Crossref journal-article
Elsevier BV
Analytica Chimica Acta (78)
Bibliography

Weigel, U. M., & Herges, R. (1996). Simulation of infrared spectra using artificial neural networks based on semiempirical and empirical data. Analytica Chimica Acta, 331(1–2), 63–74.

Authors 2
  1. U.M. Weigel (first)
  2. R. Herges (additional)
References 46 Referenced 14
  1. 10.1103/PhysRev.38.1969 / Phys. Rev. by Urey (1931)
  2. 10.1351/pac196307010131 / Pure Appl. Chem. by Shimanouchi (1963)
  3. 10.1021/ja00012a020 / J. Am. Chem. Soc. / Molecular mechanics (MM3) calculations on aldehydes and ketones by Allinger (1991)
  4. 10.1016/0166-1280(93)87003-V / J. Mol. Struct. (Theochem.) / Viewpoint 2 — Computer generated predictions of IR and Raman spectra of organic molecules by Hameka (1993)
  5. 10.1021/cr00074a004 / Chem. Rev. / Ab Initio calculations of vibrational spectra and their use in the identification of unusual molecules by Hess (1996)
  6. {'key': '10.1016/0003-2670(96)00203-6_BIB6', 'series-title': 'Theory and Methods of Calculations of Molecular Spectra', 'author': 'Gribov', 'year': '1988'} / Theory and Methods of Calculations of Molecular Spectra by Gribov (1988)
  7. 10.1002/bbpc.19740781117 / Ber. Bunsenges. Phys. Chem. / Progress in vibrational spectroscopy. Improvement of experimental techniques and methods for structure elucidation by calculation of frequencies and IR and Raman intensities by Schrader (1974)
  8. 10.1063/1.467064 / J. Chem. Phys. / Systematic comparison of molecular properties obtained using Hartree-Fock, hybrid Hartree-Fock density-functional-theory and coupled cluster methods by Oliphant (1994)
  9. 10.1021/ci00067a013 / J. Chem. Inf. Comput. Sci. by Dubois (1990)
  10. 10.1016/0169-7439(93)89005-U / Chemometrics Intel. Lab. Sys.: Laboratory Information Management / Prediction of infrared spectra from chemical structures of organic compounds using neural networks by Affolter (1993)
  11. {'key': '10.1016/0003-2670(96)00203-6_BIB11', 'series-title': 'Neural Networks for Chemists: An Introduction', 'author': 'Zupan', 'year': '1993'} / Neural Networks for Chemists: An Introduction by Zupan (1993)
  12. {'key': '10.1016/0003-2670(96)00203-6_BIB12', 'first-page': '195', 'article-title': 'Neural networks and fuzzy logic for analytical spectroscopy', 'volume': '154', 'author': 'Otto', 'year': '1994', 'journal-title': 'R. Soc. Chem., Spec. Publ., Rev. on Anal. Chem — Euroanalysis VIII'} / R. Soc. Chem., Spec. Publ., Rev. on Anal. Chem — Euroanalysis VIII / Neural networks and fuzzy logic for analytical spectroscopy by Otto (1994)
  13. {'key': '10.1016/0003-2670(96)00203-6_BIB13', 'first-page': '138', 'article-title': 'Neural networks: A new computational paradigm with applications in chemistry', 'volume': '142', 'author': 'Elrod', 'year': '1994', 'journal-title': 'R. Soc. Chem., Spec. Publ.'} / R. Soc. Chem., Spec. Publ. / Neural networks: A new computational paradigm with applications in chemistry by Elrod (1994)
  14. {'key': '10.1016/0003-2670(96)00203-6_BIB14', 'series-title': 'Proc. 13th Int. CODATA Conf. on New Data Challenges in our Information Age', 'first-page': 'A62', 'article-title': 'Neural networks: An alternative way to spectral simulation', 'author': 'Doucet', 'year': '1992'} / Proc. 13th Int. CODATA Conf. on New Data Challenges in our Information Age / Neural networks: An alternative way to spectral simulation by Doucet (1992)
