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

Střešinková, Dagmar; Halmo, František; Liptaj, Tibor

doi:10.1135/cccc19922095

CCCC > Archive > 1992, Volume 57 > Issue 10 > p. 2095

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

Dagmar Střešinková^a, František Halmo^a and Tibor Liptaj^b

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

Abstract

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.

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

Abstract

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