SYSTEMATIC STRUCTURE ELUCIDATION OF ORGANIC-COMPOUNDS BY MASS-SPECTRACLASSIFICATION

Authors
VARMUZA K PENCHEV P STANCL F WERTHER W
Citation
K. Varmuza et al., SYSTEMATIC STRUCTURE ELUCIDATION OF ORGANIC-COMPOUNDS BY MASS-SPECTRACLASSIFICATION, Journal of molecular structure, 408, 1997, pp. 91-96
Citations number
18
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
408
Year of publication
1997
Pages
91 - 96
Database
ISI
SICI code
0022-2860(1997)408:<91:SSEOOB>2.0.ZU;2-H
Abstract
Presence or absence of substructures is predicted from low resolution mass spectra by multivariate classification methods. Classification re sults are evaluated and then transformed to suitable structural restri ctions for isomer generation. An example with a compound C10H12O3 demo nstrates potential applications of this approach for systematic struct ure elucidation of organic compounds. (C) 1997 Elsevier Science B.V.