Zobrazeno 1 - 10
of 12
pro vyhledávání: '"T F, Bogdanova"'
Publikováno v:
Journal of Analytical Chemistry. 68:86-94
Infrared spectra of humic acids have been studied using the IR-EXPERT computer system and database developed in the Novosibirsk Institute of Organic Chemistry. The information on the closest spectral analogues, their structures, and most probable str
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6be169e73d6904170991060dd130a32c
https://doi.org/10.1134/s1061934813010139
https://doi.org/10.1134/s1061934813010139
Publikováno v:
Journal of Structural Chemistry. 49:224-234
The applicability of structural analogy to structure elucidation of organic compounds by searching two molecular spectroscopy databases (DBs) is examined. Using structural analogy is based on the representation of DB structures as sets of structural
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ac841c8bcfc1656d1e67ca2b7c9d965a
https://doi.org/10.1007/s10947-008-0118-0
https://doi.org/10.1007/s10947-008-0118-0
Publikováno v:
Analytica Chimica Acta. 509:209-216
The results of taxonomy of organic structural formulas selected by a retrieval system from an infrared (IR) spectral database are presented. Two models of molecular graph are compared: connectivity matrix and vector description (exhaustive set of non
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f15b3877e7e9a8c6bcd874a616997bb1
https://doi.org/10.1016/j.aca.2003.12.046
https://doi.org/10.1016/j.aca.2003.12.046
Publikováno v:
Journal of Structural Chemistry. 44:581-586
The results of clusterization of structural formulas (molecular graphs) are given for compounds selected by the IR spectroscopy retrieval system. The molecular graphs are described in terms of vectors (full sets of nonisomorphic linked k-vertex fragm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cc8365b02241280855938c0b02acd89e
https://doi.org/10.1023/b:jory.0000017933.37676.e5
https://doi.org/10.1023/b:jory.0000017933.37676.e5
Publikováno v:
Journal of Structural Chemistry. 42:271-280
This paper reports on taxonomy of the structural formulas of organic compounds selected from an IR spectroscopy database (DB) based on the similarity between the query spectrum and DB spectra. Two molecular graph models are compared: connectivity mat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a2f06d20e58c9a385ce2977240cf59f
https://doi.org/10.1023/a:1010563318044
https://doi.org/10.1023/a:1010563318044
Autor:
I.K. Korobeinicheva, T. F. Bogdanova, V.N. Piottukh-Peletsky, S. G. Molodtsov, B.G. Derendyaev
Publikováno v:
Analytica Chimica Acta. 409:181-195
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 r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ca49448c6b8ddd52dedcba1746836c4
https://doi.org/10.1016/s0003-2670(99)00846-6
https://doi.org/10.1016/s0003-2670(99)00846-6
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
Publikováno v:
Journal of Structural Chemistry. 40:589-593
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 composi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d94424cefa8dbdc314daa54ef2ac1b64
https://doi.org/10.1007/bf02700722
https://doi.org/10.1007/bf02700722
Publikováno v:
Journal of Structural Chemistry. 38:657-665
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8d0617778c7185efc1afe2009da2361
https://doi.org/10.1007/bf02762750
https://doi.org/10.1007/bf02762750
Publikováno v:
Journal of Structural Chemistry. 38:297-305
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 cont
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ca4a8c4378b8c7a7b763077507bbf6e
https://doi.org/10.1007/bf02762661
https://doi.org/10.1007/bf02762661
Publikováno v:
Journal of Structural Chemistry. 38:126-134
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 i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d06c1bf4ee3efb8fdd0251132564c762
https://doi.org/10.1007/bf02768818
https://doi.org/10.1007/bf02768818