Applicability of a mass spectrum-fragment composition database to structure elucidation of compounds

Autor:	T. F. Bogdanova, B. G. Derendyaev, L. I. Makarov, S. A. Nekhoroshev, S. P. Kirshanskii, V. N. Piottukh-Peletskii
Rok vydání:	1999
Předmět:	Inorganic Chemistry Database Fragment (logic) Chemistry Materials Chemistry Mass spectrum Structure (category theory) Physical and Theoretical Chemistry Composition (combinatorics) Nuclear Experiment computer.software_genre computer Mass spectrometric
Zdroj:	Journal of Structural Chemistry. 40:589-593
ISSN:	1573-8779 0022-4766
DOI:	10.1007/bf02700722
Popis:	Representation of structures as complete sets of nonisomorphic k-vertex subgraphs (fragments) in mass spectrometric databases offers some new possibilities in structure elucidation of compounds by their mass spectra (determination of fragment composition). The results of searches by mass spectra of 300 compounds with known structures are used as an example to analyze the dependence of correct recognition of fragments on their threshold nonrandom occurrence in the resulting list of structures.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d94424cefa8dbdc314daa54ef2ac1b64 https://doi.org/10.1007/bf02700722 Zobrazit plný text záznamu Full text from SpringerLink