  15. 10.1016/0022-2860(93)80097-F / J. Mol. Struct. / Neural nets for mass and vibrational spectra by Gasteiger (1991)
  16. 10.1021/ci00023a003 / J. Chem. Inf. Comput. Sci. / Predicting phosphorous NMR-shifts using neural networks. 2. Factors influencing the accuracy of predictions by West (1995)
  17. 10.1021/ac00072a014 / Anal. Chem. / Simulation of polyaccharide carbon-13 NMR spectra using regression analysis and neural networks by Ball (1993)
  18. 10.1016/0003-2670(94)80227-0 / Anal. Chim. Acta / 13C-NMR spectra of tetrahy-dropyrans using regression analysis and neural networks by Clouser (1994)
  19. 10.1021/ci00067a013 / J. Chem. Inf. Comput. Sci. by Dubois (1990)
  20. 10.1016/0169-7439(94)00022-0 / Chemom. Intell. Lab. Syst. / Artificial neural network simulation of 13C-NMR shifts for methyl-substituted cyclohexanes by Panaye (1994)
  21. 10.1016/S0166-1280(09)80062-6 / Theochem. / Nonlinear modelling of 13C-NMR chemical shift data using artificial neural networks and partial least squares method by Miyashita (1994)
  22. 10.1021/ac00072a014 / Anal. Chem. / Simulation of polyaccharide 13C-NMR spectra using regression analysis and neural networks by Ball (1993)
  23. 10.1016/0022-2852(71)90008-7 / J. Mol. Spectrosc. / Ab initio calculation of the force field of ethylene by Puley (1971)
  24. 10.1016/0022-2860(76)80050-6 / J. Mol. Struct. / Prediction of vibrational spectra by the CNDO/2 force field method by Török (1976)
  25. {'key': '10.1016/0003-2670(96)00203-6_BIB25', 'first-page': '257', 'article-title': 'Theoretical force field and vibrational spectrum of uracil by the CNDO/2 force field', 'volume': '113', 'author': 'Harsányi', 'year': '1983', 'journal-title': 'Acta Chim. Hung.'} / Acta Chim. Hung. / Theoretical force field and vibrational spectrum of uracil by the CNDO/2 force field by Harsányi (1983)
  26. {'key': '10.1016/0003-2670(96)00203-6_BIB26', 'volume': 'Vol. 1', 'author': 'Rumelhart', 'year': '1988'} by Rumelhart (1988)
  27. Chemical Concepts, P.O. Box 10 02 02, D-69442 Weinheim, Germany.
  28. 10.1021/ci00011a015 / J. Chem. Inf. Comput. Sci. / Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program by Gordeeva (1993)
  29. {'key': '10.1016/0003-2670(96)00203-6_BIB29', 'first-page': '1952', 'article-title': 'Intensities and shapes of infrared absorption bands of substances in the liquid phase', 'volume': '72', 'author': 'Ramsey', 'year': '1952', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. / Intensities and shapes of infrared absorption bands of substances in the liquid phase by Ramsey (1952)
  30. {'key': '10.1016/0003-2670(96)00203-6_BIB30', 'series-title': 'Tabellen zur Strukturaufklärung organischer Verbindungen, mit spektroskopischen Methoden', 'author': 'Pretsch', 'year': '1986'} / Tabellen zur Strukturaufklärung organischer Verbindungen, mit spektroskopischen Methoden by Pretsch (1986)
  31. 10.1016/S0003-2670(00)80865-X / Anal. Chim. Acta / Neural networks: A new method for solving chemical problems or just a passing phase? by Zupan (1991)
  32. 10.1016/0003-2670(93)80227-C / Anal. Chim. Acta / Neural networks for interpretation of infrared spectra by Meyer (1993)
  33. 10.1016/0003-2670(92)85024-Z / Anal. Chim. Acta / Interpretation of infrared spectra by artificial neural networks by Meyer (1992)
  34. 10.1016/0169-7439(93)80042-G / Chemometrics Intel. Lab. Sys. / Interpretation of infrared spectra with modular neural network systems by Smits (1993)
