Paper Search Console

Home Search Page About Contact

Journal Title

Title of Journal: J Math Chem

Search In Journal Title:

Abbravation: Journal of Mathematical Chemistry

Search In Journal Abbravation:

Publisher

Springer Netherlands

Search In Publisher:

DOI

10.1016/0005-2795(77)90113-1

Search In DOI:

ISSN

1572-8897

Search In ISSN:
Search In Title Of Papers:

A Method for Clustering and Screening of Longdime

Authors: Manuel Urbano Cuadrado Gonzalo Cerruela García Irene Luque Ruiz Miguel Ángel GómezNieto
Publish Date: 2006/06/16
Volume: 40, Issue: 1, Pages: 15-27
PDF Link

Abstract

A method for the treatment of longdimensional chemical data arrays is presented in this work with the aim of maximising classification models The method is based on the construction of fingerprints and the subsequent generation of a similarity matrix The similarity calculation has been modified through a scaling process to take into account different significance shown by the variables The method was applied to spectral measurements of wines and several aspects were studied namely threshold considered in the construction of fingerprints and patterns weighting factor used for scaling normalisation method etc The application of both Principal Components Analysis and SoftIndependent Modelling of Class Analogies to the similarity matrices gave better classifications of the information than those obtained using original data

Keywords:

References

.
Search In Abstract Of Papers:
Other Papers In This Journal:
  1. Optimal inputs and sensitivities for parameter estimation in bioreactors
  2. Modelling of carbon dioxide: methane separation using titanium dioxide nanotubes
  3. Decomposition of reaction networks: the initial phase of the permanganate/oxalic acid reaction
  4. Use of Harriman’s construction in determining molecular equilibrium states
  5. Closed form analytical approach for a second order non-linear ODE interpreting EPDM vulcanization with peroxides
  6. The architecture of Platonic polyhedral links
  7. Kinetic analysis of solid-state reactions: errors involved in the determination of the kinetic parameters calculated by one type of integral methods
  8. Topological index based on the ratios of geometrical and arithmetical means of end-vertex degrees of edges
  9. Surface tension and Laplace pressure in triangulated surface models for membranes without fixed boundary
  10. Proof of the Fukui conjecture via resolution of singularities and related methods. IV
  11. A family of four-step trigonometrically-fitted methods and its application to the schrödinger equation
  12. Repair of irradiated cells by Michaelis–Menten enzyme catalysis: the Lambert function for integrated rate equations in description of surviving fractions
  13. Kinetic analysis of the mechanism of plasminogen activation by streptokinase
  14. Padé optimization of noise-corrupted magnetic resonance spectroscopic time signals from fibroadenoma of the breast
  15. Repeat Space Theory Applied to Carbon Nanotubes and Related Molecular Networks. I
  16. Global Forcing Number of Benzenoid Graphs
  17. A Novel Lu Index to QSPR Studies of Aldehydes and Ketones
  18. Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications
  19. On the fundamental conjecture of HDMR: a Fourier analysis approach
  20. Solving the adsorption integral equation with Langmuir-kernel and the influence of temperature on the stability of the solution
  21. On reciprocal reverse Wiener index
  22. On the chemical synthesis of new topological structures
  23. Information content of molecular graph and prediction of gas phase thermal entropy of organic compounds
  24. Monotone Chemical Reaction Networks
  25. Topology and electronic structure of nanotube junctions of tetrapod shape
  26. Exact quantization rule to the Kratzer-type potentials: an application to the diatomic molecules
  27. Normal mode analysis of molecular motions in curvilinear coordinates on a non-Eckart body-frame: an application to protein torsion dynamics
  28. A new two stage symmetric two-step method with vanished phase-lag and its first, second, third and fourth derivatives for the numerical solution of the radial Schrödinger equation
  29. The PI index of phenylenes
  30. A variational approach for a class of nonlocal elliptic boundary value problems
  31. Fuzzy symmetries of two classes of linear polyacene molecules
  32. Kinetic Monte Carlo approach to Schottky defects in noble metal nanoclusters
Search Result: