Correlative Study On Chromatographic Retention Indices Of Polycyclic Aromatic Sulfur Heterocycles

DOI

10.2991/aeecs-16.2016.26How to use a DOI?

Keywords

Polycyclic aromatic sulfur heterocycle; Chromatographic retention indices, the electrical topology state index; Neural network; Quantitative structure -retention relationship

Abstract

Based on the topological theory and MATLAB program, electrotopological state indexes (En) were calculated for 114 polycyclic aromatic sulfur heterocycles. A six-element regression model of quantitative structure-retention relationship (QSRR) for retention index (RI) as a function of En was constructed using leaps-and-bounds regression (LBR). The traditional correlation coefficient (R),determination coefficient( R2) and the cross-validation correlation coefficient (Q2) were 0.995, 0.989 and 0.982 respectively. The model is highly reliable and has good predictive ability. The six structural parameters were used as the input neurons of artificial neural network, and a 6:8:1 network architecture was employed.A satisfied model was constructed with the back-propagation algorithm,the correlation coefficient ( R2 ) was 0.996. It can be concluded that the prediction results of BP-ANN model are better than MLR-QSRR model.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Hui Zhang
AU  - Yan Chen
AU  - Jing Li
PY  - 2016/05
DA  - 2016/05
TI  - Correlative Study On Chromatographic Retention Indices Of Polycyclic Aromatic Sulfur Heterocycles
BT  - Proceedings of the 2016 International Conference on Advances in Energy, Environment and Chemical Science
PB  - Atlantis Press
SP  - 120
EP  - 123
SN  - 2352-5401
UR  - https://doi.org/10.2991/aeecs-16.2016.26
DO  - 10.2991/aeecs-16.2016.26
ID  - Zhang2016/05
ER  -