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61.
A correction method is proposed for the quantitative determination of stoichiometric ratios in porous materials by electron microprobe analysis. Analysis of this kind of material is complicated by an imperfect surface that can only be improved to some extent. The correction is based on a linear dependence (different for each element) of the analyses on a sum of weight concentrations of oxides. With this correction it is possible to use analyses affected by the imperfection of the surface with much better confidence compared to common normalisation. An example is presented for a series of ceramic superconductors Bi2.1(SrCa)2.9Cu2O8+. 相似文献
62.
对甲醛单分子热反应模拟给出了分子渠道Eckart垒,计算了该渠道在不同温度下的隧道校正因子,研究了分子渠道与游离基渠道间的相互作用,计算了存在反应渠道间相互作用时各渠道的K_(uni)(i)、Ea(i),分子渠道考虑隧道效应,而游离基渠道无隧道效应,计算结果与实验结果一致。 相似文献
63.
This work describes a hybrid procedure for eliminating major interference sources in aqueous near-infrared (NIR) spectra, that include aqueous influence, noise, and systemic variations irrelevant to concentration. The scheme consists of two parts: extension of wavelet prism (WPe) and orthogonal signal correction (OSC). First, WPe is employed to remove variations due to aqueous absorbance and noise; then OSC is applied to remove systemic spectral variations irrelevant to concentration. Although water possesses strong absorption bands that overshadow and overlap the absorption bands of analytes, along with noise and systematic interference, successful calibration models can be generated by employing the method proposed here. We show that the elimination of major interference sources from the aqueous NIR spectra results in a substantial improvement in the precision of prediction, and reduces the required number of PLS components in the model. In addition, the strategy proposed here can be applied to various analytical data for quantitative purposes as well. 相似文献
64.
Jian-binSong Min-qiaoRen Qing-yongChen Shu-yunWang Qing-xiangZhao Hong-fangZhang 莫志深 《高分子科学》2004,(5):491-496
Based on the X-ray scattering intensity theory and using the approximate expression for the atomic scattering factor, the correction factors for three crystalline peaks and an amorphous peak of Nylon 1212 were calculated and the formula of degree of crystallinity of Nylon 1212 was derived by a graphic multipeak resolution method. The degree of crystallinity calculated from the WAXD method is compatible with those obtained by density and calorimetry methods. 相似文献
65.
Correlated intermolecular interaction components from asymptotically corrected Kohn-Sham orbitals 总被引:1,自引:0,他引:1
SONG Huajie XIAO Heming & DONG Haishan . Department of Chemistry Nanjing University of Science Technology Nanjing China . Institute of Chemical Materials China Academy of Engineering Physics Mianyang China 《中国科学B辑(英文版)》2004,47(6):466-479
In these years there was considerable interest inunderstanding of intermolecular forces in energetic(explosive) systems[1—3]. The supermolecular approach(SM) is widely adopted for calculating ab initio in-termolecular interactions. Nevertheless, it is unable toprovide physically meaningful interaction contribu-tions such as electrostatic, induction, repulsion anddispersion energies. In contrast, the symmetry-adaptedperturbation theory (SAPT)[4—8] has the ability to de-rive these correlated… 相似文献
66.
本文提出在原子吸收光谱测定中,采用Smith-Hieftje法校正背景时,空心阴极灯供电条件(即最佳宽窄脉冲电流)的选择依据和选择方法;并给出24个常见元素的宽窄脉冲电流的选定结果。 相似文献
67.
小波变换用于高效液相色谱的基线校正 总被引:26,自引:9,他引:26
本文根据小波变换将信号分频的性质,用Daubechies小波成功地解决了高效液相色谱中基线校正问题,用于定量分析乳酸-稀土络合物体系中的十六个稀土元素,所得结果与仪器给出了结果进行比较,准确度提高,重现性良好。 相似文献
68.
The intramolecular electrophilic substitution in 6-functionalized 1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-diones was used for the synthesis of pyrimido[4′,5′:3,4]-pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione, pyrimido[4′,5′:3,4]pyrrolo[2,1-c][1,2,4]benzo-triazine-8,10(7H,9H)-dione, and 2H-pyrimido[4′,5′:3,4]pyrrolo[1,2-a]indole-2,4,11(1H, 3H)-trione derivatives.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2180–2185, December, 2006. 相似文献
69.
70.
在pH4.3的B-R缓冲体系中,用微相吸附-光谱修正技术[1]研究了茜素红(ARS)与牛血清白蛋白(BSA)、人血清白蛋白(HSA)的结合反应。其吸附结合常数分别为:KBSA-ARS=3.950×104,KHSA-ARS=4.377×104。染料与蛋白的最大结合数分别为NARS∶NBSA=9∶1,NARS∶NHSA=7∶1。经光谱修正技术计算结合产物的实际摩尔吸光系数分别为εBSA-ARS(537nm)=2.517×104L.mol-1.cm-1,εHSA-ARS(519nm)=2.051×104L.mol-1.cm-1,检出限BSA为19mg/L,HSA为23mg/L。经探讨该结合反应机理符合Langmuir吸附聚集反应方程。 相似文献