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101.
人工神经网络方法预测气相色谱保留值 总被引:8,自引:2,他引:8
本文运用一典型的人工神经网络模型-“反向传播“模型的改进形式,研究了诱导效应指数I,摩尔折射度Ro,疏水亲脂参数IgP,以及分子联通性指数与气象色谱保留行为的关系,实现了对色谱保留植的预测。神经网络预测模型的最大相对误差不超过8.7%。结果表明,该方法性能良好,可望成为色谱保留值预测的有效手段。 相似文献
102.
103.
三羟甲基氨基甲烷与苦味酸(Pic)铜在乙醇水混合液中反应,制得少见的不对称氢键连接的超分子化合物{Cu[H2NC(CH2OH)3]2}{Pic}2?H2O。晶体属三斜晶系,空间群为P ,晶胞参数为a = 6.894(1),b = 8.219(1),c = 13.543(3) ? ?= 79.290(1),?= 8 3.36(2), ?= 84.590(1)埃轿狢20H30CuN8O22,V = 746.9(2) 3,Z = 1,Dc = 1.774 g/cm3,F(000) = 411,?= 0.844 mm-1,R = 0.0334,Rw = 0.0863。在配合物的结构单元中, Cu2+位于对称中心,分别与2个四齿配体(三羟甲基氨基甲烷)中的2个OH,1个NH2,三齿配位,呈笼状螯合。而另一个OH,因配体和中心离子构型的限制,不参与配位。 相似文献
104.
人工神经网络及其在分析化学中的应用 总被引:31,自引:1,他引:31
人工神经网络是一种新兴的计算方法,有着广阔的发展前途,目前在分析化学领域已经有了多方面的应用。本文简要介绍了人工神经网络的原理及其在分析化学中的应用。 相似文献
105.
0IntroductionInrecentyearsgreatattentionhasbeenpaidtosupramolecularchemistryandawidevarietyofnet鄄workshavealreadybeenconstructedbasedupontheprincipleofcrystalengineering[1~3].Usually,variousmultifunctionalorganicligands,bothrigidandflexiblemulticarboxyli… 相似文献
106.
For an arbitrary poset P, subposets {P
i
: 1ik} form a transitive basis of P if P is the transitive closure of their union. Let u be the minimum size of a covering of P by chains within posets of the basis, s the maximum size of a family of elements with no pair comparable in any basis poset, and a the maximum size of an antichain in P. Define a dense covering to be a collection D of chains within basis posets such that each element belongs to a chain in D within each basis poset and is the top of at least k-1 chains and the bottom of at least k-1 chains in D. Dense coverings generalize ordinary chain coverings of poset. Let d=min {|D|–(k–1)|P|}. For an arbitrary poset and transitive basis, a convenient network model for dense coverings yields the following: Theorem 1: da, with equality iff P has a minimum chain decomposition in which every pair of consecutive elements on each chain are comparable in some basis poset. Theorem 2: usda. Theorem 3: s=d iff s=a. The most interesting special case is where the transitive basis expresses P as the product of two posets, in which case u and s measure the minimum and maximum sizes of unichain coverings and semiantichains. 相似文献
107.
Cruz A. J. G. Araujo M. L. G. C. Giordano R. C. Hokka C. O. 《Applied biochemistry and biotechnology》1998,(1):579-592
Cephalosporin C production process withCephalosporium acremonium ATCC 48272 in synthetic medium was investigated and the experimental results allowed the development of a mathematical model
describing the process behavior. The model was able to explain fairly well the diauxic phenomenon, higher growth rate during
the glucose-consumption phase, and the production occurring only in the sucrose-consumption phase.
Moreover, the process was simulated utilizing the neural-networks technique. Two feed-forward neural-networks with one hidden
layer were employed. Both models, phenomenological and neural-networks based, satisfactorily describe the bioprocess. The
difficulties in determining kinetic parameters are avoided when neural networks are utilized. 相似文献
108.
D. N. Dybtsev M. P. Yutkin E. V. Peresypkina A. V. Virovets Y. Hasegawa H. Nishihara V. P. Fedin 《Russian Chemical Bulletin》2007,56(9):1782-1786
The reaction of Co(NO3)2·6H2O with 1,3,5-benzenetricarboxylic acid (H3btc, trimesic acid) in DMF at 100 °C afforded the coordination polymer [Co3(dmf)6(btc)(Hbtc)(H2btc)]··9H2O (1) (dmf is N,N′-dimethylformamide, DMF). According to the X-ray diffraction study, the metal-organic coordination polymer is composed of
planar honeycomb (6,3) networks, in which the organic benzenetricarboxylate anions and the inorganic Co2+ cations play a role of three-connected nodes. Disordered water molecules are intercalated between the layers. A study of
the magnetic properties showed the presence of a weak antiferromagnetic coupling between the Co2+ ions (S = 3/2).
Dedicated to Academician G. A. Abakumov on the occasion of his 70th birthday.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1719–1723, September, 2007. 相似文献
109.
L. F. Kosyanchuk N. V. Kozak O. I. Antonenko G. Ya. Menzheres Yu. S. Lipatov 《Theoretical and Experimental Chemistry》2006,42(6):357-363
For semi-interpenetrating polymer networks (semi-IPNs) based on an incompatible polyurethane network/linear polymethylmethacrylate
pair formed in situ in the presence of 3d metal chelates, we have studied the effect of the system composition on the kinetics
of formation of the components and the nature of complex formation between the metal compound and the polymer matrix. The
ratio of the system components has been shown to have an effect on the selection of the macroligand in formation of complexes
of the metal chelate with the polar groups of the semi-IPN, where the general character of the kinetic behavior for the formation
of the network and the linear polymer is preserved.
__________
Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 42, No. 6, pp. 351–356, November–December, 2006. 相似文献
110.
取代苯酚的定量结构-活性/性质相关性研究 总被引:10,自引:0,他引:10
在分子拓扑理论基础上,提出了一个新的价连接性指数~nG=∑(E_i·E_j· E_k...),其中~0G=∑(E_i),~1G=∑(E_i·E_j),并用~0G,~1G研究了取代苯酚( 含Cl,Br,INH_2,NO_2,COOH,烷基、环烷基、苯基等)的溶解度,辛醇/水分 配系数及对黑曲霉、浮萍、细胞色素P-450、酵母菌等的生物活性,给出了相关方 程。结果表明,新方法计算简单,使用方便,预测值与相应的实验值较好吻合。 相似文献