxt及疏水性常数,同时应用正交变换和最佳变量子集算法（Leaps-and-Bonds)进行了变量压缩和选择,进而实施了多元回归分析,并由此结果进行了HEPT类化合物（1－[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thymine derivatives)的结构／活性关系的理论解释,进行了人工神经网络法对于该类化合物的活性预测,其结构明显好于多元回归法。     

From the Micro- to the Macro-: Managing the Conservation of the Warship,Vasa

Sweden's famous warship, Vasa, sank on her maiden voyage in August 1628, and remained on the bottom of Stockholm harbour for 333 years. Raised in 1961, she became the first large-scale wooden object to be treated with polyethylene glycol (PEG). In the summer of 2000 a number of acidic salt precipitations were noticed on the surface of the ship and on wooden artefacts in the storerooms. An international research project has been established to look into the causes of this problem and suggest possible re-treatments. Meanwhile projects are underway to monitor movements in the ship, to build a better support system, and to replace the thousands of iron bolts holding the structure together, while a sophisticated new climate system has recently been installed in the museum.     

液滴荧光传感与计算机联用技术在微量分析中的应用

通过在LS55型荧光-磷光-发光分光光度计上加装液滴产生及调节附件,采用计算机采集与分析处理数据,成功地研制了双通道液滴光化学传感装置.利用葡聚糖凝胶对复合维生素B中不同组分的选择性吸附来达到分离与同时检测的目的,并将其用于复合维生素B药片的分析,取得了满意的结果.     

Using of the Agglomeration-in-liquid for the Technology of the Fine Materials

The content of the fine and ultrafine particles in the raw material results in difficulty of the separation, the loss of the valuable components and ecological contamination. Secondary using of the fine particles is impossible without their granulation. This problem has been solved by the agglomeration-in-liquid method.An agglomeration-in-liquid method is a process to produce agglomerates in a liquid phase from solid particles suspended in the liquid. The surface of solid particles and the binding liquid must be of identical polarity, but the continuous phase must be of the opposite polarity. The water solutions of the surfactant are the binding liquids or the organic liquids.     

On the scaling of the interface energy of the liquid clusters in the disordered nanoporous medium

Similarity of the extrusion curves of non-wetting liquid in a nanoporous medium with different initial fill volume fractions is observed experimentally. The similarity can be explained by the scaling of the interface energy and the self-similarity of the infinite percolation cluster of fluid-filled pores. Understanding the physical processes leading to the observed phenomena is a foundation for the development of high-performance devices for damping and energy storage on the basis of such heterogeneous systems.     

光亮剂对银电沉积行为的影响

用电势阶跃法和旋转圆盘电极法 (RDE)以及SEM和XRD测试手段 ,初步研究了光亮剂对氰化体系中银电沉积行为的影响 .研究表明 ,光亮剂的加入并未导致银电沉积成核机理的改变 ,但显著增强了镀液的微观平整效应 ,并且所得镀层的表观光滑程度明显改善 .XRD测试亦同时表明光亮剂的加入并未改变镀层的择优取向     

Copper-containing dendromesogens: the influence of the metal on the mesomorphism

The synthesis and liquid crystalline behaviour of the first and second generations of a dendrimeric structure based on poly(propyleneimine)(DAB-dendr(NH₂)_x) are reported. 4-(4-n-Alkoxybenzoyloxy)salicylaldehydes are used as mesogenic moieties attached at the peripheral amino groups of the dendrimers giving rise to dendromesogens with four and eight mesogenic branches. From these dendromesogens, considered as organic ligands, were prepared six metal-containing dendrimers which incorporate two or four copper atoms in their structures. All the dendrimeric ligands and three of the metal-containing dendrimers exhibit liquid crystalline properties which were studied by optical microscopy, DSC, X-ray diffraction and EPR spectroscopy.     

On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

An approximated hardness kernel, which includes the second derivative with respect to the density of the kinetic energy, the electron-electron coulomb repulsion, and the exchange density functionals, has been tested for the calculation of the global hardness. The results obtained for a series of 40 cations and neutral systems and 16 anions represent in most cases an improvement of the results obtained using the HOMO-LUMO gap approach and indicate the viability of this approach to evaluate global hardness. In addition, the relevance of the Fukui function approximation and the role of the three components of the hardness kernel in the evaluation of the global hardness have been analyzed.     

Influence of the Position of the Connecting Spacer of the Chromophore on the Nonlinear Optical Response

A new chromophore, C1 , based on a similar DπA‐structure as in the FTC ‐chromophore but with a hydroxyalkyl spacer perpendicular to the direction of the dipole moment was synthesized. Both chromophores and the CLD ‐chromophore were used to prepare high T_g nonlinear optical vinyl polymers. The influence of the position of the spacer on the DπA‐system on the NLO response of the resulting polymers was investigated.