校正变换矩阵法及其在中芳香化合物同时测定中的应用

将目标变换因子分析中的自由浮动思想引入多元校正中，提出了一种新的多组分同时校正法－－校正变换矩阵法。将该法应用于紫外分光光度法同时测定五种芳香族化合物，结果令人满意。与目标因子分析法和卡尔曼波法比较，本法具有更好的校正准确度。     

校正变换矩阵法及其在多组分直接同时测定中的应用

将目标变换因子分析中自由浮动技术引入多元校准中，提出了一种新的多组分同时校准法———校正变换矩阵法。该法用于四组分氨基酸人工混合样品分析，结果令人满意，通过与传统目标变换因子分析法比较研究，表明该法用于组分光谱严重共线的波长范围时，其校准能力大大优于传统目标变换法。     

校正变换矩阵法用于水样中钙镁的分光光度法同时测定

本文提出了用基于目标因子分析中的自由浮动技术的校正变换矩阵法对钙镁进行光度法同时测定，研究了酸性铬兰Ｋ与钙镁显色体系同时测定条件及校正模型的选择。     

小波变换结合多维偏最小二乘方法用于近红外光谱定量分析

将小波变换和多维偏最小二乘法相结合用于近红外光谱定量校正模型的建立.首先将原始光谱进行小波变换分解,得到系列小波细节系数,通过选取一组受外界因素少、信息强的小波系数组成三维光谱阵,然后再采用多维偏最小二乘法建立校正模型.实验结果表明,该方法所建近红外校正模型的预测能力更强,并更具稳健性.     

小波变换结合多维偏最小二乘方法用于近红外光谱定量分析

将小波变换和多维偏最小二乘法相结合用于近红外光谱定量校正模型的建立。首先将原始光谱进行小波变换分解，得到系列小波细节系数，通过选取一组受外界因素少、信息强的小波系数组成三维光谱阵，然后再采用多维偏最小二乘法建立校正模型。实验结果表明，该方法所建近红外校正模捌的预测能力更强，并更具稳健性。     

小波变换-主成分回归分光光度法同时测定邻苯二酚、间苯二酚和对苯二酚三组分

根据小波变换具有将信号分频的特点,本文提出了将小波变换与主成分回归(PCR)相结合的一种多元校正算法。该法能更有效地去除噪声,提取有用信息,并将其用于分析邻苯二酚、间苯二酚、对苯二酚三组分体系。实验结果表明,本法比直接用主成分回归处理效果好,得到的平均相对误差从2．24％降低到1．19％。     

基于正交信号校正的秸秆青贮饲料粗蛋白近红外分析模型传递方法

探讨了基于不同数据预处理方法的正交信号校正在秸杆饲料近红外光谱模型传递中的应用.以141个秸杆青贮饲料样品为研究对象,以其粗蛋白含量为目标参数,研究了基于无处理、局部中心化、全局中心化和Z-score标准化预处理方法的正交信号校正,在源仪器(SPECTRUM ONE NTS)和目标仪器1(ANTA-RIS)与目标仪器2(FOSS 6500)之间的模型传递效果.实验表明:对于两台傅里叶变换型近红外光谱仪,采用局部中心化、全局中心化和Z-score标准化预处理方法的正交信号校正均可成功实现模型传递,其中局部中心化和全局中心化法的作用效果基本一致,且优于Z-score标准化法.对于傅立叶变换和光栅型近红外光谱仪,全局中心化的作用效果明显优于其它3组处理效果,且只有全局中心化预处理的正交信号校正传递后的模型可用于实际预测.     

序贯数论优化法在化学定量分析中的应用

将序贯数论优化(SNTO)法用于二维多组分数据的约束背景双线性化(CBBL)和基于最小中位数平方(LMS)法的稳健多元校正的优化过程,以进行多组分同时测定。对于所选数学函数和在CBBL中与变步长广义模拟退火(VSGSA)法进行了比较, SNTO法都取得了令人满意的结果。同时, 对于多元校正, 将基于SNTO的LMS法用于模拟和实际体系, 结果表明LMS法是一种稳健的算法。SNTO法的原理清晰, 且易于实现,是一种较实用的全局优化方法。     

