Quantitative structure-property relationships for colour reagents and their colour reactions with cerium using computational neural networks

Quantitative structure-activity/property relationships (QSAR/QSPR) studies have been exploited extensively in the designs of drugs and pesticides, but few such studies have been applied to the design of colour reagents. In this work, the topological indices A(x1)-A(x3) suggested in this laboratory were applied to multivariate analysis in structure-property studies. The topological indices of 43 phosphone bisazo derivatives of chromotropic acid were calculated. The structure-property relationships between colour reagents and their colour reactions with cerium were studied using A(x1-Ax3) indices with satisfactory results. The purpose of this work was to establish whether QSAR can be used to predict the contrasts of colour reactions and in the longer term to be a helpful tool in colour reagent design.

Prediction of molar absorptivities of color reagents during their color reactions with cerium using multiple regression analysis and neural network

A quantitative structure-property study has been made on the relationship between molar absorptivities (epsilon) of asymmetrical phosphone bisazo derivatives of chromotropic acid and their color reactions with cerium by multiple regression analysis and neural network. The new topological indices A(x1) - A(x3) suggested in our laboratory and molecular connectivity indices of 43 compounds have been calculated. The results obtained from the two methods are compared. The neural network model is superior to the regression analysis technique and gave a prediction which was sufficiently accurate to estimate the molar absorptivities of color reagents during their color reactions with cerium.

Quantitative structure-property relationships for colour reagents and their colour reactions with ytterbium using regression analysis and computational neural networks

In this paper, the new topological indices A(x1)-A(x3) suggested in our laboratory and molecular connectivity indices have been applied to multivariate analysis in structure-property studies. The topological indices of twenty asymmetrical phosphono bisazo derivatives of chromotropic acid have been calculated. The structure-property relationships between colour reagents and their colour reactions with ytterbium have been studied by A(x1)-A(x3) indices and molecular connectivity indices with satisfactory results. Multiple regression analysis and neural networks were employed simultaneously in this study.

STRUCTURE-PROPERTY RELATIONSHIP BETWEEN HALF-WAVE POTENTIALS OF ORGANIC-COMPOUNDS AND THEIR TOPOLOGY

A significant correlation was found between half-wave potentials of organic compounds and their topological indices, A(x1), A(x2), and A(x3). The simplicity of calculation of the index from the connectivity in the molecular skeleton, together with the significant correlation, indicates its practical value. Good results have been obtained by using them to predict the half-wave potentials of some organic compounds.

NEW TOPOLOGICAL INDEX AND PREDICTION OF PHASE-TRANSFER ENERGY FOR PROTONATED AMINES AND TETRAALKYLAMINES IONS

The applications of new topological indices A(x1)-A(x3) suggested in our laboratory for the prediction of Gibbs energy values of phase transfer (water to nitrobenzene) of amine ions are described with satisfactory results. Multiple regression analysis and neural network were employed simultaneously in this study.

STUDY ON STRUCTURE-ACTIVITY-RELATIONSHIPS OF ORGANIC-COMPOUNDS - 3 NEW TOPOLOGICAL INDEXES AND THEIR APPLICATIONS

In this paper, three new topological indices, A(x1), A(x2), and A(x3), have been developed for use in multivariate analysis in structure-property relationship (SPR) and structure-activity relationship (SAR) studies. Good results have been obtained by using them to predict the physical and chemical properties and biological activities of some organic compounds.

Factors influencing the climatological mixed layer depth in the South China Sea: numerical simulations

The mixed layer depth (MLD) in the upper ocean is an important physical parameter for describing the upper ocean mixed layer. We analyzed several major factors influencing the climatological mixed layer depth (CMLD), and established a numerical simulation in the South China Sea (SCS) using the Regional Ocean Model System (ROMS) with a high-resolution (1/12A degrees x1/12A degrees) grid nesting method and 50 vertical layers. Several ideal numerical experiments were tested by modifying the existing sea surface boundary conditions. Especially, we analyzed the sensitivity of the results simulated for the CMLD with factors of sea surface wind stress (SSWS), sea surface net heat flux (SSNHF), and the difference between evaporation and precipitation (DEP). The result shows that of the three factors that change the depth of the CMLD, SSWS is in the first place, when ignoring the impact of SSWS, CMLD will change by 26% on average, and its effect is always to deepen the CMLD; the next comes SSNHF (13%) for deepening the CMLD in October to January and shallowing the CMLD in February to September; and the DEP comes in the third (only 2%). Moreover, we analyzed the temporal and spatial characteristics of CMLD and compared the simulation result with the ARGO observational data. The results indicate that ROMS is applicable for studying CMLD in the SCS area.

