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Computational neural networks for mapping calorimetric data: Application of feed-forward neural networks to kinetic parameters determination and signals filtering

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Abstract

Feedforward neural networks have been used for kinetic parameters determination and signal filtering in differential scanning calorimetry. The proper learning function was chosen and the network topology was optimised using an empiric procedure. The learning process was achieved using various simulated thermoanalytical curves computed for several thermodynamic and kinetic parameters. Various amounts of simulated noise were added on the power signals. The resilient-propagation algorithm led to the best minimisation of the error computed over all the patterns. Relative errors on the thermodynamic and kinetic parameters were evaluated and compared to those obtained with the usual thermal analysis methods. The results obtained are very promising, and the errors are much lower than with usual methods, especially in the presence of noisy signals. This study shows that simulated thermoanalytical curves produced by Joule effect may be used for the deconvolution of the response of the apparatus, by using artificial neural networks.

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References

  1. Hornik K, Stinchcombe M, White H. Multilayer feedforward networks are universal approximators.Neural Networks 1989; 2: 359

    Google Scholar 

  2. Irie B, Miyake S. Capabilities of three layered perceptrons.IEEE Second Int Conf on Neural Networks, San Diego 1988; 1: 641

    Google Scholar 

  3. Sbirrazzuoli N, Brunei D, Elégant L. Different kinetic equations Analysis (Special review).J Therm Anal 1992; 38: 1509–1524

    Google Scholar 

  4. Sbirrazzuoli N, Girault Y, Elégant L. Kinetic investigation of the polymerization of an epoxy resin by DSC and temperature profile determination during cure.Die Angewandte Makromolekulare Chemie 1993; 211: 195–204

    Google Scholar 

  5. Sestak J. Thermophysical Properties of Solids. In Comprehensive Analytical Chemistry, G. Shevla (ed.), 1984; 12: Part D, Elsevier, Prague

    Google Scholar 

  6. Sbirrazzuoli N, Girault Y, Elégant L. Simulations for evaluation of kinetic methods in differential scanning calorimetry. Part 1 — Comparisons between Freeman-Carroll, Ellerstein, Achar-Brindley-Sharp and multiple linear regression methods.Thermochimica Acta 1995; 2280: 1–18

    Google Scholar 

  7. Sbirrazzuoli N. Simulations for evaluation of kinetic methods. Part 2 — Effect of additional noise on single peak methods.Thermochimica Acta 1995; 2611: 1–16

    Google Scholar 

  8. Cesari E, Gravelle PC, Gutenbaum J, Hatt J, Navarro J, Petit JL, Point R, Torra V, Utzig E, Zielenkiewicz W. Recent progress in numerical methods for the determination of thermokinetics.J Therm Anal 1981; 20: 47–59

    Google Scholar 

  9. McAvoy TJ, Su HT, Wang NS, He M, Norwath J, Semerjian H. A comparison of neural networks and partial least squares for deconvoluting fluorescence spectra.Biotech Bioeng 1992; 40: 53–62

    Google Scholar 

  10. De Weijer AP, Lucasius CB, Kateman G, Heuvel HM, Mannee H. Curve fitting using neural computation.Anal Chem 1994; 66: 23–31

    Google Scholar 

  11. Gallant SR, Fraleigh SP, Cramer SM. Deconvolution of overlapping Chromatographic peaks using a cerebellar model arithmetic computer neural network.Chemometrics and Intelligent Laboratory Systems 1993; 18: 41–57

    Google Scholar 

  12. Coenegracht PMJ, Metting HJ, van Loo EM, Snoeijer GJ, Doornbos DA. Peak tracking with a neural network for spectral recognition.J Chromatogr 1993; 631: 145–160

    Google Scholar 

  13. Fechner T. Nonlinear noise filtering with neural networks: comparison with Wiener optimal filtering.Third Int Conf Artificial Neural Networks, London, IEEE, 1993; 143–147

    Google Scholar 

  14. Leung H, Haykin S. Rational function neural network.Neural Computation 1993; 5: 928–938

    Google Scholar 

  15. Ying L, Astola J, Neuvo Y. A new class of nonlinear filters — Neural filters.IEEE Trans Signal Processing 1993; 41(3): 1201–1222