Daubechies小波主成分回归法机理及算法研究

将小波变换与主成分回归相结合,提出一种新型多元校正算法---小波基主成分回归法。理论分析和仿真实验表明,该法可更有效地去除噪声,提取有用信息。将其用于氯霉素及甲硝唑实际药物体系分析,与主成分回归法(PCR)相比,得到的回收率总平均相对误差由1.70%下降到0.90%。此外,通过将统计判据和小波多尺度分析相结合,发展了一种新的因子数判定方法。理论和实验研究表明,该法比传统因子数判定法具有更高的可靠性。     

傅里叶变换用于铁和锌的同时光度测定

研究了傅里叶变换技术用于铁锌二组分的同时分光光度测定，采用傅里叶变换对吸光度数据进行预处理，再结合目标转换因子分析或偏最小二乘分析，结果较普通的目标转换因子分析或偏最小二乘法有显著改善。以傅里叶变换－偏最小二乘法就用于实际铝合金样品中铁和锌的同时测定，结果令人满意。     

Comparison of high-speed counter-current chromatography and high-performance liquid chromatography on fingerprinting of Chinese traditional medicine

Active constituents of Chinese traditional medicine (CTM) are influenced by soils, climates, and growth stages. Therefore, fingerprint is important in quality control of CTM. Our studies showed for the first time that high-speed counter-current chromatography (HSCCC) could be applied in the development of fingerprint of CTM. Twelve components were separated from extracts of three crude samples of Salvia miltiorrhiza Bunge, which were collected from different growth locations. All 12 components of each sample were isolated within 13 h coming with good correspondence by using HSCCC. Relative standard deviation (R.S.D.) values of the retention time in HSCCC separation was less than 3% satisfied the precision requirements of national standards in the fingerprint development. As a new approach, HSCCC was compared to the conventional approach-HPLC in our experiments. The fingerprint developed by HPLC comprised 11 peaks that collected within 45 min. R.S.D. values of retention times of the corresponding peaks in HPLC analysis were very small (maximum 0.66% and average 0.10%). In conclusion, HSCCC was a feasible method to be used in the development of fingerprint of CTM.     

一种双组分单层结构有机光导体的制备及性能考查

目前,有机光导体(organic photo conductor)大部分采用双层结构,即拥有电荷产生层(CGL)和电荷传输层(CTL)的功能分离型结构。这种结构可有效地降低热激发,暗衰减速度,并能减少单层结构中不同载流子的复合概率。其中CGL一般是将颜料(CGM)微粒分散于高分子树脂内制成,CTL则由树脂中掺人一定量的电荷传输材料CTM(一般为分子级的电子受体或给体)。曝光时,CGL吸收光子产生的电荷(空穴和电子),注人CTL中,在表面电荷产生的电场的作用下,传输至OPC表面,与这部分的表面电荷形成静电潜影。     

虚证与微量元素研究

近年来．科研工作者报道了大量中成药中微量元素的音量．并从性味、归经、炮制、药效等诸多方面探讨了与微量元素的关系．尤其是研究证实微量元素与虚证证型有密切关系,对虚证患者血清或发中锌值降低、铜／锌比值增高等认识较统一．为中医辨证论治提供了比较客观的指标．本文综述了微量元素与中医各种虚证证型的研究,以及微量元素与补虚中成药之间的研究概况．提示微量元素与虚证中医药的研究将为中医药的更高层次的探索开辟新路．     

Silane compounds in hot-water pipe and cable technology

The problems of technique and equipment used in the crosslinking of polyethylene polymer are discussed. The practice of organosilicon chemistry for crosslinking of polyethylene chains is also considered. The use of a Cavity Transfer Mixer (CTM) for control of silane-based crosslinking is described and the properties of the resultant polymers are tested. Use of this crosslinking method via the CTM produces polyethylene with improved hot-water characteristics.     

