Analysis and Simulation of Mass, Infrared, and 1H NMR Spectra
  1. Prediction of Proton Magnetic Resonance Shifts: The Dependence on Hydrogen Charges Obtained by Iterative Partial Equalization of Orbital Electronegativity
    J. Gasteiger, M. Marsili
    Org. Magn. Resonance, 15, 353-360 (1981)
  2. A Quantitative Empirical Treatment of C-13 NMR Chemical Shift Variations on Successive Substitution of Methane by Halogen Atoms
    J. Gasteiger, I. Suryanarayana
    Magn. Reson. Chem., 23, 156-157 (1985)
  3. Approaches towards a Unified Empirical Treatment of Carbon-13 NMR Chemical Shifts. Part I. Correlation Analyses of Data on Alkanes and Aliphatic Alcohols and Amines
    I. Suryanarayana, J. Gasteiger
    Indian J. Chem., 26A, 562-569 (1987)
  4. Die Vorhersage von Massenspektren basierend auf der Berechnung physikochemischer Parameter
    W. Hanebeck, H. Saller, J. Gasteiger
    in: Software Development in Chemistry 2
    J. Gasteiger (Editor), Springer-Verlag, Heidelberg, 1988, pp. 197-209
  5. A Unified Empirical Treatment of Carbon - 13 NMR Chemical Shifts: Part II - Correlation Analysis on Carbonyl Compounds
    I. Suryanarayana, J. Gasteiger
    Indian J. Chem., 27A, 932-936 (1988)
  6. Der Computer in der Massenspektrometrie
    V. Schubert, W. Bremser, R. Neudert, H. Kubinyi, J. Gasteiger, K. Varmuza
    Nachr. Chem. Tech. Lab., 37, 720-728 (1989)
  7. Towards the Automatic Generation of a Mass Spectrum from the Structure of a Compound
    W. Hanebeck, K. Rafeiner, K.-P. Schulz, P. Rse, J. Gasteiger
    in: Software-Development in Chemistry 4
    J. Gasteiger (Editor), Springer-Verlag, Heidelberg, 1990, pp. 187-195
  8. Quantitative Empirical Treatment of 13C-NMR Chemical Shifts of Aliphatic Halides
    I. Suryanarayana, J. Gasteiger
    Magn. Reson. Chem., 29, 975-984 (1991)
  9. Elucidation of Reactions in the Mass Spectrometer
    S. Bauerschmidt, W. Hanebeck, K.-P. Schulz, J. Gasteiger
    Anal. Chim. Acta, 265, 169-181 (1992)
  10. The Prediction of Mass Spectra from Structural Information
    J. Gasteiger, W. Hanebeck, K.-P. Schulz
    J. Chem. Inf. Comput. Sci., 32, 264-271 (1992)
  11. Automatic Analysis and Simulation of Mass-Spectra
    J. Gasteiger, W. Hanebeck, K.-P. Schulz, S. Bauerschmidt, R. Hllering
    in: Computer-Enhanced Analytical Spectroscopy, Vol. 4
    C. L. Wilkins (Editor), Plenum Press, New York, NY, 1993, pp.97-133
  12. Automatic Elucidation of Reactions in the Mass Spectrometer
    K.-P. Schulz, S. Bauerschmidt, R. Hllering, J. Gasteiger
    in: AIP-Conference Proceedings 330: E.C.C.C.1, Computational Chemistry
    F. Bernardi, J. L. Rivail (Editors), American Institute of Physics, Woodbury, NY, 1995, pp. 726-733
  13. The Elimination of Candidate Structures in Computer-Assisted Structure Elucidation Using the Mass Spectrum
    K. P. Schulz, J. Gasteiger
    in Software Development in Chemistry 9,
    R. Moll (Editor), GDCh, Frankfurt/Main, 1995, pp. 319-326
  14. The Coding of the Three-dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure - Spectra Correlations and Studies of Biological Activity
    J. H. Schuur, P. Selzer, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 36, 334-344 (1996)
  15. Simulation of IR Spectra with Neural Networks Using the 3D-MoRSE Code
    P. Selzer, J. Schuur, J. Gasteiger
    in: Software Development in Chemistry 10
    J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996, pp. 293-303
  16. Obtaining the 3D Structure from Infrared Spectra of Organic Compounds Using Neural Networks
    L. Steinhauer, V. Steinhauer, J. Gasteiger
    in: Software-Development in Chemistry 10
    J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996, pp. 315-322
  17. Infrared Spectra Simulation of Substituted Benzene Derivatives on the Basis of a Novel 3D Structure Representation
    J. Schuur, J. Gasteiger
    Anal. Chem., 69, 2398-2405 (1997)
