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J. Comput. Sci. Eng. Vol.
9 (2013)
314-365 |
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Application of the grey system theory in analysis of track irregularity
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Haijiao Li
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J. Comput. Sci. Eng.
9 (2013) 314-319
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June 20, 2013 |
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Abstract: As a time
series with random characteristics, Track Quality Index
(TQI) is an important indicator to measure the track
condition. Based on the grey system theory, the paper
researches the relationship among mainly indicators of
TQI, and predicts the future TQI value through residual
correction model in order to provide theoretical support
for maintenance and repair. |
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Keywords:TQI,
Track state, Grey correlation degree,
Residual correction GM(1,1) model.
 :
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A New Multi-informational Dicision-making Approach of Digitized Intelligence in Bio-medical Engineering
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Xiaonan Xiao |
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J. Comput. Sci. Eng. 9 (2013) 320-325 ！ Published June
20, 2013
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Abstract:Informationizing, digitizing, computerizing and intelligentizing of medical decision is a interdisciplinary frontier subject of great prospects and significance that needs to apply medical
science, mathematics, information science and computer science. The defects of the traditional medical decision are resulted from lack of thorough data analysis and digitized processing of
the complex medical information. When making a diagnosis, doctors tend to depend on their subjective judgment, which more often than not leads to diagnosis errors. Therefore, this paper,
based on a brand-new methodology applied in optimized decision-making of digitized medical information, extends the non-digitized medical information decision making into the digitized one
in its broad sense. By making full use of modern information decision and statistical analysis method, the author studies and analyzes substantial non-homomorphic digitized information in
medical diagnosis and builds a comprehensive and multi-informational optimized decision model of digitized medical information. This model provides a new theory and approach that can
further informationize medical dicision making and can promote the efficiency of comprehensive medical decision making. Meanwhile, it will accelerate the digitizing, informationizing and
computerizing of medical decision. |
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Keywords:Informationizing,
Digitizing, Intelligentizing, Data mining,
Medical information optimized decision.
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The influence of molecular lowest-energy conformation on the quality of the subsequent quantitative structure-activity relationship models
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Jiazhong Li, Juanjuan He, Beilei Lei, Huanxiang Liu
and Paola Gramatica
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J. Comput. Sci. Eng. 9 (2013) 326-355 ！ Published June
20, 2013
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Abstract:A basic problem in QSAR modeling is how to obtain proper molecular conformations to generate descriptors. In pharmaceutical chemistry, it is ideal if the active conformation can
be obtained, otherwise lowest-energy conformation is commonly used. There are different ways to minimize a molecule, but if it can be reasonably minimized to its global lowest-energy
conformation instead of a local one is suspectable. Unfortunately this problem is generally neglected by most of the researchers. Considering that different conformations may influence the
quality of the subsequent QSAR models, here the conformation searching process is used to ensure that a molecule is minimized to its global lowest-energy conformation, and accordingly
QSAR models are evloved. The molecular conformations without searching process, maybe just local lowest-energy, are used as comparison. Three datasets with various structural
complexities and flexibilities are investigated. For each dataset, six different lowest-energy conformations are generated and six model populations are established accordingly. The results
indicate that different optimization processes can influence the quality of the QSAR models, and global and local lowestenergy conformations have different performance in QSAR modeling.
Furthermore, to get the proper global lowest-energy molecular conformation is vital for the subsequent QSAR model development and new query prediction.
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Keywords:Quantitative structure-activity relationship (QSAR),
Global lowest-energy molecular conformation,
Local lowest-energy molecular conformation,
Multiple linear regression (MLR)
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Theoretical study of stereoselectivity for syn-selective cross-aldol reactions of aldehydes catalyzed by chiral diamine organocatalysts
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Chengyan Zhao, Aiping Fu, Hongliang Li, Ping Wang, Yong Xu and Yunbo Duan
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J. Comput. Sci. Eng. 9 (2013) 356-362 ！ Published June
20, 2013
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Abstract:Quantum mechanical calculations have been performed to study the stereoselectivities in the direct cross-aldol reactions of aldehydes catalyzed by simple chiral diamines. The
detailedcomputational studies on the stereochemistrycontrolling step of the subject reactions have been presented by DFT calculations at the B3LYP/6-31G* level. The poor agreement
between the calculated and the observed diastereomeric ratio and enantiomeric excess values is obtained for all diamines catalysts. Further M062X calculations can provide a reasonable
explanation for the observed syn-selectivities of the asymmetric cross-aldol reaction between propionaldehyde and 4-nitrobenzaldehyde. |
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Keywords:
Organocatalysis, Syn-aldol, Diamine, Stereoselectivity, DFT.
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The finite Yang-Laplace Transform in fractal space
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Guangsheng Chen
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J. Comput. Sci. Eng. 9 (2013) 362-365 ！ Published June 20, 2013
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Abstract:The theory of calculus was extended to fractional calculus with fractional order 0<┿<=1. Fractional Calculus is a field of mathematic study that grows out of the traditional definitions
of the calculus integral and derivative operators in much the same way fractional exponents is an outgrowth of exponents with integer value, The primary purpose of this paper is to establish
finte Yang-Laplace Transform on fractal space, and considered some properties of finte Yang-Laplace Transform. |
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Keywords:Fractal space,
Finte Yang-Laplace Transforms,
Local fractional derivative.
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！！ from ACSS |
