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定量结构-活性/性质相关性研究中变量选择方法的研究——遗传算法和几种传统算法的比较 总被引:5,自引:0,他引:5
鉴于变量选择在QSAR/QSPR研究中的重要性。比较了遗传算法和几种传统的方法,如前进法、后退法及逐步回归法。结果表明,对于研究中所用数据,遗传算法较几种传统的方法为好,其原因可能由于传统的方法陷入了局部最优。遗传算法在变量较多的情况下方可显示出效率高和得到较好结果的优越性。对于变量的选择,遗传算法是一值得推荐的有效的方法。 相似文献
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鉴于变量选择在QSAR/QSPR研究中的重要性,比较了遗传算法和几种传统的方法,如前进法、后退法及逐步回归法.结果表明,对于研究中所用数据,遗传算法较几种传统的方法为好,其原因可能由于传统的方法陷入了局部最优.遗传算法在变量较多的情况下方可显示出效率高和得到较好结果的优越性.对于变量的选择,遗传算法是一值得推荐的有效的方法. 相似文献
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定量结构-活性/性质相关性研究中变量选择方法的研究——遗传算法和几种传统算法的比较 总被引:1,自引:0,他引:1
鉴于变量选择在 QSAR/QSPR研究中的重要性 ,比较了遗传算法和几种传统的方法 ,如前进法、后退法及逐步回归法 .结果表明 ,对于研究中所用数据 ,遗传算法较几种传统的方法为好 ,其原因可能由于传统的方法陷入了局部最优 .遗传算法在变量较多的情况下方可显示出效率高和得到较好结果的优越性 .对于变量的选择 ,遗传算法是一值得推荐的有效的方法 相似文献
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椭圆法用于阳极溶出伏安法测定微量银 总被引:6,自引:1,他引:6
用新物理量Vop的椭圆法对阳极溶出伏安法分析的含银离子浓度为10^5-10^-9mol/L的一系列溶液进行了研究。结果表明:光学方法与电化学方法所得分析结果相同;椭圆法可检测的浓度下限比电化学方法低一个数量级以上。而且测量的相对平均偏差也小于电化学方法。 相似文献
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《Analytical letters》2012,45(8):1511-1524
Abstract Two methods have been developed for the simultaneous determination of Amitryptiline and Perphenazine: the zero-crossing (I) and the derivative ratio spectrum (II) methods and both use the derivative spectrophotometry. The methods have been applicable in the ranges of 1 to 30 μg·ml?1 of Amitryptiline (I and II) and between 1 and 8 μg·ml?1 and from 1 to 7 μg·ml?1 of Perphenazine for the methods I and II respectively. The accuracy of the proposed methods have been studied and they have been used in the determination of Amitryptiline and Perphenazine in commercially available pharmaceuticals. 相似文献
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Vitaly E. Matulis Ekaterina G. Ragoyja Oleg A. Ivashkevich 《International journal of quantum chemistry》2020,120(9):e26159
Boron-dipyrromethene dyes (BODIPY) are of great interest nowadays mostly due to their valuable optical properties. Nevertheless, no systematic research of the optical property dependence on the structure of dyes has been performed yet. In this work, analysis of the available quantum-chemical methods for BODIPY optical property calculations has been carried out. The accuracy of eight DFT functionals has been studied. The solvation effects upon excitation have been considered within two schemes. The methods that predict the absorption and emission spectra of BODIPY derivatives with high accuracy have been proposed. Using the suggested methods, the influence of nature of substituents and their position in the BODIPY core on the optical spectra of the dyes has been studied. A complex pattern of red- and blue-shifts in optical spectra in dependence of nature and position of substituents has been revealed. The results of this work provide the way for efficient design of BODIPY derivatives with desired optical properties. 相似文献
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The published methods for the volumetric determination of the six platinum metals have been appraised. The lack of generally applicable and accurate methods is emphasized. No volumetric method has been recorded for the direct application to solutions of platinum metals, ores, concentrates or natural alloys, and only a few for determinations in synthetic alloys such as fire assay beads. Volumetric methods for the platinum metals are characterized by the absence of data concerning methods of dissolution. 相似文献
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Two methods have been developed for the determination of platinum group elements (PGEs) and gold in four geological reference materials: one using radiochemical neutron activation analysis and the other using nickel sulphide fire assay, followed by instrumental neutron activation analysis. The results from ten multiplicate measurements have been discussed in terms of precision and accuracy. The average precision for both methods is about 5%. Comparing the reported data with existing values in the literature, the accuracy of the proposed methods is good agreement in most cases. Detection limits in the range 0.001–0.015 ng have been derived for both methods under the operational conditions. 相似文献
