Correlative Study On Chromatographic Retention Indices Of Polycyclic Aromatic Sulfur Heterocycles
- Hui Zhang, Yan Chen, Jing Li
- Corresponding Author
- Hui Zhang
Available Online May 2016.
- https://doi.org/10.2991/aeecs-16.2016.26How to use a DOI?
- Polycyclic aromatic sulfur heterocycle; Chromatographic retention indices, the electrical topology state index; Neural network; Quantitative structure -retention relationship
- 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.
- 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 -