Large and frequently occurring substructures in organic compounds obtained by library search of infrared spectra
نویسندگان
چکیده
Comparing the infrared spectrum of a compound whose chemical structure is unknown with the spectra of a library is a routinely used method to obtain information about the unknown structure. The resulting hitlist contains compounds exhibiting the most similar spectra. If the unknown is not contained in the library, a method based on the maximum common substructure concept can be applied to extract common structural features from the hitlist structures. The result is a set of substructures that are characteristic for the query structure. This approach has been applied to infrared spectra from a series of model compounds and has been compared with information obtained from mass spectra by the same procedure. A complementary chemometric method for evaluating spectral hitlists is principal component analysis of spectral and structural data. q 1999 Elsevier Science B.V. All rights reserved.
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