| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1193909 | International Journal of Mass Spectrometry | 2013 | 7 Pages |
•Theoretical and experimental aspects for the sensitivity factors (Sr) of Bayard-Alpert ionization gauges.•QSPR modeling of the Sr and internal and external validation of the model.•Applicability domain description and online model for external prediction of Sr.
Measuring the relative sensitivity factors (Sr) in Bayard-Alpert ion gauge is technically demanding and time-consuming. Moreover, the accuracy deterioration in the low pressure range (high vacuum) becomes problematic. Experimental Sr values are reported for 91 molecules of diverse molecular structures. A three-descriptor QSPR model based on experimental data is established. The model obtained, which explains more than 93% of the data variance, has a good statistical validity and stability. The three selected molecular descriptors, Kier & Hall index, charge difference on the molecular surface, and count of H donor sites appropriately describe the physicochemical background of the relative sensitivity factors. The model developed in this work is freely accessible through the web: http://www.ut.ee/qsar.
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