    Google Scholar 

  16. Blanck T, Brown S. Nonlinear multivariate mapping of chemical data using feed-forward neural networks.Analitica Chimica Acta 1993; 65: 3081–3089

    Google Scholar 

  17. Sundgren H, Winquist F, Lukkari I, Lundstrom I. Artificial neural networks and gas sensor arrays: quantification of individual components in a gas mixture.Meas Sci Technol 1991; 2: 464–469

    Google Scholar 

  18. Livingstone DJ, Hesketh G, Clayworth D. Novel method for the display of multivariate data using neural networks.J Mol Graphics 1991; 9: 115–118

    Google Scholar 

  19. Li Z, Cheng Z, Xu L, Li T. Nonlinear fitting by using a neural net algorithm.Anal Chem 1993; 65: 393–396

    Google Scholar 

  20. Becks KH, Block F, Drees J, Langefeld P, Seidel F. B-quark tagging using neural networks and multivariate statistical methods — A comparison of both techniques.Nucl Instr and Meth 1993; A 329: 501–517

    Google Scholar 

  21. Sbirrazzuoli N, Cachet C, Cabrol-Bass D, Forrest TP. Indices for the evaluation of neural network performances as classifiers: application to structural elucidation in infrared spectroscopy.Neural Computing & Applic 1993; 1: 229–239

    Google Scholar 

  22. SNNS: Stuttgart Neural Network Simulator, University of Stuttgart, Institute for Parallel and Distributed High Performance Systems (IPVR), release 3.1

  23. Sbirrazzuoli N, Girault Y, Elégant L. The Malek method in the kinetic study of polymerization by differential scanning calorimetry.Thermochimica Acta 1995; 249: 179–187

    Google Scholar 

  24. Vyazovkin SV, Lesnikovich AI. An approach to the solution of the inverse kinetic problem in the case of complex processes. Part 1. Methods employing a series of thermoanalytical curves.Thermochim Acta 1990; 165: 273–280

    Google Scholar 

  25. Riedmiller M, Braun H. A direct adaptative method for faster backpropagation learning: the RPROP Algorithm.Proc IEEE Int Neural Networks, San Francisco, 1993; 1: 586–591

    Google Scholar 

  26. Bonnet P, Reggia J, Samuelides M. Réseaux neuronaux: une approche connexionniste de l'intelligence artificielle, Teknea. Paris, 1991

    Google Scholar 

  27. Hérault J, Hutten C. Réseaux neuronaux et traitement du signal, Hermès, Paris, 1994

    Google Scholar 

  28. McCulloch WS, Pitts W. A logical calculus of the ideas imminent in nervous activity.Bull Math Biophis 1943; 5: 115

    Google Scholar 

  29. Hopfield JJ. Neural networks and physical systems with emergent collective computational abilities.Proc Nat Acad Sci 1982; 79: 2554

    Google Scholar 

  30. Wythoff B. Backpropagation neural networks: a tutorial, chemometrics and intelligent laboratory Systems 1993; 18: 115–155

    Google Scholar 

  31. Zupan J, Gasteiger J. Neural networks: a new method for solving chemical problems or just a passing phase?Analitica Chimica Acta 1991; 248: 1–30

    Google Scholar 

  32. Riedmiller M. Advanced supervised learning in multilayer perceptron. From Backpropagation to adaptative learning algorithms.Computer Standards and Interfaces 1994; 16(3): 265–278

    Google Scholar 

  33. Shiffman W, Joost M, Werner R. Optimization of the backpropagation algorithm for training multilayer perceptrons.Proc European Symposium on Artificial Neural Networks, ESANN 93, Brussels 1993; 97–104

  34. Ishiwatari H, Kammruzzaman J, Kumagai Y. Novel noise filtering ability of heterogeneous five layered neural network trained identity mapping using BP algorithm.Proc 35th Midwest Symposium on Circuits and Systems, New York, IEEE 1992; 2: 875–878

    Google Scholar 

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Sbirrazzuoli, N., Brunel, D. Computational neural networks for mapping calorimetric data: Application of feed-forward neural networks to kinetic parameters determination and signals filtering. Neural Comput & Applic 5, 20–32 (1997). https://doi.org/10.1007/BF01414100

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