caa a22 4500 445803495 CHVBK 20180317145149.0 cr unu---uuuuu 170323e20110901xx s 000 0 eng 10.1007/s10337-011-2078-3 doi (NATIONALLICENCE)springer-10.1007/s10337-011-2078-3 Quantitative Structure-Retention Relationship Study on Nitrogen-Containing Polycyclic Aromatic Compounds by Using Molecular Electronegativity Interaction Vector [Elektronische Daten] [Limin Liao, Jianfeng Li, Bi Wang] The molecular structures of 117 nitrogen-containing polycyclic aromatic compounds (N-PACs) were described by a method of molecular structural characterization (MSC) called molecular electronegativity interaction vector (MEIV). The samples were divided into a training set and a test set. For the training set, a quantitative structure-retention relationship (QSRR) model was built up by multiple linear regression (MLR) and the model was evaluated by performing the cross validation with the leave-one-out (LOO) procedure. The correlation coefficient (R) and the cross-verification correlation coefficient (R CV) of the model were 0.992 and 0.991, respectively. Moreover, the model was evaluated by the test set and satisfactory results with a correlation coefficient (R test) of 0.993 were obtained. The results suggested good stability and predictability of the model. Springer-Verlag, 2011 Molecular electronegativity interaction vector (MEIV) nationallicence Descriptor nationallicence Quantitative structure-retention relationship nationallicence Nitrogen-containing polycyclic aromatic compounds (N-PACs) nationallicence Molecular structural characterization (MSC) nationallicence Liao Limin College of Chemistry and Chemical Engineering, Neijiang Normal University, 641112, Neijiang, Sichuan, People's Republic of China aut Li Jianfeng College of Chemistry and Chemical Engineering, Neijiang Normal University, 641112, Neijiang, Sichuan, People's Republic of China aut Wang Bi College of Chemistry and Chemical Engineering, Neijiang Normal University, 641112, Neijiang, Sichuan, People's Republic of China aut Chromatographia Springer-Verlag 74/5-6(2011-09-01), 451-457 0009-5893 74:5-6<451 2011 74 10337 https://doi.org/10.1007/s10337-011-2078-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10337-011-2078-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Liao Limin College of Chemistry and Chemical Engineering, Neijiang Normal University, 641112, Neijiang, Sichuan, People's Republic of China aut NATIONALLICENCE 700 1- Li Jianfeng College of Chemistry and Chemical Engineering, Neijiang Normal University, 641112, Neijiang, Sichuan, People's Republic of China aut NATIONALLICENCE 700 1- Wang Bi College of Chemistry and Chemical Engineering, Neijiang Normal University, 641112, Neijiang, Sichuan, People's Republic of China aut NATIONALLICENCE 773 0- Chromatographia Springer-Verlag 74/5-6(2011-09-01), 451-457 0009-5893 74:5-6<451 2011 74 10337 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer