NUMERICAL STRUCTURE REPRESENTATION AND IR-SPECTRA PREDICTION

Authors
BAUMANN K AFFOLTER C PRETSCH E CLERC JT
Citation
K. Baumann et al., NUMERICAL STRUCTURE REPRESENTATION AND IR-SPECTRA PREDICTION, Mikrochimica acta, 1997, pp. 275-276
Citations number
2
Categorie Soggetti
Chemistry Analytical
Journal title
Mikrochimica acta → ACNP
ISSN journal
00263672
Year of publication
1997
Supplement
14
Pages
275 - 276
Database
ISI
SICI code
0026-3672(1997):<275:NSRAIP>2.0.ZU;2-L
Abstract
The prediction of IR spectra of organic compounds containing carbon, n itrogen, oxygen and halogen atoms, from a spectroscopic database, is o utlined. Structure similarity searches are performed to determine appr opriate neighbours that are used for the prediction of the unknown mol ecule. The reliability and performance of the system was tested by ''l eave one out'' procedure. In about 96% of ail cases the system gave re liable answers.