Non-isothermal Decomposition Mechanism and Kinetics of LiClO4 in Nitrogen

The non-isothermal decomposition kinetics of LiClO4 in flow N2 atmosphere was studied.TG-DTA curves show that the decomposition proceeded through two well-defined steps below 900°C,and the mass loss was in agreement with the theoretica1 value.XRD profile demonstrates that the product of the thermal decomposition at 500°C is LiCl.For the decomposition kinetics study,the activation energies calculated with the Friedman method were considered as the initial values for non-linear regression and were used for verifying the correctness of the fitted models.The decomposition process was fitted by a two-step consecutive reaction:extended Prout-Tompkins equation[Bna,f (α) is (1?α)nα a] followed by a 1th order reaction(F1).The activation energies were (215.6±0.2) and (251.6±3.6) kJ/mol,respectively.The exponentials n and a for Bna reaction were (0.25±0.05) and (0.795±0.005),respectively.The reaction types and activation energies were in agreement with those obtained from the isothermal method,but the exponentials were optimized for better fitting and prediction.     

膦系阻垢剂阻碳酸钙垢机理的研究

在模拟循环水中, 通过静态阻垢实验研究了HEDP, PBTCA, ATMP和EDTMP对碳酸钙的阻垢性能, 在相同的加药浓度下(按物质的量浓度计)阻垢性能的强弱顺序为HEDP＞PBTCA＞ATMP＞EDTMP; 同时采用分子动力学方法, 模拟计算了阻垢剂负二价离子与方解石(104), (102), (202)和(113)面的相互作用. 结果表明: 阻垢剂分子中的膦酸基团和羧酸基团与碳酸钙中的Ca^2＋形成的离子键对吸附起到了主要作用, 同时阻垢剂与晶面间存在较弱的范德华力相互作用. 阻垢剂与各晶面的结合能强弱顺序为(113)≥(102)≥(202)＞(104); 分子中的羟基易与垢晶面形成氢键而加强阻垢效果; 羧基的位置不同对阻垢作用的影响不同. 将静态阻垢的实验结果与分子动力学模拟结果进行了相关性分析, 发现阻垢剂在(104)面和(102)面上的吸附对阻垢作用的贡献较大.     

不同质量调整法在消费者价格指数(CPI)中的应用

传统的消费者价格指数(CPI)存在着一定的质量偏差,不能真实地反映实际价格的变化.直接比较法、交叠法、生产成本法、链接法等质量调整法的应用均有一定的局限性,且缺陷较多,均指插补调整借助于缺失值插补的原理,以同一组内商品价格的平均变化率作为质量调整系数,能有效地降低价格指数的质量偏差。Hedonic质量调整法是以实际资料建立的回归方程为基础,运用数学的手段科学的将质量变化程度加以量化,因此与传统的质量调整法相比含有较少的主观因素,为CPI指数的准确度量提供了科学的质量调整依据.     

Structural Characterization and Retention Time Prediction for Components of Essential Oil of Meconopsis Integrifolia Flowers

A molecular structural characterization (MSC) method called reduced molecular electronegativity-distance vector (MEDVR) was used to describe the molecular structures of 55 components of meconopsis integrifolia flowers. By use of stepwise multiple regression (SMR) and partial least square (PLS) methods, a model with the correlation coefficient (R1) of 0.987 and the standard deviation (SD1) of 1.377 could be obtained. Then through multiple linear regression (MLR), another model with the correlation coefficient (R2) of 0.989 and standard deviation (SD2) of 1.395 could be constructed. Furthermore, in virtue of variable screening by the stepwise multiple regression technique (SMR), 8 vectors were selected to build up another model with its correlation coefficient (R3) and standard deviation (SD3) of 0.989 and 1.366, respectively. Then all the three models were evaluated by performing cross-validation with the leave-one-out (LOO) procedure, and the correlation coefficients (QCV) were 0.981, 0.976 and 0.979, respectively. The results show that the models constructed could provide estimation stability and favorable predictive ability.     