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Wann DA Hinchley SL Borisenko KB Robertson HE Francis MD Nixon JF Rankin DW 《Dalton transactions (Cambridge, England : 2003)》2005,(11):1972-1978
The molecular structure of 2,4-di-tert-butyl-eta4-1,3-diphosphacyclobutadiene tin has been determined in the gas phase by electron diffraction using both the DYNAMITE and SARACEN methods. The suitability of many different theoretical methods for the calculation of structures of half-sandwich main-group metal complexes has been investigated, and, by comparison of the results with the experimental structures, suggestions have been made as to the most suitable methods for this class of compound. 相似文献
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Copper nanoparticles with different structural properties and effective biological effects may be fabricated using new green protocols. The control over particle size and in turn size-dependent properties of copper nanoparticles is expected to provide additional applications. Various methods for the synthesis of copper nanoparticles have been reported including chemical methods, physical methods, biological methods, and green synthesis. Biological methods involve the use of plant extracts, bacteria, and fungi. Commendable work has been done regarding the synthesis and stability of copper nanoparticles. There is a need to summarize the behavior of copper nanoparticles in different media under various conditions. Here, a complete list of the literature on the synthesis of copper nanoparticles, their properties, stabilizing agents, factors affecting the morphology, and their applications is presented. The importance of copper nanoparticles compared to other metal nanoparticles are due to high conductivity. Methods for the synthesis of copper nanoparticles, including green protocols using plants and micro-organisms compared chemical methods, have also been reviewed. 相似文献
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Three classes of arbitrary quantitative molecular similarity analysis (QMSA) methods have been computed using atom pairs, topological indices, and physicochemical properties. Tailored QMSA models have been developed using a selected number of TIs chosen by ridge regression. The methods have been applied to the K-nearest neighbor based estimation of log P of two sets of chemicals. Results show that the property-based and tailored QMSA methods are superior to the arbitrary similarity methods in estimating log P of both sets of chemicals 相似文献
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Three classes of arbitrary quantitative molecular similarity analysis (QMSA) methods have been computed using atom pairs, topological indices, and physicochemical properties. Tailored QMSA models have been developed using a selected number of TIs chosen by ridge regression. The methods have been applied to the K -nearest neighbor based estimation of log P of two sets of chemicals. Results show that the property-based and tailored QMSA methods are superior to the arbitrary similarity methods in estimating log P of both sets of chemicals 相似文献
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Isolation methods for the volatile components of grapefruit juice. Distillation and solvent extraction methods 总被引:1,自引:0,他引:1
Summary Five different methods including solvent extraction, distillation and simultaneous distillation-solvent extraction (SDE) have been compared for the isolation of the volatile components of grapefruit juice. The search for an adequare procedure was directed to obtaining aroma concentrates with an odour resembling that of the original grapefruit juice. The methods have also been compared in terms of some experimental parameters. The concentrates have been analyzed by fused-silica, capillary gas chromatography and the GC patterns have been compared in terms of the recovery efficiencies for high-, medium-, and low-volatility components. The SDE methods gave the best results, particularly when using the apparatus proposed by Godefrootet al. 相似文献