方酸衍生物的光敏性与结构关系的理论研究

量子化学方法早已成功地运用于探索药物分子的定量构效关系（QSAR）[1，2]，然而通过查阅近十几年的CA，发现用该方法进行有机光导材料（OPC）的QSAR研究工作甚少［3，4］．据推测，造成这种情况的原因是，影响OPC的光导性能的因素太多．例如，化合物的纯度、电行产生层（CGL）厚度、电行产生材料（CGM）与高分子粘结剂的配比、颗粒大小、结晶度、堆积方式、从CGL到电荷传输层（CTL）的空穴注人效率等．这么多的影响因素无疑是量子化学方法研究OPC的难点．随着大量OPCat合成出来及OPC研究的逐步深入，采用量子化学方法探讨化…     

方酸衍生物的光敏性与结构关系的理论研究

The geometries of bis(4-dimethylaminophenyl)squaraine and its N and C-2 derivatives have been obtained by AMl and Gaussian 92.The relationship between their photosensitivties and geometries has been studied respectively. The linear relationships between oxidation Potential (EOX) of compounds 1-6 and their HOMO energy (EH), between the Photosensitivity (lgE0.5) of compound 1-5 and ΔET-GOX (the difference of the oxidation potential of charge-transporting material (CTM) and charge-generating material (CGM)), between lgE0.5 and ΔET-G (the difference of the HOMO energy of CGM and CTM) have been studied respectively by the least square fitting method. The result indicates that Eox and EH exhibit certain linearity (r=0.883), the correlation coefficient of lgE0.5 and ΔET-G (r=0.980) is greater than that of lgE0.5 and ET-GOX (r=0.883). It is concluded that the method of calculating the HOMO energy is better than that of detecting the oxidation potential during the study of QSAR of bis(4-dimethylaminophenyl)and its C-2 derivatives. According to the linear relationship obtained by AM1,bis(4-dimethylamino-2,6-fluorophenyl)squaraine has good photosensitivty.     

小儿营养不良患者微量元素变化与中医辩证分型关系的探讨

对115例小儿营养不良患者．经测试头发微量元素含量的变化，发现中医不同的辩证分型中，徽量元素的缺乏或偏高各有不同的变化，提示在治疗上，除辩证外，可选择应用某微量元素含量高的同类中药进行治疗，能提高临床疗效．     

TiOPc-NiPc复合体系光电导性能的研究

酞菁化合物由于价廉、稳定、低毒、具有广泛的光谱响应,因而作为有机光电导材料的研究开发已引起国内外的广泛兴趣［１～４］．酞菁分子是一个有１６个π电子的平面环状轮烯发光体系,由于分子叠层聚集不同而存在多种晶体构型,其光电导性能随晶型发生变化［１,２］．汪...     

Magnetic anisotropy of the antiferromagnetic ring [Cr8F8Piv16

A new tetragonal (P42(1)2) crystalline form of [Cr8F8Piv16] (HPiv = pivalic acid, trimethyl acetic acid) is reported. The ring-shaped molecules, which are aligned in a parallel fashion in the unit cell, form almost perfectly planar, regular octagons. The interaction between the CrIII ions is antiferromagnetic (J = 12 cm(-1)) which results in a S = 0 spin ground state. The low-lying spin excited states were investigated by cantilever torque magnetometry (CTM) and high-frequency EPR (HFEPR). The compound shows hard-axis anisotropy. The axial zero-field splitting (ZFS) parameters of the first two spin excited states (S = 1 and S = 2, respectively) are D1 = 1.59(3) cm(-1) or 1.63 cm(-1) (from CTM and HFEPR, respectively) and D2 = 0.37 cm(-1) (from HFEPR). The dipolar contributions to the ZFS of the S = 1 and S = 2 spin states were calculated with the point dipolar approximation. These contributions proved to be less than the combined single-ion contributions. Angular overlap model calculations that used parameters obtained from the electronic absorption spectrum, showed that the unique axis of the single-ion ZFS is at an angle of 19.3(1) degrees with respect to the ring axis. The excellent agreement between the experimental and the theoretical results show the validity of the used methods for the analysis of the magnetic anisotropy in antiferromagnetic CrIII rings.     

近红外敏感的功能分离型有机光接受体系的光导性能研究Ⅰ.酞菁氧钒晶粒尺寸对其体系光导性能的影响

激光打印和静电复印技术是当今信息处理、加工与传递的重要手段之一在这项综合性技术的发展中,光导材料的制备与选择一直是最为活跃的一个方面。近年来,激光打印机广泛使用半导体二极管激光打印头,其发射电磁波长在近红外区(780 nm~830 nm),要求对此范围敏感的新型光导材料满足其工作要求。