Interpretation of IR spectra using complete sets of fragment compositions and an ir search system. 2. Determination of microfragment compositions of organic compounds

Autor:	V. N. Piottukh-Peletskii, T. F. Bogdanova, B. G. Derendyaev
Rok vydání:	1997
Předmět:	Inorganic Chemistry Reference structure Fragment (logic) Chemistry Materials Chemistry Infrared spectroscopy Physical chemistry Physical and Theoretical Chemistry Combinatorial chemistry Interpretation (model theory)
Zdroj:	Journal of Structural Chemistry. 38:126-134
ISSN:	1573-8779 0022-4766
DOI:	10.1007/bf02768818
Popis:	Identification of fragments of organic compounds by the IR spectra of the latter using complete sets of fragments and an IR database of more than 11,000 complete spectra and structures of organic compounds is treated. Probability and reliability of identification are estimated, and types of revealed fragments are examined. For many fragments, automatic identification is possible. The influence of the threshold and nonrandom occurrences of the fragment in the resulting list of structures on the efficiency of identification are considered. The reliability of identification is justified statistically.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d06c1bf4ee3efb8fdd0251132564c762 https://doi.org/10.1007/bf02768818 Zobrazit plný text záznamu Full text from SpringerLink