Pn. Penchev et K. Varmuza, Characteristic substructures in sets of organic compounds with similar infrared spectra, COMPUT CHEM, 25(3), 2001, pp. 231-237
A method based on the determination of maximum common substructures is appl
ied for the generation of substructures which are characteristic for a give
n set of molecular structures. The molecular structures are from hitlists o
btained by spectral library searches; the hitlists contain those reference
compounds, which have infrared spectra most similar to that from the query
compound. The influences of various parameters of this method are investiga
ted with the aim to improve the relevance of the obtained substructures for
the structure of the query compound. (C) 2001 Elsevier Science Ltd. All ri
ghts reserved.