中国对虾育种方法研究与遗传连锁图谱的构建

本研究以中国对虾为材料，以杂交育种和选择育种为目标，进行了系统的中国对虾杂交育种试验、生长性状遗传参数试验及其分子遗传连锁图谱的构建工作。结果表明以不同地理群体杂交作为基础群体，然后采用系统的选择育种方法可以获得较好的选择效果。构建的遗传连锁图谱为中国对虾分子辅助育种提供一定的基础。这些试验结果为中国对虾合理系统的育种工作提供了理论基础和数据支持。其具体结果如下： 1. 试验对中国对虾黄渤海水域乳山湾群体（WYP）和朝鲜半岛南海群体（WKN）的2个群体及其杂交后代不同月龄生长情况和存活率进行了研究，测量体长（TL）、头胸甲长（CL）、头胸甲宽（CW）、第2、3腹节高（HST）、第2、3腹节宽（WST）、体重（BW）和存活率共7个性状，计算各项指标的杂种优势率，并对各性状进行了方差分析和多重比较。其3月龄生长情况和存活率研究结果表明，存活率在乳山湾群体（WYP♀）× 朝鲜半岛南海群体（WKN♂）杂交后代出现杂种劣势外，其他指标都表现出不同程度的杂种优势(4.37%～23.96% )。除了存活率外，杂交后代生长性状均显著高于亲本，乳山湾群体（WYP♀）×朝鲜半岛南海群体（WKN♂）杂交后代高于朝鲜半岛南海群体（WKN♀）× 乳山湾群体（WYP♂）杂交后代，黄渤海水域乳山湾群体高于朝鲜半岛南海群体后代。为确定测量性状与中国对虾体重的相关程度，建立了用体长(X1)，头胸甲宽(X2)，第2、3腹节宽(X3)，头胸甲长(X4)，第2、3腹节高(X5)估计体重的多元回归方程：Y = －2.056 + 0.03X1 + 0.076X2 + 0.078X3 + 0.033X4 + 0.043X5。 2. 中国对虾黄渤海水域乳山湾群体（WYP）和朝鲜半岛南海群体（WKN）2个群体及其杂交后代在4月龄时期的6个生长指标和存活率的杂种优势范围在0.514%到14.95%之间，WYP♀×WKN♂杂交后代在这7个指标中都高于WKN♀×WYP♂杂交后代。5月龄杂交后代也表现出一定程度的杂种优势，其范围在-9.000%～19.090%之间，但头胸甲长、第2、3腹节处高和存活率3个指标出现杂种劣势。不同杂交组合各个阶段生长发育情况和存活率在杂种优势表现出一定的规律。随着月龄的增加，WKN♀×WYP♂杂交后代杂种优势率有所增加，而WYP♀×WKN♂杂交后代的却有所降低。ANOVA分析结果表明，杂交后代在存活率方面与双亲差异不显著。4月龄的分析结果发现杂交后代在WST和BW这2个指标上存在显著差异。LSD多重比较结果显示，WYP♀×WKN♂杂交后代在BW指标上与亲本存在显著差异，在WST指标方面与其他3个组合的后代差异显著。5月龄的数据分析结果发现，杂交后代除体重存在显著差异外，其他各项指标差异均不显著。LSD多重比较结果发现，WKN♀×WYP♂杂交后代体重与其亲本WKN存在显著差异。 3. 对2个野生群体——朝鲜半岛南海岸群体（WKN）和黄渤海群体（WYP）和3个养殖群体——朝鲜半岛群体的养殖一代（FKN），黄海1号（HH1）和即抗98（JK98）进行杂交试验的研究，结果表明JK98 (♀)  WKN (♂)组合在存活率方面最高，其余的依次为WYP (♀) WKN (♂)，WKN (♀) WYP (♂)，FKN (♀)HH1 (♂) 和 WYP (♀) FKN (♂)。而在体重方面FKN(♀)  HH1(♂)组合最高，其余的依次为WKN (♀) WYP (♂)，WYP (♀) WKN (♂)，WYP (♀)FKN (♂) 和 JK98 (♀)WKN (♂)。在所有生长性状方面，JK98 (♀)  WKN (♂)在5个组合中是最低的。方差检测结果表明，TL、CL、HST、LL和BW这5个指标在不同组合间存在差异，而其他指标不存在差异。多重比较结果发现JK98 (♀)WKN (♂)组合的TL与其他组合间差异极显著，HST指标与WKN (♀) WYP (♂)，FKN(♀)  HH1(♂)和 WYP (♀)  WKN (♂)这3个组合差异显著，BW指标与WKN (♀) WYP (♂) 和 FKN(♀)  HH1(♂)差异显著。 4. 通过人工授精的方法建立了中国对虾21个半同胞家系，测量了中国对虾21个半同胞（46个全同胞）家系的TL、CL、CW、HST、WST、第1腹节长（FL）、第6腹节长（LL）。利用MTDFREML软件得到生长性状遗传力在0.15~0.35之间，属于中度遗传力范围。TL的遗传力为0.34±0.071，CL的为0.30±0.070，CW为0.35±0.077，WST为0.33±0.073，HST为0.33±0.073，FL的最低为0.15±0.044，LL的为0.24±0.059。各个性状间表现出高的正相关，其中CW和TL以及HST的遗传相关最大，FL和WST的遗传相关最小。 通过以上杂交育种和选择育种的研究，认为单纯的依靠杂交育种来改善中国对虾的育种工作可能具有一定的局限性。所以在实际的育种过程中，以中国对虾不同群体的杂交后代作为基础群体，并以此为基础进行系统的选择育种应该具有更大的潜力。 5. 本试验利用中国对虾F2群体和AFLP分子标记技术进行了遗传连锁图谱的构建。利用55对AFLP引物组合对F2家系的110个个体进行了研究，结果检测到532个符合作图策略的AFLP标记。利用卡方检验检测分离位点是否符合孟德尔分离定律。对于符合3：1比例的分离位点利用F2自交模型构建性别平均连锁图谱，对于符合1：1比例的分离位点利用拟测交理论分别构建中国对虾的雌性和雄性遗传连锁图谱。雌性、雄性和性别平均遗传图谱分别有28、35和44个连锁群，图谱实际长度分别为1090、1617和1772.1 cM。中国对虾遗传连锁图谱估计基因组长度为2420 cM，符合与人类基因组相比的对虾类基因组长度。中国对虾雄性遗传连锁图谱比雌性遗传连锁图谱长32.6%，这可能说明中国对虾不同性别存在不同的重组率。通过皮尔逊相关系数检测认为AFLP标记在中国对虾图谱上分布均匀。本文利用AFLP标记构建的中国对虾遗传连锁图谱为中国对虾基因组研究和遗传改良提供一定的基础，同时也应该开发微卫星等共显性标记，为遗传连锁图谱的整合提供条件。

