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
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
Journal title :
Analytica Chimica Acta
