Publications about TeleSpec

J. Schuur, P. Selzer, J. Gasteiger
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. Chem. Inf. Comput. Sci., 36, 334-344 (1996)

J. Gasteiger, T. Kostka, P. Selzer, S. Bauerschmidt, R. Höllering, L. Steinhauer
Computer Methods for the Prediction and Identification of Degradation Products of Chemicals Using IR Spectra Simulation
Proceed. ECO-INFORMA´97, Eco-Informa Press, 1997, 509-513

T. Kostka, P. Selzer, J. Gasteiger
Rapid Identification of Herbicide Degradation Products Using Reaction Prediction and Infrared Spectra Simulation Methods
Proceed. ECO-INFORMA´97, Eco-Informa Press, 1997, 514-516

J. Schuur, J. Gasteiger
Infrared Spectra Simulation of Substituted Benzene Derivatives on the Basis of a Novel 3D Structure Representation
Anal. Chem., 69, 2398-2405 (1997)

J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
Kooperative, rechnergestützte IR-Spektreninterpretation - Neue Wege für die Infrarotspektroskopie
GIT Fachzeitschr. Labor., 283-286 (1997)

J. Gasteiger, J. Schuur, P. Selzer, L. Steinhauer, V. Steinhauer
Finding the 3D Structure of a Molecule in Its IR Spectrum
Fresenius J. Anal. Chem. 359, 50-55 (1997)

J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
3D Structure Coding Opens New Applications for IR Spectroscopy
Linking and Interpreting Spectra through Molecular Structures, LISMS, Charlton, Chichester 1997, 15-28

T. Kostka, P. Selzer, J. Gasteiger
Computer-Assisted Prediction of the Degradation Products and Infrared Spectra of s-Triazine Herbicides
in "Software-Entwicklung in der Chemie 11" G. Fels, V. Schubert (Hrsg.), GDCh, Frankfurt/Main, 1997, p. 227-233

V. Steinhauer, J. Gasteiger
Kombinierte Anwendung von Pulverröntgenstrukturanalyse und IR-Spektroskopie zur Aufklärung der 3D-Struktur organischer Substanzen
in "Software-Entwicklung in der Chemie 11", G. Fels, V. Schubert (Hrsg.), GDCh, Frankfurt/Main, 1997, p. 239-242

P. Selzer, M.C. Hemmer, J. Schuur, V. Steinhauer, J. Gasteiger
TeleSpek - Telekooperation in der Spektroskopie
Nachr. Chem. Tech. Lab., 1998, 46(4), A78-A82

M.C. Hemmer, P. Selzer, J. Schuur, J. Gasteiger
Telekooperation in der Spektroskopie
DFN Mitt., 1998, 47, 12-14

P. Selzer
IR Spectra Simulations and Information Processing on the WWW
CHIMIA, 1998, 52, 678-682.

P. Selzer
Infrared Data Correlations with Chemical Structure
in: Encyclopedia of Computational Chemistry, Schleyer P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollmann, P. A.; Schaefer III, H. F.; Schreiner, P. (Eds.), John Wiley & Sons, Chichester, 1998, p. 1299-1306.

J. Gasteiger, P. Selzer
Spektroskopie im Internet
GIT Labor-Fachzeitschrift, 1999, 2, 97-99

M. C. Hemmer, V. Steinhauer, J. Gasteiger
The Prediction of the 3D Structure of Organic Molecules from Their Infrared Spectra
Vibrat. Spectroscopy, 1999, 19, 151-164

M.C. Hemmer, J. Gasteiger
Prediction of three-dimensional structure using Information from Infrared spectra
Anal. Chim. Acta, Special Issue, Proceedings of the COMPANA 1998 incorporating LISMS (in print)

P. Selzer, J. Gasteiger, H. Thomas, R Salzer
Rapid Access to Infrared Spectra of Arbitrary Organic Compounds: Scope and Limitations of an Approach to the Simulation of Infrared Spectra by Neural Networks
Chemistry - A European Journal, 6, 920-927 (2000)

M.C. Hemmer
Infrarotspektren-Simulation und Datenbank im WorldWideWeb
Nachr. Chem. Tech. Lab. (2000) 48(7) 820-825