Investigation on quantitative relationship between chemical shift of carbon-13 nuclear magnetic resonance spectra and molecular topological structure based on a novel atomic distance-edge vector (ADEV)

Journal of Chemometrics

Volumn 15, Issue 5, 2001, Pages 427-438

  Liu, Shushen ^a   Liu, Hailing ^b   Yu, Banmei ^c   Cao, Chenzhong ^d   Li, Shengshi Zhiliang ^a  

^a CHONGQING UNIVERSITY   (China)

^b GUILIN INSTITUTE OF TECHNOLOGY   (China)

^c Changsha Institute of Technology   (China)

^d Xiangtan Teacher's College   (China)

Author keywords

Atomic distance edge vector (ADEV); Carbon 13 nuclear magnetic resonance (13C NMR) spectroscopy; Chemical shift in alkanes; Quantitative structure spectrum relationship (OSSR)

Indexed keywords

ATOMS; CARBON; CHEMICAL SHIFT; GRAPH THEORY; LINEAR REGRESSION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

ATOMIC DISTANCE-EDGE VECTOR; ATOMIC DISTANCES; CARBON-13; CARBON-13 NUCLEAR MAGNETIC RESONANCE (13C NMR) SPECTROSCOPY; CHEMICAL SHIFT IN ALKANE; MAGNETIC RESONANCE SPECTRA; NMR-SPECTROSCOPY; QUANTITATIVE STRUCTURE-SPECTRUM RELATIONSHIP (OSSR); QUANTITATIVE STRUCTURES; STRUCTURE SPECTRA;

PARAFFINS;

ALKANE;

ARTICLE; CALCULATION; CARBON NUCLEAR MAGNETIC RESONANCE; PREDICTION; PROTON NUCLEAR MAGNETIC RESONANCE; REGRESSION ANALYSIS; THEORY;

EID: 0034916711     PISSN: 08869383     EISSN: None     Source Type: Journal    
DOI: 10.1002/cem.632     Document Type: Article

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