同源模建和分子对接研究HDAC1/HDAC8的选择性

组蛋白去乙酰化酶(HDACs)是近年来治疗肿瘤的重要靶标之一.由于HDACs包含多种亚型,且各亚型的生理功能存在一定的差异,其选择性抑制剂的开发已成为当前的研发热点.我们通过同源模建的HDAC1结构,与已有的HDAC8晶体结构的活性位点进行比较分析,探讨了对两者选择性有重要影响的残基,为基于受体的选择性抑制剂研究提供重要信息.同时选择了52个HDAC抑制剂,分别建立了HDAC1、HDAC8的活性值与对接打分值的线性回归模型.所建的HDAC1和HDAC8的线性构效关系模型的非交叉验证系数R2分别为0.82和0.80,表明具有一定的统计学意义.利用所建模型对已设计合成的化合物进行了预测,预测结果对HDAC1、HDAC8选择性抑制剂的优化改造提供了一定的指导意义.     

基于最小二乘支持向量机回归的背景偏振光谱二向反射分布建模分析

详细分析了土壤背景偏振光谱二向反射分布函数与探测角及探测方位角之间关系.提出了基于最小二乘支持向量机回归的偏振光谱二向反射分布函数建模,将有限实验观测条件下测量得到的少数偏振光谱二向反射分布函数扩展到2π空间范围内任意入射及观测条件.通过模型结果和实验结果分析比较,表明该模型能很好地满足准确度要求.     

组合曲线回归法计算螺旋扁管管内对流传热系数

针对螺旋扁管壁面温度难于准确测试的特点,提出采用线性曲线回归与非线性曲线回归相结合的方法进行管内传热系数计算.进行了光管与螺旋扁管管内对流传热实验,并用该方法计算管内对流传热系数.光管传热系数计算值与经典公式的大偏差小于6%.螺旋扁管管内传热系数的计算值略大于通过测量壁温获得的传热系数值,分析了二者存在差异的原因.组合...     

连续幂系数回归在人体血糖无创检测中的应用研究

血糖浓度的准确检测对于糖尿病的治疗具有重要的意义.本文采用连续幂系数回归方法有效地提高了近红外无创检测人体血糖浓度的预测精度.该方法是传统偏最小二乘法(PLS)的扩展,实现简易,且当幂系数选取恰当时,能够明显地提高预测精度.应用该方法分别建立了四成分葡萄糖实验和人体口服葡萄糖实验的定量分析模型,并利用该模型对预测集样本进行预测.实验结果表明,与PLS相比,该方法建立的定量分析模型不仅可以提高预测精度,而且可以针对不同的测量对象没定不同的幂系数以达到最佳的建模效果.根据不同个体灵活地选取幂系数,对于人体血糖浓度近红外无创检测研究具有很大的应用价值.     

A method to quantitatively estimate rainfall rate above water surface based on different spectra shapes generated by rainfall

A method combined with the nonlinear least-square regression to quantitatively estimate rainfall rate over water surface from the different spectrum shapes generated by rainfall in some frequency bands was presented.About 2000 min spectrum data generated by rainfall have been collected in an open-lake in Xiamen city.As a result,the spectrum shape in 15-30 kHz is fitted to log-linear law which allows classification of rain into three categories from the spectrum slope:no rain,drizzle(rainfall rate>10 mm/h)and heavy rain(rainfall rate>10 mm/h).Then,rainfall detection is made and rainfall rate is quantified in drizzle time with Logistic model in the frequency bands of 2-15 kHz,and the rainfall rate in heavy rainfall also quantified with log-linear regression.Finally,all measured spectrum data are used to calculate rainfall rate with the algorithm.The results show that the estimated rainfall rates are comparably coincident with the synchronously measured ones.The average error of accumulative rainfall per min is only l%-4%.     

Fast computation of observed cross section for ψ′ → PP decays

It has been conjectured that the relative phase between strong and electromagnetic amplitudes is universally -90° in charmonium decays. ψ′ decaying into a pseudoscalar pair provides a possibility to test this conjecture. However, the experimentally observed cross section for such a process is depicted by the two-fold integral, which takes into account the initial state radiative (ISR) correction and energy spread effect. Using the generalized linear regression approach, a complex energy-dependent factor is ...