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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)
Author(s) -
Liu Shushen,
Liu Hailing,
Yu Banmei,
Cao Chenzhong,
Li Shengshi Zhiliang
Publication year - 2001
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.632
Subject(s) - spectral line , chemical shift , linear regression , chemistry , carbon fibers , graph , resonance (particle physics) , molecule , nuclear magnetic resonance , analytical chemistry (journal) , mathematics , physics , atomic physics , statistics , algorithm , combinatorics , organic chemistry , quantum mechanics , composite number
A set of novel graph theoretical parameters, called the atomic distance–edge vector (ADEV), was developed in our laboratories. A regression equation linking the carbon‐13 chemical shift (CS) to an ADEV containing 16 descriptor variables of various chemically non‐equivalent carbon atoms in a molecule was obtained using multiple linear regression (MLR). The regression model was used to predict the carbon‐13 nuclear magnetic resonance ( 13 C NMR) spectra of unknown alkanes. It was found that the estimated CS values were in good agreement with the experimental CS values. Copyright © 2001 John Wiley & Sons, Ltd.