NEURAL NETWORK APPLIED TO THE STUDY OF CHEMICAL SHIFT OF 13C NMR SPECTROSCOPY IN ALKANES WITH A NOVEL MOLECULAR DISTANCEEDGE VECTOR (λ)

Chinese Journal of Magnetic Resonance ›› 1997, Vol. 14 ›› Issue (5): 403-412.

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NEURAL NETWORK APPLIED TO THE STUDY OF CHEMICAL SHIFT OF ¹³C NMR SPECTROSCOPY IN ALKANES WITH A NOVEL MOLECULAR DISTANCEEDGE VECTOR (λ)

Hu Fang¹, Liu Shushen^1,2, Yu Banmei³, Peng Shengyang³, Mo Liyu³, Cao Chenzhong^1,4, Muramatsu Y⁵, Li Zhiliang^1,5

1 Institute of Chemistry and Chemical Engineering, ICP, Hunan University, Changsha 410082;
2 Department of Applied Chemistry, Gnilin Institute of Technology, Guilin 541004;
3 Department of Applied Physics, Changsha Institute of Technology, Changsha 410073;
4 Department of Chemistry, Xiangtan Teacher's College, Xiangtan 411100;
5 Department of Chemistry and Biochemistry, Waseda University, Tokyo 178, Japan

Received:1997-05-09 Revised:1997-06-19 Published:1997-10-05 Online:2018-01-22

Abstract

Abstract: Systematic studies were made on the ¹³C NMR and its regularity of chemical shift sum (CSS).In this paper, a set of novel molecular graph theoretical parameters, called the distance-edge vector (λ), was developed and found to be excellently correlated to ¹³C NMR CSS of alkanes. The modified backpropagation (MBP) naural networks were also applied to estimate and predict, the ressults satisfactoryly.

Key words: ¹³C NMR, CSS, Novel distance-edge vector (λ), Alkanes, Neural networks, BMP

Hu Fang, Liu Shushen, Yu Banmei, Peng Shengyang, Mo Liyu, Cao Chenzhong, Muramatsu Y, Li Zhiliang. NEURAL NETWORK APPLIED TO THE STUDY OF CHEMICAL SHIFT OF ¹³C NMR SPECTROSCOPY IN ALKANES WITH A NOVEL MOLECULAR DISTANCEEDGE VECTOR (λ)[J]. Chinese Journal of Magnetic Resonance, 1997, 14(5): 403-412.

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NEURAL NETWORK APPLIED TO THE STUDY OF CHEMICAL SHIFT OF ¹³C NMR SPECTROSCOPY IN ALKANES WITH A NOVEL MOLECULAR DISTANCEEDGE VECTOR (λ)

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