Proceedings of the 2016 International Conference on Advances in Energy, Environment and Chemical Science

Correlative Study On Chromatographic Retention Indices Of Polycyclic Aromatic Sulfur Heterocycles

Authors
Hui Zhang, Yan Chen, Jing Li
Corresponding Author
Hui Zhang
Available Online May 2016.
DOI
https://doi.org/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.
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Proceedings
2016 International Conference on Advances in Energy, Environment and Chemical Science
Part of series
Advances in Engineering Research
Publication Date
May 2016
ISBN
978-94-6252-194-0
ISSN
2352-5401
DOI
https://doi.org/10.2991/aeecs-16.2016.26How to use a DOI?
Open Access
This is an open access article distributed under the CC BY-NC license.

Cite this article

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  - 2016 International Conference on Advances in Energy, Environment and Chemical Science
PB  - Atlantis Press
SN  - 2352-5401
UR  - https://doi.org/10.2991/aeecs-16.2016.26
DO  - https://doi.org/10.2991/aeecs-16.2016.26
ID  - Zhang2016/05
ER  -