杭州湾水体光谱高频观测及在悬浮物动态变化监测中的应用

现场光谱观测是水色遥感真实性检验的基础。传统基于航次站位观测获取的水体光谱数据少,难以满足快速变化的近岸水体遥感产品真实性检验的需求。为此,国际上开始发展水体光谱连续观测系统,但目前近岸水体光谱连续观测系统仍较少,特别是在高浊度、高动态的水体。针对该问题,在杭州湾建立了一套基于海上塔台的高浑浊水体光谱高频观测系统。该系统每3 min获取一次水体光谱数据,实现与过境卫星观测时间的匹配。本文重点开发了基于海上塔台特点的水体光谱高频观测数据的处理方法,实现了晴空、耀斑、阴影、弱光照等自动判别,并对处理结果进行了检验。结果表明,塔台观测获得的归一化离水辐亮度光谱与船测结果具有较高的一致性,相关系数大于0.99, 平均相对误差为9.96%。此外,对塔台水体高频观测系统的长期观测能力进行了评价,结果表明,尽管系统运行一年之久,系统与便携式地物光谱仪ASD同步观测获得的水体归一化离水辐亮度在谱形和数值上一致性均较好,相关系数大于0.90,平均相对误差为6.48%。同时,利用系统高频观测的水体光谱可有效监测悬浮物浓度随潮汐的快速动态变化。杭州湾塔台水体高频观测系统为进一步开展浑浊水体水色卫星遥感产品真实性检验提供了丰富的现场光谱数据,特别是高时间分辨率的静止轨道水色卫星遥感产品的真实性检验。     

化学致癌剂及化学致癌机理的研究——多环芳烃致癌性能的定量分子轨道模型——“双区理论”

本文以微扰分子轨道的离域能作参数,证明了多环芳烃(PAH)分子显示致癌活性的必要和充分条件,是存在着两个亲电活性区域,文中首次得到一定量公式,其计算的致癌性能与实验的符合率近于98％,分析表明,PAH中两亲电碳原子的最优致癌距离近于2.80,这与DNA双螺旋股间负性中心的距离接近,因此,PAH在体内致癌的关键步骤,应是DNA互补碱对间的横向交联;而化学致癌过程的可能机理是DNA股间互补移码变异,以上概念,文中称为“双区理论”(Di-region Theory),这对研究其它化学致癌过程也具有普遍意义。     

氮杂多环芳烃~（13）C－NMR化学位移的理论探讨

本文主要是对氮原子以ｓｐ~２杂化，孤氮电子占据ｓｐ~２杂化轨道，以这种形式成键的氮杂交变多环芳烃中的１１个化合物的~（１３）Ｃ－ＮＭＲ的化学位移进行了计算。该计算依据ＣＮＤＯ方法一个联系分子电荷密度，键级和键长等参数的半经验公式。同时利用环电流、空间效应以及针对氮原子的屏蔽效应和去屏蔽效应的影响，通过分子动力学的考虑，得到理论上计算的化学位移，该计算结果与实验值吻合得很好，通过时~（１３）Ｃ－ＮＭＲ化学位移的回归分析表明，回归系数达到０．９９，非常好地反映了氮杂多环芳烃~（１３）Ｃ－ＮＭＲ化学位移与分子微观结构之间的关系，同时表明我们在处理诸多化学位移时考虑到的因素是合理可行的。     

QUANTITATIVE EXPLANATION ON STRUCTURE-CARCINOGENIC ACTIVITY RELATIONSHIP OF AROMATIC AMINES BY DI-REGION THEORY

Di-region theory, the theory for the mechanism of carcinogenesis, has been extendedsuccessfully on the quantitative Structure-carcinogenic activity relationship (QSCAR) of 63aromatic amines. A quantitative equation for the QSCAR of aromatic amines has been estab-lished by the mechanism conception of the specialized di- functional alkylation between thenitrenium ion of the amino group and the epoxide of the aromatic ring. The agreementbetween calculation and experiment comes up to 98%. Thus, it can now express the puzzlingvariation of the carcinogenicity of aromatic amines, as a comprehensible structure-chemicalreactivity relationship.     

