Title of article
Exhaustive set of non-isomorphic sub-graphs and its application to chemical structure elucidation using a IR spectroscopy database Original Research Article
Author/Authors
V.N. Piottukh-Peletsky، نويسنده , , I.K. Korobeinicheva، نويسنده , , T.F. Bogdanova، نويسنده , , S.G. Molodtsov، نويسنده , , B.G. Derendyaev، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2000
Pages
15
From page
181
To page
195
Abstract
An IR database containing spectra, molecular graphs and exhaustive sets of k-node (k = 2 ÷ 7) structure fragments used for structure elucidation of ‘unknown’ by its IR spectrum. The type of recognizable fragments, correct and false fragments ratio and the method of most probable structure construction are discussed.
Keywords
Structure fragments , Infrared spectrometry , Database , Structure elucidation
Journal title
Analytica Chimica Acta
Serial Year
2000
Journal title
Analytica Chimica Acta
Record number
1028951
Link To Document