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51.
用人工神经网络和多元回归方法对含2个碳的21个卤代化合物的35个化学位移进行计算机图像模拟,结果表明,人工神经网络方法优于多元回归方法,同时此种方法处理这类问题有明显的优势,波谱模拟技术在有机化合物结构解析中是非常有用的方法。 相似文献
52.
《Surface and interface analysis : SIA》2005,37(7):589-607
The accuracy of quantitative XPS analysis can be improved using predetermined transmission functions. Two different calibration methods are used for estimating the transmission function T(E) of a photoelectron spectrometer, applying a survey spectra approach (SSA) and a quantified peak‐area approach (QPA) to minimize the quantification error. For the SSA method, Au, Ag and Cu spectra measured with the Metrology Spectrometer II have been used. The new QPA method was built up from Au 4f, Au 4d, Au 4p3/2, Ag 3d, Ag 3p3/2, Cu 3p, Cu 2p3/2, Ge 3p and Ge 2p3/2 standard peak areas, applying adequate ionization cross‐sections and mean free path lengths for different pass energies (10 and 50 eV), lens modes (large area, large area XL, small area 150) and x‐ray sources (Al/Mg Twin and Al Mono). In the energy range 200–1500 eV a transmission function T(E) = a0 + b1E (where a0, b1 and b2 are variable parameters) was found to give an appropriate approximation for eight tested spectrometer settings, implementing the largest changes in the case of pass energy variations. Determination and application of the transmission functions were integrated in the XPS analysis software (UNIFIT 2004) and tested by means of an Ni90Cr10 alloy. The results demonstrate the practicability of the SSA and QPA methods, giving decreased errors of <8% in comparison with errors up to 38% obtained using Wagner's sensitivity factors. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
53.
Summary A new porous polyaromatic ester packing was synthetized for high performance liquid chromatography. The relationship between retention and chain length of the members of homologous series of alkylbenzenes, N-alkylanilines, alkylarylethers, alkylbenzoates and alkylarylketones on this new stationary phase using different eluents was investigated. Using the alkylarylketone scale the retention indices of the homologues and test compounds were calculated. The results were compared with those obtained for poly (styrene-divinylbenzene) polymers. For both types of packing the first members of each homologous series gave non-linear behaviour. The methylene group index increments are different for the studied homologous series; thus there is no simple additivity of the retention indices. The efficiency of the porous polymeric columns is a function of the capacity factor of the solute and the organic component of the eluent. 相似文献
54.
Simulation of aerated lagoon using artificial neural networks and multivariate regression techniques
Karla Patricia Oliveira-Esquerre Aline C. da Costa Roy Edward Bruns Milton Mori 《Applied biochemistry and biotechnology》2003,106(1-3):437-449
The aim of this study was to develop an empirical model that provides accurate predictions of the biochemical oxygen demand
of the output stream from the aerated lagoon at International Paper of Brazil, one of the major pulp and paper plants in Brazil.
Predictive models were calculated from functional link neural networks (FLNNs), multiple linear regression, principal components
regression, and partial least-squares regression (PLSR). Improvement in FLNN modeling capability was observed when the data
were preprocessed using the PLSR technique. PLSR also proved to be a powerful linear regression technique for this problem,
which presents operational data limitations. 相似文献
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58.
Per Hyltoft Petersen 《Accreditation and quality assurance》2002,7(11):488-493
The validity of any model depends on its ability to imagine the situation or problem to which it is applied. Further, the
assumptions made in relation to the model are determining for the actual outcome. Within the field of clinical biochemistry
a lot of models for analytical quality specifications, based on a variety of concepts and ’clinical settings’, have been proposed.
A hierarchical structure for application of these approaches and models has been agreed on at several occasions in 1999. In
this hierarchy, the highest rank is given to evaluation of analytical quality specifications based on ’clinical settings’/’clinical
outcome’ models, followed by specifications based on biological variation and on ’clinicians opinions’. This contribution,
deals with the problems of combining random and systematic errors and the implications of application of different models
to a variety of clinical settings.
Received: 1 June, 2002 Accepted: 17 July 2002
Presented at the European Conference on Quality in the Spotlight in Medical Laboratories, 7–9 October 2001, Antwerp, Belgium 相似文献
59.
The melting process of constrained nylon 6 fibers has been studied to estimate the true melting point of its original crystals.
The melting peak became simpler in shape and shifted to higher temperature with increasing fiber-axis restricting force. When
heating rate, β, was increased, the temperature where the melting curve initially departs from its baseline, Tsm, decreased
steeply in the range of 45 to 60°C min-1, and increased linearly with increasing β above 60°C min-1. By linear extrapolation of Tsm to 0°C min-1, the temperature of ca 190°C was obtained for the melting temperature of the original nylon 6 crystals. This seems to correspond
to the zero-entropy-production melting of the most imperfect crystallites of the nylon 6 fabric.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
60.
Multiple zigzag chains of length n and width m constitute an important class of regular graphene flakes of rectangular shape. The physical and chemical properties of these basic pericondensed benzenoids can be related to their various topological invariants, conveniently encoded as the coefficients of a combinatorial polynomial, usually referred to as the ZZ polynomial of multiple zigzag chains . The current study reports a novel method for determination of these ZZ polynomials based on a hypothesized extension to John–Sachs theorem, used previously to enumerate Kekulé structures of various benzenoid hydrocarbons. We show that the ZZ polynomial of the multiple zigzag chain can be conveniently expressed as a determinant of a Toeplitz (or almost Toeplitz) matrix of size consisting of simple hypergeometric polynomials. The presented analysis can be extended to generalized multiple zigzag chains , i.e., derivatives of with a single attached polyacene chain of length k. All presented formulas are accompanied by formal proofs. The developed theoretical machinery is applied for predicting aromaticity distribution patterns in large and infinite multiple zigzag chains and for computing the distribution of spin densities in biradical states of finite multiple zigzag chains . 相似文献