  18. Kooperative, rechnergesttzte IR-Spektreninterpretation - Neue Wege fr die Infrarotspektroskopie
    J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
    GIT Fachzeitschr. Labor, 283-286 (1997)
  19. Finding the 3D Structure of a Molecule in Its IR Spectrum
    J. Gasteiger, J. Schuur, P. Selzer, L. Steinhauer, V. Steinhauer
    Fresenius J. Anal. Chem., 359, 50-55 (1997)
  20. 3D Structure Coding Opens New Applications for IR Spectroscopy
    J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
    in: Linking and Interpreting Spectra through Molecular Structures
    LISMS, Charlton, UK, 1997, pp. 15-28
  21. Computer-Assisted Prediction of the Degradation Products and Infrared Spectra of s-Triazine Herbicides
    T. Kostka, P. Selzer, J. Gasteiger
    in: Software Development in Chemistry 11
    G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main, 1997, pp. 227-233
  22. Kombinierte Anwendung von Pulverrntgenstrukturanalyse und IR-Spektroskopie zur Aufklrung der 3D-Struktur organischer Substanzen
    V. Steinhauer, J. Gasteiger
    in: Software Development in Chemistry 11
    G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main, 1997, pp. 239-242
  23. Database Mining: From Information to Knowledge
    J. Gasteiger
    Proceed. 1997 Chem. Inf. Conf., H. Collier (Editor), Infonortics Ltd. Calne, UK, 1997, pp.1-6
  24. Computer Methods for the Prediction and Identification of Degradation Products of Chemicals Using IR Spectra Simulation
    J. Gasteiger, T. Kostka, P. Selzer, S. Bauerschmidt, R. Hllering, L. Steinhauer
    Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp. 509-513
  25. Rapid Identification of Herbicide Degradation Products Using Reaction Prediction and Infrared Spectra Simulation Methods
    T. Kostka, P. Selzer, J. Gasteiger
    Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp. 514-516
  26. The Prediction of the 3D Structure of Organic Molecules from Their Infrared Spectra
    M. C. Hemmer, V. Steinhauer, J. Gasteiger
    Vibrat. Spectroscopy, 19, 151-164 (1999)
  27. Rapid Access to Infrared Reference Spectra of Arbitrary Organic Compounds: Scope and Limitations of an Approach to the Simulation of Infrared Spectra by Neural Networks
    P. Selzer, J. Gasteiger, H. Thomas, R. Salzer
    Chem. Eur. J., 6, 920-927 (2000)
  28. Prediction of Three-Dimensional Molecular Structures Using Information from Infrared Spectra
    M. C. Hemmer, J. Gasteiger
    Anal. Chim. Acta, 420, 145-154 (2000)
  29. A Combined Application of Reaction Prediction and Infrared Spectra Simulation for the Identification of Degradation Products of s-Triazine Herbicides
    T. Kostka, P. Selzer, J. Gasteiger
    Chem. Eur. J., 7, 2254-2260 (2001)
  30. Internet-Assisted Exercises in Structural Analysis
    H. Thomas, S. Paasch, S. Machill, S. Thiele, K. Herzog, M. Hemmer, J. Gasteiger, R. Salzer
    Fresenius J. Anal. Chem., 371, 4-10 (2001)
  31. Prediction of 1H NMR Chemical Shifts Using Neural Networks
    J. Aires de Sousa, M. Hemmer, J. Gasteiger
    Anal. Chem, 74, 80-90 (2002)
  32. Decision Support Systems for Chemical Structure Representation, Reaction Modeling, and Spectra Simulation
    J. Gasteiger, S. Bauerschmidt, U. Burkard, M.C. Hemmer, A. Herwig, A. von Homeyer, R. Hllering, T. Kleinder, T. Kostka, C. Schwab, P. Selzer, L. Steinhauer
    SAR QSAR in Environm. Res., 13 (1), 89-110 (2002)
  33. Prediction of Enantiomeric Selectivity in Chromatography. Application of Conformation-Dependent and Conformation-Independent Descriptors of Molecular Chirality
    J. Aires de Sousa, J. Gasteiger
    J. Mol. Graphics Model., 20, 373-388 (2002)
  34. Structure-based predictions of 1H NMR chemical shifts of sesquiterpene lactones using neural networks
    F. B. Da Costa, Y. Binev, J. Gasteiger, J. Aires-de-Sousa
    Tetrahedron Letters, 45, 6931-6935 (2004)