Parametric Sensitivity in a Generalized Model for Atmospheric Pressure Chemical Ionization Reactions

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Lattouf , E , Anttalainen , O A , Kotiaho , T , Hakulinen , H I , Vanninen , P & Eiceman , G A 2021 , ' Parametric Sensitivity in a Generalized Model for Atmospheric Pressure Chemical Ionization Reactions ' , Journal of the American Society for Mass Spectrometry , vol. 32 , no. 8 , pp. 2218–2226 . https://doi.org/10.1021/jasms.1c00158

Title: Parametric Sensitivity in a Generalized Model for Atmospheric Pressure Chemical Ionization Reactions
Author: Lattouf, Elie; Anttalainen, Osmo Antero; Kotiaho, Tapio; Hakulinen, Hanna Idamaria; Vanninen, Paula; Eiceman, Gary Alan
Contributor organization: Department of Chemistry
VERIFIN
Doctoral Programme in Chemistry and Molecular Sciences
Drug Research Program
Doctoral Programme in Materials Research and Nanosciences
Doctoral Programme in Drug Research
Division of Pharmaceutical Chemistry and Technology
Divisions of Faculty of Pharmacy
Tapio Kotiaho / Principal Investigator
Date: 2021-08-04
Language: eng
Number of pages: 9
Belongs to series: Journal of the American Society for Mass Spectrometry
ISSN: 1044-0305
DOI: https://doi.org/10.1021/jasms.1c00158
URI: http://hdl.handle.net/10138/334409
Abstract: Gas phase reactions between hydrated protons H+(H2O)(n) and a substance M, as seen in atmospheric pressure chemical ionization (APCI) with mass spectrometry (MS) and ion mobility spectrometry (IMS), were modeled computationally using initial amounts of [M] and [H+(H2O)(n)], rate constants k(1) to form protonated monomer (MH+(H2O)(x)) and k(2) to form proton bound dimer (M2H+(H2O)(z)), and diffusion constants. At 1 x 10(10) cm(-3) (0.4 ppb) for [H+(H2O)(n)] and vapor concentrations for M from 10 ppb to 10 ppm, a maximum signal was reached at 4.5 mu s to 4.6 ms for MH+(H2O)(x) and 7.8 mu s to 46 ms for M2H+(H2O)(z). Maximum yield for protonated monomer for a reaction time of 1 ms was similar to 40% for k(1) from 10(-11) to 10(-8) cm(3).s(-1), for k(2)/k(1) = 0.8, and specific values of [M]. This model demonstrates that ion distributions could be shifted from [M2H+(H2O)(z)] to [MH+(H2O)(x)] using excessive levels of [H+(H2O)(n)], even for [M] > 10 ppb, as commonly found in APCI MS and IMS measurements. Ion losses by collisions on surfaces were insignificant with losses of
Subject: 116 Chemical sciences
atmospheric pressure chemical ionization
reaction kinetics
hydrated proton
rate constant
vapor concentration
protonated monomer
proton bound dimer
ION MOBILITY SPECTROMETRY
PROTONATED WATER CLUSTERS
MASS-SPECTROMETRY
ANALYTICAL PERFORMANCE
CORONA DISCHARGES
HYDRONIUM ION
HYDROGEN-BOND
KINETICS
THERMODYNAMICS
SOLVATION
Peer reviewed: Yes
Rights: cc_by
Usage restriction: openAccess
Self-archived version: publishedVersion


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