春小麦新种质陇矮l号矮秆性状的遗传研究

为了深入了解眷小麦新创种质陇矮1号的矮秆性遗传规律，2000～200l午对“陇矮1号”的矮秆遗传特性进行了较为系统的研究。从“陇矮1号”分别与三个高秆亲本“老芒麦”、“和尚头”和“高原602”的杂种F-1代株高表现可知，其F3代株高介于高亲值与中亲值之间，且D为负值，说明“陇矮1号”的矮秆特性受隐性矮秆基因控制。“陇矮1号”与“老芒麦”、“和尚头”和“高原602”的F-2代株高分离表明，“陇矮1号”的矮秆特性受2对或2对以上隐性基因控制。此外，超亲分离表明“陇矮1号”的矮秆特性还受到一些微效基因的影响。对各组合回交世代BC-1和BC-2株高分离结果进行X’测验，BCl的矮秆株数与半矮秆株数之比为3：1，而BC。的半矮秆株数与高秆株数之比为1：3。因此，推断“陇矮I号”的矮秆特性受2对主效隐性矮秆基因控制。

青海湖北岸植物群落与环境因子关系的初步研究

依据对青海湖北岸 1 8个群落的样方调查和环境因子原始数据 ,用主分量分析 ( PCA)排序技术和回归模型 ,定量分析湖滨平原植物群落在空间地理上的分布格局 ,以及群落结构特征和环境梯度之间的关系。结果表明 :植物群落的类型分布主要决定于环境中的土壤水分含量及土壤全盐含量。代表植物群落结构特征的生物多样性 ( X1)和生态优势度 ( X2 )分别与环境梯度没有显著的相关性 ,但是 ,这两个指标和第一主分量排序轴 (土壤水分度 ,Y)的二元线性回归关系显著 ,回归模型为 :Y =- 4 .85 + 1 .4 7X1+ 1 0 .71 X2 ( P <0 .0 1 )。

Emodin-induced apoptosis in human breast cancer BCap-37 cells through the mitochondrial signaling pathway

