Based on two-dimensional topological structures, a novel molecular electronegativity interaction vector with hybridization （MEHIV） was developed to describe atomic hybridization state in different molecular environm...Based on two-dimensional topological structures, a novel molecular electronegativity interaction vector with hybridization （MEHIV） was developed to describe atomic hybridization state in different molecular environments. Five quantitative models by MEHIV characterization and multiple linear regression modeling were successfully established to predict reduced ion mobility constants （Ko） of alkanes, aromatic hydrocarbons, fatty alcohols, fatty aldehydes and ketones and carboxylic esters. The correlation coefficients Roy by leave-one-out cross-validation are 0.792, 0.787, 0,949, 0.972 and 0.981, respectively, and the standard deviations SDcv are 0.067, 0.086, 0.064, 0.043 and 0.042, respectively. These results suggested that MEHIV is an excellent topological index descriptor with many advantages such as straightforward physicochemical meaning, high characterization competence, convenient expansibility and easy manipulation.展开更多
Ion mobility spectra for ten alcohols have been studied in an ion mobility spectrometry apparatus equipped with a corona discharge ionization source. Using protonated water cluster ions as the reactant ions and clean ...Ion mobility spectra for ten alcohols have been studied in an ion mobility spectrometry apparatus equipped with a corona discharge ionization source. Using protonated water cluster ions as the reactant ions and clean air as the drift gas, the alcohols exhibit different product ion characteristic peaks in their ion mobility spectra. The detection limit for these alcohols is at low concentration pmol/L level according to the concentration calibration by exponential dilution method. Based on the measured ion mobilities, several chemical physics parameters of the ion-molecular interaction at atmosphere were obtained, including the ionic collision cross sections, diffusion coefficients, collision rate constants, and the ionic radii under the hard-sphere model approximation.展开更多
基金the State Key Laboratory of Chemo/Biosensing and Chemometrics Foundation(No.05-12-1)
文摘Based on two-dimensional topological structures, a novel molecular electronegativity interaction vector with hybridization （MEHIV） was developed to describe atomic hybridization state in different molecular environments. Five quantitative models by MEHIV characterization and multiple linear regression modeling were successfully established to predict reduced ion mobility constants （Ko） of alkanes, aromatic hydrocarbons, fatty alcohols, fatty aldehydes and ketones and carboxylic esters. The correlation coefficients Roy by leave-one-out cross-validation are 0.792, 0.787, 0,949, 0.972 and 0.981, respectively, and the standard deviations SDcv are 0.067, 0.086, 0.064, 0.043 and 0.042, respectively. These results suggested that MEHIV is an excellent topological index descriptor with many advantages such as straightforward physicochemical meaning, high characterization competence, convenient expansibility and easy manipulation.
基金V. ACKNOWLEDGMENTS This work was support by the National Natural Science Foundation of China （No.20577049, No.20707025, and No.20907054）, the Chinese-Slovak Scientific and Technological Cooperation Project （No.4-03）, the Excellent Youth Foundation of Anhui Province Scientific Committee （No.06045098）, the Hefei Institutes of Physical Science, Chinese Academy of Science are gratefully acknowledged, and the Slovak Research and Development Agency, projects （No.LPP-0143-06 and No.SK- CN-029-07）.
文摘Ion mobility spectra for ten alcohols have been studied in an ion mobility spectrometry apparatus equipped with a corona discharge ionization source. Using protonated water cluster ions as the reactant ions and clean air as the drift gas, the alcohols exhibit different product ion characteristic peaks in their ion mobility spectra. The detection limit for these alcohols is at low concentration pmol/L level according to the concentration calibration by exponential dilution method. Based on the measured ion mobilities, several chemical physics parameters of the ion-molecular interaction at atmosphere were obtained, including the ionic collision cross sections, diffusion coefficients, collision rate constants, and the ionic radii under the hard-sphere model approximation.
