Complete sets of fragment compositions of structures for ir spectrum interpretation using a database. 4. Forming the most probable hypothesis about the structure of the unknown

Autor:	T. F. Bogdanova, S. G. Molodtsov, B. G. Derendyaev, V. N. Piottukh-Peletskii
Rok vydání:	1997
Předmět:	Inorganic Chemistry Set (abstract data type) Database Fragment (logic) Chemistry Materials Chemistry Structure (category theory) Infrared spectroscopy Physical and Theoretical Chemistry Variety (universal algebra) computer.software_genre computer Interpretation (model theory)
Zdroj:	Journal of Structural Chemistry. 38:657-665
ISSN:	1573-8779 0022-4766
DOI:	10.1007/bf02762750
Popis:	This paper offers a new approach to forming hypotheses about the structure of organic compounds. The approach uses the fragment compositions of the structures selected by seeking analogs of the IR spectrum of the compound in the database. Even with “noise” fragments, the whole set of revealed fragments may be used for generating the possible structures of the unknown due to the variety of intersecting fragments in the selected structures. Forming the most plausible hypothesis about the structure of the compound is treated in detail, and the results are shown on particular examples.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d8d0617778c7185efc1afe2009da2361 https://doi.org/10.1007/bf02762750 Zobrazit plný text záznamu Full text from SpringerLink