Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Comparison of weighting schemes for molecular graph descriptors: Application in quantitative structure - Retention relationship models for alkylphenols in gas-liquid chromatography
Autore:
Ivanciuc, O; Ivanciuc, T; Cabrol-Bass, D; Balaban, AT;
Indirizzi:
Univ Politehn Bucharest, Dept Organ Chem, Fac Chem Technol, Bucharest 78100, Romania Univ Politehn Bucharest Bucharest Romania 78100 Bucharest 78100, Romania Univ Nice, GRECFO, LARTIC, F-06108 Nice 2, France Univ Nice Nice France 2 niv Nice, GRECFO, LARTIC, F-06108 Nice 2, France
Titolo Testata:
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
fascicolo: 3, volume: 40, anno: 2000,
pagine: 732 - 743
SICI:
0095-2338(200005/06)40:3<732:COWSFM>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
EDGE ADJACENCY RELATIONSHIPS; STRUCTURE-PROPERTY RELATIONSHIP; LOCAL VERTEX INVARIANTS; TOPOLOGICAL INDEXES; ELECTROTOPOLOGICAL-STATE; ORTHOGONALIZED DESCRIPTORS; ALIPHATIC-ALCOHOLS; RESPONSE FACTORS; CHEMICAL GRAPHS; BOILING POINTS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
114
Recensione:
Indirizzi per estratti:
Indirizzo: Ivanciuc, O Univ Politehn Bucharest, Dept Organ Chem, Fac Chem Technol, Oficiul 12 CP 243, Bucharest 78100, Romania Univ Politehn Bucharest Oficiul 12 CP 243 Bucharest Romania 78100
Citazione:
O. Ivanciuc et al., "Comparison of weighting schemes for molecular graph descriptors: Application in quantitative structure - Retention relationship models for alkylphenols in gas-liquid chromatography", J CHEM INF, 40(3), 2000, pp. 732-743

Abstract

Organic compounds containing heteroatoms or multiple bonds can be conveniently represented as vertex-and edge-weighted molecular graphs. These atom and bond parameters can be computed for any organic compound with two parameter sets that we have recently defined, namely, the relative electronegativity X and the relative covalent radius Y weighting schemes. Structural descriptors computed with these two weighting schemes and the previously defined atomic number Z parameter set are used to develop quantitative structure-retention relationship (QSRR) models for alkylphenols in gas-liquid chromatography. The QSRR models are generated with structural descriptors computedwith several newly introduced graph operators, namely, the Wiener, hyper-Wiener, minimum eigenvalue, maximum eigenvalue, Ivanciuc-Balabun, and information on distance operators. These molecular graph operators were applied to the distance D and the reciprocal distance RD matrixes.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/04/20 alle ore 02:44:57