You need JavaScript to view this

Spectroscopic databases - A tool for structure elucidation

Abstract

Spectroscopic databases have developed to useful tools in the process of structure elucidation. Besides the conventional library searches, new intelligent programs have been added, that are able to predict structural features from measured spectra or to simulate for a given structure. The example of the C13NMR/IR database developed at BASF and available on STN is used to illustrate the present capabilities of online database. New developments in the field of spectrum simulation and methods for the prediction of complete structures from spectroscopic information are reviewed. (author). 10 refs, 5 figs.
Authors:
Luksch, P [1] 
  1. Fachinformationszentrum Karlsruhe, Gesellschaft fuer Wissenschaftlich-Technische Information mbH, Eggenstein-Leopoldshafen (Germany)
Publication Date:
May 01, 1990
Product Type:
Conference
Report Number:
IAEA-SM-317/11; CONF-900550-
Reference Number:
SCA: 990301; 400201; PA: AIX-26:048044; EDB-95:080835; ERA-20:017418; NTS-96:000145; SN: 95001395733
Resource Relation:
Conference: International symposium on the future of scientific, technological and industrial information services, Leningrad (USSR), 28-31 May 1990; Other Information: PBD: May 1990
Subject:
99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; 40 CHEMISTRY; INFRARED SPECTRA; NUCLEAR DATA COLLECTIONS; NMR SPECTRA; INFORMATION SYSTEMS; COMPUTER CODES; DATA BASE MANAGEMENT; DATA PROCESSING; INFORMATION RETRIEVAL; ON-LINE SYSTEMS
OSTI ID:
49882
Research Organizations:
International Atomic Energy Agency, Vienna (Austria); Food and Agriculture Organization of the United Nations, Rome (Italy); United Nations Educational, Scientific and Cultural Organization (UNESCO), 75 - Paris (France); United Nations Industrial Development Organization, Vienna (Austria)
Country of Origin:
IAEA
Language:
English
Other Identifying Numbers:
Other: ON: DE95628878; TRN: XA9538969048044
Availability:
INIS; OSTI as DE95628878
Submitting Site:
INIS
Size:
12 p.
Announcement Date:
Jun 12, 1995

Citation Formats

Luksch, P. Spectroscopic databases - A tool for structure elucidation. IAEA: N. p., 1990. Web.
Luksch, P. Spectroscopic databases - A tool for structure elucidation. IAEA.
Luksch, P. 1990. "Spectroscopic databases - A tool for structure elucidation." IAEA.
@misc{etde_49882,
title = {Spectroscopic databases - A tool for structure elucidation}
author = {Luksch, P}
abstractNote = {Spectroscopic databases have developed to useful tools in the process of structure elucidation. Besides the conventional library searches, new intelligent programs have been added, that are able to predict structural features from measured spectra or to simulate for a given structure. The example of the C13NMR/IR database developed at BASF and available on STN is used to illustrate the present capabilities of online database. New developments in the field of spectrum simulation and methods for the prediction of complete structures from spectroscopic information are reviewed. (author). 10 refs, 5 figs.}
place = {IAEA}
year = {1990}
month = {May}
}