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

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dc.contributor.author Lattouf, Elie
dc.contributor.author Anttalainen, Osmo Antero
dc.contributor.author Kotiaho, Tapio
dc.contributor.author Hakulinen, Hanna Idamaria
dc.contributor.author Vanninen, Paula
dc.contributor.author Eiceman, Gary Alan
dc.date.accessioned 2021-09-16T08:33:02Z
dc.date.available 2021-09-16T08:33:02Z
dc.date.issued 2021-08-04
dc.identifier.citation 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
dc.identifier.other PURE: 168480656
dc.identifier.other PURE UUID: e55b0b51-2fa4-491b-840b-faec49d32906
dc.identifier.other ORCID: /0000-0003-0382-8578/work/100081002
dc.identifier.other ORCID: /0000-0001-9579-0380/work/100083240
dc.identifier.other ORCID: /0000-0001-7049-1659/work/100084504
dc.identifier.other ORCID: /0000-0001-8518-0407/work/100085511
dc.identifier.other WOS: 000714642900038
dc.identifier.uri http://hdl.handle.net/10138/334409
dc.description.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 en
dc.format.extent 9
dc.language.iso eng
dc.relation.ispartof Journal of the American Society for Mass Spectrometry
dc.rights cc_by
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject 116 Chemical sciences
dc.subject atmospheric pressure chemical ionization
dc.subject reaction kinetics
dc.subject hydrated proton
dc.subject rate constant
dc.subject vapor concentration
dc.subject protonated monomer
dc.subject proton bound dimer
dc.subject ION MOBILITY SPECTROMETRY
dc.subject PROTONATED WATER CLUSTERS
dc.subject MASS-SPECTROMETRY
dc.subject ANALYTICAL PERFORMANCE
dc.subject CORONA DISCHARGES
dc.subject HYDRONIUM ION
dc.subject HYDROGEN-BOND
dc.subject KINETICS
dc.subject THERMODYNAMICS
dc.subject SOLVATION
dc.title Parametric Sensitivity in a Generalized Model for Atmospheric Pressure Chemical Ionization Reactions en
dc.type Article
dc.contributor.organization Department of Chemistry
dc.contributor.organization VERIFIN
dc.contributor.organization Doctoral Programme in Chemistry and Molecular Sciences
dc.contributor.organization Drug Research Program
dc.contributor.organization Doctoral Programme in Materials Research and Nanosciences
dc.contributor.organization Doctoral Programme in Drug Research
dc.contributor.organization Division of Pharmaceutical Chemistry and Technology
dc.contributor.organization Divisions of Faculty of Pharmacy
dc.contributor.organization Tapio Kotiaho / Principal Investigator
dc.description.reviewstatus Peer reviewed
dc.relation.doi https://doi.org/10.1021/jasms.1c00158
dc.relation.issn 1044-0305
dc.rights.accesslevel openAccess
dc.type.version publishedVersion

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