统计不相关最佳鉴别矢量集的本质研究

Until recently the hydrogen molecule structural parameters are calculated with the methods of quantum mechanics. To achieve results close to experimental values, the wave function used is complicated and has no clear physical meaning. Because the distribution of the electron probability density is a statistical rule, the macro-time has actually been used in the concept on a electron cloud graph. Here are obtained three formulas with a classical mechanics method on the bond-length re , bond-energy De and force constant k of the ground state hydrogen molecule, which have a clear physical meaning but no artificial parameters, and compared with experimental values, the relative errors are respectively less than 1% , 2% and 4% .     

废水处理中PH值的在线监控系统

根据酸碱滴定曲线本身非线性的特点，提出了分段式非线性变增益PID控制算法，在C Builder中用软件设计了该PID控制器，通过组态软件(King View)和该PID控制器的动态数据交换(DDE)以及可编程控制器(PLC)建立了PH值在线监控系统。通过对带有时滞的PH值中和反应过程进行数字仿真研究，控制结果表明该控制系统具有鲁棒性强、响应速度快和控制精度高的优点。     

系统药物学

系统药物学,是在系统水平认识药物,研究药物作用的系统性、多组分药物系统、和药物信息分子。系统药物学包括计算系统药物学、实验系统药物学及系统药物治疗学,需要引入新的思路、技术、算法与软件、设备等。中药现代化的方向是系统药物学,中药西化只是其组成部分之一。同时,要西药中化,西药中化与中药西化将成为构建系统药物学理论体系的重要组成部分。本文还讨论了系统药物学研究对药物发现和个性化治疗的意义。     

R—S构型的简化标定及应用

本文就R—S构型的简化标定及应用,作了若干探讨。     

燃烧过程的CARS光谱

本文研究了N_2分子的CARS光谱,通过实验谱与理论谱拟合的方法,获得了乙炔/空气及煤气/空气火焰的温度,实验中采用了Box CARS和Folded Box CARS两种位相匹配方式。     

计算两种能量曲面所包围相体积的初等方法

用初等方法计算了二维线性谐振子和刚性双原子分子两种情况的能量曲面所包围的相体积。     

A novel comparative molecule/pseudo receptor interaction analysis

Quantitative structure-activity relationship (QSAR) becomes an important tool in the modern basic chemis- try. In the 1960s, Hansch et al.[1] proposed Hansch- Fujita method to express the relationships between ac- tivities and parameters. Free et al.[2] d…     

聚酰胺衍生物的合成研究

以HIV病毒中的TATA为识别位点，设计并合成了由四个N-甲基吡咯环和两个脂肪族氨基酸组成的聚酰胺类DNA识别分子——PyPyPyPyβCONH（CH2）6NH2．合成采用片段偶合的手段，利用卤仿反应和DCC／HOBT偶合反应，合成了含4个芳香杂环的聚酰胺，而且将含有两个游离氨基的脂肪族己二胺成功地接到了链尾．并用核磁共振谱和质谱对该化合物进行了表征．     

Study of Treating HAPE with HBO in Situ at the Altitude of 4636 m

Study Objective ： To evaluate the treatment effect of HAPE with HBO in situ at an extreme altitude of 4636 m. To investigate the relationship between pulmonary hypertension （PH） and HAPE. To emphasize the importance of the treatment in situ. Methods： The 32 patients from the plateau of 4636 - 5130 m （the barometric pressure： 57.41 - 53.28 kPa/431.6 - 400.6 mmHg（1 mmHg = 133.3224 Pa）, the partial pressure of oxygen： 12.0 - 11.6 kPa/90.0 - 87.0 mmHg） were treated in situ of 4636 m altitude with HBO. Before and after the treatment, the clinical symptoms / signs, radiographic evidence, SaO2, and MPAP were compared. Results： The clinical symptoms/signs, and all the targets of the patients were improved dramatically （p 〈 0.001）. Conclusions： Treating HAPE with HBO is the most effective method among various therapies in situ at an extreme altitude. The pulmonary -artery pressure was significantly decreased. All eases showed improved immediately. Among the subjects, 11 eases （34.3 %） were cured at once. The therapy made it possible for patients to get further treatment at a lower altitude area with prospective good results. We suggested that treating HAPE with HBO should be the first choice in situ. There must be PH in the patients of HAPE, but the reverse is not the true. The PH is a mechanism of normal compensation of the body exposing in the hypoxie environment. It is very necessary for us to explore the threshold of PH when a HAPE happens.     

分子势能面的拓扑不变量

通过分析分子势能面的拓扑性质,可得出分子势能面临界点的一种计算算法,并用面向对象的语言C++给出了其算法的程序设计.