Collect. Czech. Chem. Commun. 1992, 57, 2095-2099

Computer Assisted 13C NMR Identification of Components of Complex Organic Mixtures: Byproducts in the Manufacture of Cyclohexanone

Dagmar Střešinkováa, František Halmoa and Tibor Liptajb

a Research Institute of Petrochemistry, 971 01 Prievidza
b Department of Chemical Technology, Slovak Technical University, 812 37 Bratislava


Carbon-13 nuclear magnetic resonance is used to identify components of the distillation residue from the manufacture of cyclohexanone. 13C NMR spectra of rectification fractions provide the data utilized in an algorithm to extract subspectrum resonances specific to each component of the mixture. The subspectra are then subjected to search in 13C NMR library of potential components. A number of components were unambiguously identified in original sample even if moderate peak overlaps occurred. Generated subspectra made also possible identification of substances which are not present in 13C NMR libraries.