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Title of Journal: J Math Chem

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Abbravation: Journal of Mathematical Chemistry

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Kluwer Academic Publishers

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DOI

10.1016/0031-0182(86)90126-4

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1572-8897

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A Novel Lu Index to QSPR Studies of Aldehydes and

Authors: Chunhui Lu Weimin Guo Xiaofang Hu Yang Wang Chunsheng Yin
Publish Date: 2006/03/12
Volume: 40, Issue: 4, Pages: 379-388
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Abstract

A novel index based on the hyperWiener index named Lu was proposed The relative bond length between two adjacent vertices in a molecular graph was taken into account in the definition of the Lu index The usefulness of the new index in QSPR study was verified by its correlation with a number of organic compounds including aliphatic aldehydes and ketones For each of the physical properties the normal boiling points molar refractions and gas heat capacities at 25°C high quality QSPR models were obtained The final models were validated to be statistically reliable using the leaveoneout cross validation and/or an external test set The correlation coefficients  099 of all constructed models indicate the necessity of such an index and show the potential of the Lu index for QSAR/QSPR studies

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  2. A Method for Clustering and Screening of Long-dimensional Chemical Data Based on Fingerprints and Similarity Measurements
  3. Modelling of carbon dioxide: methane separation using titanium dioxide nanotubes
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  9. Topological index based on the ratios of geometrical and arithmetical means of end-vertex degrees of edges
  10. Surface tension and Laplace pressure in triangulated surface models for membranes without fixed boundary
  11. Proof of the Fukui conjecture via resolution of singularities and related methods. IV
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  13. Repair of irradiated cells by Michaelis–Menten enzyme catalysis: the Lambert function for integrated rate equations in description of surviving fractions
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  16. Repeat Space Theory Applied to Carbon Nanotubes and Related Molecular Networks. I
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  21. On reciprocal reverse Wiener index
  22. On the chemical synthesis of new topological structures
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