Emodin, a natural anthraquinone compound isolated from the rhizome of rhubarb, is reported to suppress the growth of tumor in many clinical situations. In this study, we focused on the effect of emodin in human breast cancer BCap-37 cells and further understand the underlying molecular mechanism in treating breast cancer. Using MTT assay and flow cytometry, we demonstrated the critical role of emodin in the suppression of the proliferation of BCap-37 cells based on a concentration- and time-dependent manner. The increase of apoptotic rate was also observed after incubation of BCap-37 cells on emodin at 20 mu M and 50 mu M for 48 h. The cells exhibited typical apoptotic features including cellular morphological change, chromatin condensation and membrane blebbing. The results of the study further showed that Bcl-2 level decreased, while Bax and cytosolic cytochrome c levels in sample cells increased after the emodin treatment by using Western blot. The decline in the Bcl-2/Bax ratio and the increase of cytosolic cytochrome c concentration were consistent with the increase of the apoptotic ratio. The results strongly suggest that the disruption of the mitochondrial signaling pathway was involved in emodin-induced apoptosis in BCap-37 cells.

塔A和塔B地区古地温与热演化史研究

1）依据镜质组反射率（或由沥青、无定形干酪根换算成的镜质组反射率）拟合计算沉积盆地及生油层古地温是一种比较实用而又简便可行的方法。2）从十二口井井温数据分析，除X6井(2.0℃/100M)和X1井(2.05℃/100M)外，其它十口井的现地温梯度均小于2℃/100M。塔里木盆地的现地温梯度是较低的。3）拟合计算古地温的结果表明，塔B和塔A地区古地温梯度偏低半呈下降的趋势：塔B地区古生代隆起区古地温梯度为3.5℃/100M，凹陷区为3.0℃/100M，中生代古地温梯度为2.5-2.7℃/100M，新生代古地温梯度为2.0-2.2℃/100M。塔A及塔C地区：古生代隆起区的古地温梯度为3.5℃/100M，凹陷区为3.0℃/100M；中生代古地温梯度为2.5℃/100M，新生代为2.0-2.2℃/100M，今地温梯度为2.0℃/100M。4）古地温拟合计算结果表明：塔B地区志留系至二叠系地层基本被剥蚀，有的部位下古地层也遭到部分剥蚀。寒武-奥陶系总厚度在3000-4000米以上，生油层的生油期持续时间很长。寒武系底的生油期从寒武纪末到石炭纪（522-342Ma），目前普遍处在干气阶段。奥陶系底的生油期从奥陶纪末期一直持续到第三纪，90%的地区生油高峰期在泥盆纪末（早海西运动以后）之后（见图3-12），目前普遍处于凝析油-湿气阶段。塔A地区志留、泥盆系基本被剥蚀殆尽，而寒武-奥陶系基本未被剥蚀，总厚度在2000-4000米之间。寒武系底的生油期从寒武纪末期到泥盆纪（511-362Ma），至今大部分处于生气阶段。奥陶系底的生油期从泥盆纪一直到第三纪（404-40Ma），约30%的地区生油高峰期在泥盆纪末（早海西运动）之后（见图3-？），至今部分生油岩处于生气阶段。由于受加里东和海西运动的影响，塔A和塔B地区古生界地层普遍存在“二次生油”的现象。两地区石炭-二叠系一般在第三纪开始生油，生油期普遍较短。相对塔B和塔A地工而言，塔C地区受构造运动而遭剥蚀的程度要小得多。寒武-奥陶系总厚度范围为2100-8200米，因此生油层的生油期持续时间很长。寒武系底的生油期从中寒武世到石炭纪（536.5-305Ma）。奥陶系底的生油期从晚奥陶世一直到第三纪晚期（439.5-16.5Ma），仅少数地区生油高峰期在泥盆纪末（早海西运动）之后，目前大部分处于凝析油-湿气到干气阶段。石炭、二叠、三叠及侏罗系生油层目前大都处于“生油窗”内。总之，本区是塔A和塔B地区的主要油源区。5）通过对有机包裹体类型和荧光性质的鉴定、数量的统计、以及盐水溶液包裹体均一温度的测定，可以初步了解有机质热演化程度及含油气情况。6）对中生代样品，Tmax反映的成熟度与其它参数基本一致，而对于古生代样品，由于样品成熟度增大，Tmax失去指示成熟度的作用。原油和生油岩生物标志化合物反映的成熟度基本上与其它指标一致，因此在缺乏反射率资料的地区，可用生物标志化合物近似反映成熟度的变化。