Journal
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Volume 51, Issue 1, Pages 73-79Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0169-7439(00)00056-3
Keywords
automatic structure generation; structure assembly; ranking; C-13 NMR; H-1 NMR
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Assemble 2.0, a new structure generator with a user-friendly interface is presented. The pieces of structural information that can be input are reviewed and an example of the achievable results in a fully automatic mode of operation is given. The generated structures can be ranked automatically on the basis of their H-1 and/or C-13 NMR spectra. The program is available for Windows 95, Windows 98, and Windows NT. (C) 2000 Elsevier Science B.V. All rights reserved.
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