The Topogical Model of the Chromatographic Retention Index of Nitrogen-Containing Polycyclic Aromatic Hydrocarbons
- DOI
- 10.2991/aeece-15.2015.160How to use a DOI?
- Keywords
- PANHs, topological index, chromatographic retention index, QSRR
- Abstract
Based on the topological theory and MATLAB program, molecular connectivity index (Xi), molecular shape index (Ki), electrotopological state index (Ei) and electro-negativity distance vector (Mi) were calculated for 117 nitrogen-containing polycyclic aromatic hydrocarbons. A eight-element regression model of quantitative structure-retention relationship (QSRR) was constructed using leaps-and-bounds regression (LBR). The traditional correlation coefficient (R), determination coefficient (R2) and the cross-validation correlation coefficient (Q2) were 0.992, 0.985 and 0.981 respectively. The robustness of the regression model was validated by Jackknife method, the correlation coefficient R was between 0.992 and 0.994. Meanwhile, the model was further tested by external validation procedure, the calculated values of the compound in validation set were in good agreement with experimental data, the average relative error was 3.04%. The regression results indicate that the model is highly reliable and has favorable predictive ability, and can better elucidate the change rule of retention indexes for nitrogen-containing polycyclic aromatic hydrocarbons.
- Copyright
- © 2015, 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/).
Cite this article
TY - CONF AU - Yan Chen AU - Changjun Feng AU - Xiaotao Ding PY - 2015/09 DA - 2015/09 TI - The Topogical Model of the Chromatographic Retention Index of Nitrogen-Containing Polycyclic Aromatic Hydrocarbons BT - Proceedings of the International Conference on Advances in Energy, Environment and Chemical Engineering PB - Atlantis Press SP - 784 EP - 788 SN - 2352-5401 UR - https://doi.org/10.2991/aeece-15.2015.160 DO - 10.2991/aeece-15.2015.160 ID - Chen2015/09 ER -