Description
| - A method to calculate diffusion coefficients of ions important for the selected ion flow tube mass spectrometry, SIFT-MS, is presented. The ions, on which this method is demonstrated, include the SIFT-MS precursors H3O+(H2O)(0,1.2,3), NO+(H2O)(0,1.2) and O-2(.+) and the product ions relevant to analysis of breath trace metabolites ammonia (NH3.+(H2O)(0,1,2,) NH4+(H2O)(0,1,2)), acetaldehyde (C2H4OH+(H2O)(0.1,2)), acetone (CH3CO+, (CH3)(2)CO.+, (CH3)(2)COH+(H2O)(0,1,) (CH3)(2)(CONO+)-N-.), ethanol (C2H5OHH+(H2O)(0,1,2)) and isoprene (C5H7+, C5H8.+, C5H9+). Theoretical model of the (12, 4) potential for interaction between the ions and the helium atoms is used, with the repulsive part approximated by the mean hard-sphere cross section and the attractive part describing ion-induced dipole interactions. The reduced zero-field mobilities at 300 K are calculated using the Viehland and Mason theory [L.A. Viehland, S.L. Lin, E.A. Mason, At. Data Nucl. Data Tables, 60 (1995) 37-95], ...
- A method to calculate diffusion coefficients of ions important for the selected ion flow tube mass spectrometry, SIFT-MS, is presented. The ions, on which this method is demonstrated, include the SIFT-MS precursors H3O+(H2O)(0,1.2,3), NO+(H2O)(0,1.2) and O-2(.+) and the product ions relevant to analysis of breath trace metabolites ammonia (NH3.+(H2O)(0,1,2,) NH4+(H2O)(0,1,2)), acetaldehyde (C2H4OH+(H2O)(0.1,2)), acetone (CH3CO+, (CH3)(2)CO.+, (CH3)(2)COH+(H2O)(0,1,) (CH3)(2)(CONO+)-N-.), ethanol (C2H5OHH+(H2O)(0,1,2)) and isoprene (C5H7+, C5H8.+, C5H9+). Theoretical model of the (12, 4) potential for interaction between the ions and the helium atoms is used, with the repulsive part approximated by the mean hard-sphere cross section and the attractive part describing ion-induced dipole interactions. The reduced zero-field mobilities at 300 K are calculated using the Viehland and Mason theory [L.A. Viehland, S.L. Lin, E.A. Mason, At. Data Nucl. Data Tables, 60 (1995) 37-95], ... (en)
- Popsána je metoda výpočtu difúzních koeficientů iontů významných pro hmotnostní spektrometrii v proudové trubici s vybranými ionty, SIFT-MS,. Ionty, na kterých je tato metoda předvedena zahrnují primární ionty pro SIFT-MS H3O+(H2O)0,1,2,3, NO•+(H2O)0,1,2 a O2•+ a iontové produkty reakcí významných pro stopovou analýzu metabolitů v dechu: čpavek (NH3•+(H2O)0,1,2, NH4 +(H2O)0,1,2), acetaldehyd (C2H4OH+(H2O)0,1,2), aceton (CH3CO+, (CH3)2CO•+, (CH3)2COH+(H2O)0,1, (CH3)2CO•NO+), etanol (C2H5OHH+(H2O)0,1,2) a isopren (C5H7+, C5H8•+, C5H9+). Teoretický model (12, 4) potenciálu je použit k popisu interakce mezi ionty a atomy helia, s tím že odpudivá část je přiblížena středním srážkovým průřezem pro srážky pevných koulí a přitažlivá část popisuje interakci náboje iontu s indukovaným dipólem. Redukované pohyblivosti pro nulové pole za teploty 300K jsou vypočteny pomocí teorie Viehlanda a Masona [L.A. Viehland, S.L. Lin, E.A. Mason, At. Data Nucl. Data Tables, 60 (1995) 37–95]. (cs)
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