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71.
最小一乘稳健多元分析校正 总被引:1,自引:3,他引:1
本文论述最小一乘求解的多元分析校正算法,探讨了最小一乘较常规最小二乘法及其他隐健算法的优点。用计算机数值模拟及实际多组分光谱体系对方法进行了检验,展示了最小一乘法在分析化学计量学中实际应用的可行性。 相似文献
72.
合成了导电性TCNQ盐Cu(pn)2(TCNQ)n(n=2和3,pn=1,2-丙二胺,TCNQ=7,7,8,8-四氰基对苯二醌二甲烷)。红外光谱、电子光谱和X-光电子能谱研究表明TCNQ盐中存在TCNQ°和TCNQ-,TCNQ°与TCNQ-之间发生了部分电子转移,致使铜呈混合价态。它们的粉末室温电导率为1.1×10-5~2.4×10-6ohm-1cm-1。 相似文献
73.
74.
Jian X. Gao Jian C. Wang Chong L. Song T. Liu Tian D. Hu Ya N. Xie J. Zhang G. Wang H. Yang 《Journal of solution chemistry》2006,35(1):113-119
NMR spectroscopy was used to show that the symmetry of the crown ether bis(C6) is increased by an increase of the alkali metal
cation radius. The EXAFS spectrum demonstrates that a seven oxygen atom coordinated configuration is present in the bis(C6)/Cs+/NPME system, where NPME denotes o-nitrophenylmethyl ether. The seventh oxygen in this complex, besides the six crown ether oxygens of bis(C6), may come either
from a H2O molecule or an NO3− ion. 相似文献
75.
Effects of polystyrene-encapsulated magnesium hydroxide on rheological and flame-retarding properties of HIPS composites 总被引:1,自引:0,他引:1
In this study, polystyrene (PS)-encapsulated magnesium hydroxide (Mg(OH)2) was successfully prepared by in situ polymerization of styrene on the surface of Mg(OH)2 in a high-speed mixer. A large amount of PS chemically bonded on Mg(OH)2 surface was confirmed by means of FT-IR, TGA and SEM. A series of composites of high impact polystyrene (HIPS) were prepared by melt blending in a co-rotating twin-screw extruder. The effects of PS-encapsulated filler on the properties of HIPS composites were studied by SEM, rheology and combustion tests (horizontal burning tests and cone calorimetry). The dispersion and adhesion patterns of PS-encapsulated Mg(OH)2 in HIPS matrix were investigated through FT-IR and SEM. The experimental results demonstrated that comparing to the composites containing untreated filler, the rheological and flame retardant properties of those containing PS-encapsulated filler were found to be significantly improved. This improvement is mostly attributed to a better dispersion of the encapsulated filler and a strong adhesion between the filler and matrix. 相似文献
76.
Dispersion of MoO3, NiO, ZnO on rutile TiO2 with low specific surface area was studied with Mercury Porosimeter, SEM, XPS and Ammonia Extraction method. The dispersion thresholds of MoO3, NiO, ZnO on three rutile TiO2 carriers were obtained with XPS, and com-pared with those on anatase TiO2 with high specific surf are area. Ammonia Extraction method was used to identify the surface oxide species interarting with support surface in different strength and it was found that the proportions of oxides that can not be extracted by ammonia extraction are different for MoO3, NiO and ZnO which are supported on rutile TiO2. 相似文献
77.
Recent progress in combinatorial chemistry and parallel synthesis has radically changed the approach to drug discovery in the pharmaceutical industry. At present, thousands of compounds can be made in a short period, creating a need for fast and effective in silico methods to select the most promising lead candidates. Decision forest is a novel pattern recognition method, which combines the results of multiple distinct but comparable decision tree models to reach a consensus prediction. In this article, a decision forest model was developed using a structurally diverse training data set containing 232 compounds whose estrogen receptor binding activity was tested at the U.S. Food and Drug Administration (FDA)'s National Center for Toxicological Research (NCTR). The model was subsequently validated using a test data set of 463 compounds selected from the literature, and then applied to a large data set with 57,145 compounds as a screening example. The results show that the decision forest method is a fast, reliable and effective in silico approach, which could be useful in drug discovery. 相似文献
78.
79.
The oxygen reduction reaction (ORR) at neutral pH in various aqueous chloride-containing solutions was investigated voltammetrically. In particular, the ORR was performed in high chloride containing aqueous media including authentic and synthetic seawater under oxygen saturated conditions and compared with that in aqueous nitrate and perchlorate media. The experimental voltammograms revealed a two-electron process forming hydrogen peroxide in low chloride media. In contrast, high concentration chloride solutions, including both synthetic and authentic seawater showed an increase of overpotential, accompanied by a splitting of the voltammetric peak into two one-electron features indicating the formation of superoxide in the first step and its release from the silver-solution interface. The implications for silver nanoparticle toxicology are discussed given the markedly greater toxicity of superoxide over peroxide and the high levels of chloride in biological media as well as in seawater.Superoxide produced at silver electrode in seawater. 相似文献
80.