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

The Topogical Model of the Chromatographic Retention Index of Nitrogen-Containing Polycyclic Aromatic Hydrocarbons

Authors
Yan Chen, Changjun Feng, Xiaotao Ding
Corresponding Author
Yan Chen
Available Online September 2015.
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/).

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Volume Title
Proceedings of the International Conference on Advances in Energy, Environment and Chemical Engineering
Series
Advances in Engineering Research
Publication Date
September 2015
ISBN
978-94-6252-109-4
ISSN
2352-5401
DOI
10.2991/aeece-15.2015.160How to use a DOI?
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  -