Computer-Assisted Molecular Structure Construction for coal-derived compounds

Abstract

A new technique, Computer-Assisted Molecular Structure Construction (CAMSC), has been developed for the structural elucidation of coal-derived compounds. It utilizes elemental analysis, n.m.r. spectra and molecular weight data to determine the allowable combinations of functional groups constituting the structure. CAMSC is applied to four cases of experimental data from the literature. The results compare well with those obtained by other methods and in some cases provide additional information.

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