CHEMICS-F - COMPUTER-PROGRAM SYSTEM FOR STRUCTURE ELUCIDATION OF ORGANIC-COMPOUNDS

A computer program system CHEMICS-F for the structure elucidation of organic molecules containing C, H, and O is described in detail. CHEMICS-F involves the software used to analyze spectra, to convert the spectral information into “components” (defined substructures), and to construct a molecular structure based on the components by means of a newly developed method. Multiple structural formulas as final output are often constructed based on both desirable and undesirable components designated by the spectral information. To minimize the multiplicity of answers, a file handling procedure has been integrated in which the spectra of NMR, IR, and MS are stored in compressed and concentrated shapes capable of identification of compounds. © 1978, American Chemical Society. All rights reserved.