Interpretation of IR spectra using complete sets of structure fragment compositions and an IR search system. 3. Analysis of large fragments

Autor:	T. F. Bogdanova, B. G. Derendyaev, V. N. Piottukh-Peletskii
Rok vydání:	1997
Předmět:	Inorganic Chemistry Fragment (logic) Chemistry Materials Chemistry Analytical chemistry Infrared spectroscopy Physical and Theoretical Chemistry Reliability (statistics) Interpretation (model theory)
Zdroj:	Journal of Structural Chemistry. 38:297-305
ISSN:	1573-8779 0022-4766
DOI:	10.1007/bf02762661
Popis:	The results of identification of five-, six-, and seven-node fragments by the IR spectra of compounds are characterized by quantitative parameters: probability, reliability, and types of fragments. This analysis is carried out using the database containing more than 11,000 complete IR spectra and structures of organic compounds. It is analyzed how the fractions of correct fragments in the search result depend on the threshold occurrence and nonrandomness of fragment selection. Examples of statistical reliability of the revealed fragments are given.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0ca4a8c4378b8c7a7b763077507bbf6e https://doi.org/10.1007/bf02762661 Zobrazit plný text záznamu Full text from SpringerLink