  35. 10.1007/BF01244838 / Mikrochim. Acta / A neural network approach to infrared spectrum interpretation by Robb (1990)
  36. 10.1039/P29910001755 / J. Chem. Soc., Perkin Trans. / Identifying functional groups in IR-spectra using an artificial neural network by Fessenden (1991)
  37. 10.1016/0003-2670(94)80258-0 / Anal. Chim. Acta / Recognition of visual characteristics of infrared spectroscopy by artificial neural networks and partial least square regression by Fisser (1994)
  38. {'key': '10.1016/0003-2670(96)00203-6_BIB38', 'first-page': '505', 'article-title': 'Neural network methods for infrared spectrum interpretatiuon', 'volume': 'II', 'author': 'Robb', 'year': '1991', 'journal-title': 'Mikrochim. Acta'} / Mikrochim. Acta / Neural network methods for infrared spectrum interpretatiuon by Robb (1991)
  39. {'key': '10.1016/0003-2670(96)00203-6_BIB39', 'first-page': '195', 'article-title': 'Neural networks and fuzzy logic for analytical chemistry', 'volume': '154', 'author': 'Otto', 'year': '1994', 'journal-title': 'R. Soc. Chem., Spec. Publ., Rev. on Anal. Chem. Euroanalysis VIII'} / R. Soc. Chem., Spec. Publ., Rev. on Anal. Chem. Euroanalysis VIII / Neural networks and fuzzy logic for analytical chemistry by Otto (1994)
  40. {'key': '10.1016/0003-2670(96)00203-6_BIB40', 'first-page': '117', 'article-title': 'Prediction of functuional groups from infrared spectra by the use of the neural network', 'volume': '8', 'author': 'Tanabe', 'year': '1993', 'journal-title': 'Chem. Express'} / Chem. Express / Prediction of functuional groups from infrared spectra by the use of the neural network by Tanabe (1993)
  41. {'key': '10.1016/0003-2670(96)00203-6_BIB41', 'first-page': '195', 'article-title': '2D-mapping of infrared spectra using kohonen neural network', 'volume': '39', 'author': 'Novic', 'year': '1992', 'journal-title': 'Vestn. Slov. Kem. Drus.'} / Vestn. Slov. Kem. Drus. / 2D-mapping of infrared spectra using kohonen neural network by Novic (1992)
  42. {'key': '10.1016/0003-2670(96)00203-6_BIB42', 'author': 'Hartung', 'year': '1985'} by Hartung (1985)
  43. {'key': '10.1016/0003-2670(96)00203-6_BIB43', 'first-page': '81', 'article-title': 'Infrared Spectroscopy', 'author': 'Conley', 'year': '1966'} / Infrared Spectroscopy by Conley (1966)
  44. 10.1002/cber.19600930132 / Chem. Ber. / Strukturbestimmungen von ungesättigten Ketonen mit Hilfe von Infrarot und Ultraviolett-Spektren by Mecke (1960)
  45. 10.2116/bunsekikagaku.42.8_467 / Bunseki Kagaku / Numerical estimation of wavenumber of carbonyl groups in infrared spectra by Ogawa (1993)
  46. 10.1021/ci00010a021 / J. Chem. Inf. Comput. Sci. / Automatic interpretation of infrared spectra: Recognition of aromatic substitution patterns using neural networks by Weigel (1991)
Dates
Type When
Created 22 years, 4 months ago (April 24, 2003, 1:03 p.m.)
Deposited 1 year, 8 months ago (Jan. 2, 2024, 1:02 p.m.)
Indexed 11 months, 3 weeks ago (Sept. 6, 2024, 6:44 p.m.)
Issued 29 years ago (Sept. 1, 1996)
Published 29 years ago (Sept. 1, 1996)
Published Print 29 years ago (Sept. 1, 1996)
Funders 0

None

@article{Weigel_1996, title={Simulation of infrared spectra using artificial neural networks based on semiempirical and empirical data}, volume={331}, ISSN={0003-2670}, url={http://dx.doi.org/10.1016/0003-2670(96)00203-6}, DOI={10.1016/0003-2670(96)00203-6}, number={1–2}, journal={Analytica Chimica Acta}, publisher={Elsevier BV}, author={Weigel, U.M. and Herges, R.}, year={1996}, month=sep, pages={63–74} }