LARGE VIRTUAL ENHANCEMENT OF A C-13 NMR DATABASE - A STRUCTURAL CROWNING EXTRAPOLATION METHOD ENABLING SPECTRAL DATA TRANSFER

Authors
CARABEDIAN M DUBOIS JE
Citation
M. Carabedian et Je. Dubois, LARGE VIRTUAL ENHANCEMENT OF A C-13 NMR DATABASE - A STRUCTURAL CROWNING EXTRAPOLATION METHOD ENABLING SPECTRAL DATA TRANSFER, Journal of chemical information and computer sciences, 38(2), 1998, pp. 100-107
Citations number
10
Categorie Soggetti
Computer Science Interdisciplinary Applications","Computer Science Information Systems","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
38
Issue
2
Year of publication
1998
Pages
100 - 107
Database
ISI
SICI code
0095-2338(1998)38:2<100:LVEOAC>2.0.ZU;2-L
Abstract
A method for creating virtual spectral information by ordered combinat ion of generic DARC primitives is proposed. Structural crowns are gene rated and define similar to 300 million potential environments around the 8587 available primitives. The associated spectral data are induce d by controlled transfer from spectral maps characterizing the primiti ves forming the crown. This virtual enhancement of knowledge fills the gaps inherent to an experimental data bank by defining the potential influence of environments absent from this bank on their core primitiv e.