合成复杂天然多肽的又一胜利——苏联短杆菌环肽素(Gramicidin S)的合成

近十年来是蛋白质化学取得伟大进展的年代。由于许多新方法和新工具的提出和广泛地在蛋白质化学中的有效应用,复杂多肽和蛋白质的秘密,正日益为人们所揭露。许多复杂多肽的结构,已一个一个地为人们所探明了。如属于荷尔蒙的催产素、抗生素的苏联短桿菌环肽素、毒素的瓢蕈毒素(Phalloidin),以及桑格(F.San-ger)等所确定的蛋白质的胰岛素的结构。大家知道,复     

柑桔果皮中多甲氧基黄酮的LC-APCI-MS定性分析

黄酮化合物是具有多种生物活性的物质,广泛存在于自然界中。单纯为甲氧基取代的多甲氧基黄酮PMF是芸香科多种桔类所特有的,特别是在其果皮中有较高的含量。近年来有关桔皮PMF抗癌的研究取得了很大进展。PMF作为桔皮中的抗癌活性成分,对多种癌细胞有较强的抑制作用,受到国内外的广泛关注。由于桔皮中PMF的主要成分随柑桔种类和产地的不同而有较大差异,所以,筛选含有较强抗癌活性的PMF成分的桔皮种类,是一项非常有意义的工作。文献报道的PMF的分析检测方法主要有液相色谱法、气相色谱-质谱法等。本文利用液相色谱-大气压化学电离化质谱联用技术定性分析了3种柑桔果皮中PMF的主要成分,并结合紫外吸收光谱进一步确证。     

用高效液相色谱法测定柑桔皮精油中β－胡萝卜素含量

A new simple and rapid quantitative,emethod was established for the determination of β-carotene in citruspeei oil by means of reversed-phase HPLC with ODS column and methanol/chloroform(90:10)eluate。 There covery for standards was 96.4%。The content of β-carotene in citrus oil from Huangyan was 7.7mg/100mL.     

STRUCTURE PREDICTION, ENUMERATION AND WHOLESALE MOLECULAR ORBITAL CALCULATION OF POLYCYCLIC AROMATIC HYDROCARBONS

Based upon our previous works, a systematic mathematical demonstration of polycyclic aromatic hydrocarbons (PAH) graphs has been carried out in this laboratory. The uniqueness of characteristic number (linear topology notation of PAH), the even number theorem for the discriminating of complete aromaticity for PAH in structure prediction and enumeration, the transformation theorem from the characteristic number to form the adjacency matrix uniquely, the diserote mathematics strategy for the programming of the automatic MO calculation to a whole class of compounds as well as the other aspects have been demonstrated in this paper. In terms of these research, the wholesale molecular orbital calculation (WMO) and the linear notation containing all the topologic information of PAH molecule have been put forward for the first time, so the first example for the structure prediction and enumeration of PAH having truly chemical significance as well as automatic, systematic MO calculation of whole compound class h     

多环芳烃~（13）C─NMR化学位移的理论摸拟

本文利用ＣＮＤＯ方法对十个多环芳烃化合物的~（１３）Ｃ－ＮＭＲ的化学位移进行了理论上的计算，并提出了一个联系分子电荷密度、键级和键长等多数的半经验公式。同时利用逆磁环电流，顺磁环电流，湾区推斥效应和迫位效应的影响，又对多环芳烃的化学位移进行了校正，从而使得理论计算与实验值吻合得很好，通过时多环芳烃的~（１３）Ｃ－ＮＭＲ化学位移的回归分析表明：回归系数达到０．９５，较好地反映了多环芳烃~（１３）Ｃ－ＮＭＲ化学位移与分子微观结构之间的关系。     

QUANTITATIVE STRUCTURE-CARCINOGENIC ACTIVITY RELATIONSHIP OF METHYL, ALKYL, CYCLOPENTANO, CYCLOHEXANO POLYCYCLIC AROMATIC HYDROCARBONS AND CHOLANTHRENE SERIES

By applying the di-region theory, in this paper, the quantitative structure-carcinogenic activity relationship of methyl, alkyl, cyelopentano, cyelohexano polycyclic aromatic hydrocarbons (PAH) and cholanthrene series totalling 187 alkyl-substituted PAH compounds is established reasonably and systematically for the first time. The consistent ratio between calculation and experiment is more than 95%. In the metabolic course of methyl PAH, which one is the so-called "ultimate carcinogen", the bay-reglon carbonium ion situated on the angular ring or methylene carbonium ion produced from the methyl group, is still in dispute at present. Now, the afore-mentioned disputable viewpoints have been successfully integrated by the di-region theory.