Computer-Assisted Spectroscopic Analysis Using Orthonormalized Reference Spectra. Part II: Application to the Identification of Pure Compounds

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A new method for the identification of substances from their corresponding infrared spectrum is described. This method, which makes use of an orthonormal reference library, is compared with two established methods which use metrics based on the scalar products and absolute differences between the unidentified and reference spectra. The most notable advantage of the orthonormal method is that it is capable of identifying the components in mixtures which result from incomplete chromatographic separations.

Keywords: Computer, applications; Infrared

Document Type: Research Article


Affiliations: 1: Department of Chemistry, The University of Michigan-Flint, Flint, Michigan 48502 2: IBM Instruments, Inc., Danbury, Connecticut 06810

Publication date: January 1, 1987

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