Quantification of gas phase hydrogen peroxide and methyl peroxide in ambient air: Using atmospheric pressure chemical ionization mass spectrometry with O2−, and O2−(CO2) reagent ions

O'Sullivan, D. W.; Silwal, Indira K. C.; McNeill, Ashley S.; Treadaway, Victoria; Heikes, Brian G.

doi:10.1016/j.ijms.2017.11.015

Cited by 16 publications

(45 citation statements)

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“…The physical PCIMS instrument is described in O'Sullivan et al (2017), Treadaway (2015) and Treadaway et al (2017). A physical description of the instrument and calibration schemes are presented in the Appendix.…”

Section: Pcims Instrument 65mentioning

confidence: 99%

“…Current state-of-the-art measurements use chemical ionization mass spectrometry (e.g., Crounse et al, 2006;de Gouw and Warneke, 2007;Veres et al, 2008;St. Clair et al, 2010;Le Breton et al, 2012;Lee et al, 2014;Baasandorj et al, 2015;O'Sullivan et al, 2017;Treadaway et al, 2017) with a variety of reagent ions (e.g., 3 et al 40 (2017) and Treadaway et al (2017) have presented a hybrid reagent ion instrument for the simultaneous measurement of the peroxides and organic acids. Here an ion-neutral chemical kinetic model is described and used to simulate the negative-ion chemistry occurring within their mixed-reagent gas chemical ionization mass spectrometer (PCIMS).…”

Section: Introduction 35mentioning

confidence: 99%

“…Here an ion-neutral chemical kinetic model is described and used to simulate the negative-ion chemistry occurring within their mixed-reagent gas chemical ionization mass spectrometer (PCIMS). The "P" is derived from the instrument's original configuration to measure 2 2 and 3 (O' Sullivan et al, 2017), and which was later modified to quantify and (Treadaway, 2015;Treadaway et al, 2017). 45…”

Section: Introduction 35mentioning

confidence: 99%

“…The PCIMS instrument and basic ion cluster schemes are described in O' Sullivan et al (2017), Treadaway (2015), and Treadaway et al (2017). Serendipity led to the use of a mixed reagent gas stream composed of nitrogen ( 2 ), oxygen ( 2 ), carbon dioxide ( 2 ) and iodomethane ( 3 ).…”

Section: Introduction 35mentioning

confidence: 99%

“…As noted above, reaction Gibbs energies and equilibrium constants are available for R1 (Bartmess, 2016). A more limited set of Gibbs energies and equilibrium constants are available for R2 with 2 2 as the analyte (Böhringer et al, 1984;Cappa et al, 2001;Messer et al, 2000;O'Sullivan et al, 2017 . As a caveat, we note some switching reaction rate coefficients for less tightly bound neutral species, e.g., 2 , 2 , 2 , are reported to be on the order of 10 -10…”

mentioning

confidence: 99%

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An ion-neutral model to investigate chemical ionization mass spectrometry analysis of atmospheric molecules – application to a mixed reagent ion system for hydroperoxides and organic acids

Heikes¹,

Treadaway²,

McNeill³

et al. 2017

Preprint

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Abstract. An ion-neutral chemical kinetic model is described and used to simulate the negative-ion chemistry occurring within a mixed-reagent ion chemical ionization mass spectrometer (CIMS). The model objective was the establishment of a theoretical basis to understand ambient pressure (variable sample flow and reagent ion carrier gas flow rates), water vapor, ozone and oxides of nitrogen effects on ion-cluster sensitivities for hydrogen peroxide ( 2 2 ), methyl peroxide ( 3 ), formic acid ( ) and acetic acid ( ). The model development started with established atmospheric ion chemistry 15 mechanisms, thermodynamic data and reaction rate coefficients. The chemical mechanism was augmented with additional reactions and their reaction rate coefficients specific to the analytes. Some existing reaction rate coefficients were modified to enable the model to match laboratory and field campaign determinations of ion-cluster sensitivities as functions of CIMS sample flow rate and ambient humidity. Relative trends in predicted and observed sensitivities are compared as instrument specific factors preclude a direct calculation of instrument sensitivity as a function of sample pressure and humidity. 20Predicted sensitivity trends and experimental sensitivity trends suggested the model captured the reagent ion and cluster chemistry and reproduced trends in ion-cluster sensitivity with sample flow and humidity observed with a CIMS instrument developed for atmospheric peroxide measurements (PCIMS). The model was further used to investigate the potential for isobaric compounds as interferences in the measurement of the above species. For ambient 3 mixing ratios more than 50 times those of 2 2 , 3 − ( 2 ) was predicted to be a significant isobaric interference to the measurement of 2 2 using 25 2 − ( 2 2 ) at m/z 66. 3 and give rise to species and cluster ions,

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Section: Pcims Instrument 65mentioning

confidence: 99%

Section: Introduction 35mentioning

confidence: 99%

Section: Introduction 35mentioning

confidence: 99%

Section: Introduction 35mentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

An ion-neutral model to investigate chemical ionization mass spectrometry analysis of atmospheric molecules – application to a mixed reagent ion system for hydroperoxides and organic acids

Heikes¹,

Treadaway²,

McNeill³

et al. 2017

Preprint

Self Cite

View full text Add to dashboard Cite

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The Recent Development and Application of Chemical Ionization Mass Spectrometry in Atmospheric Chemistry

Zhao

2018

Encyclopedia of Analytical Chemistry

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Chemical ionization mass spectrometry (CIMS) is a soft ionization mass spectrometric technique. Instead of electron impaction, analytes are ionized by a reagent ion via ion–molecule reactions, such as proton transfer, charge transfer, and ion–analyte cluster formation. The product ions tend to retain the mass of the analytes, making CIMS an ideal technique to provide molecular‐level chemical information. This feature of CIMS brings significant advantages to the research field of atmospheric chemistry. This article highlights the development and application of CIMS in atmospheric chemistry over the past decade, with a focus on instrumental development and underlying ion–molecule reactions of commonly employed reagent ions.

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Direct analysis of aldehydes and carboxylic acids in the gas phase by negative ionization selected ion flow tube mass spectrometry: Quantification and modelling of ion–molecule reactions

Ghislain

Costarramone

Sotiropoulos

et al. 2019

Rapid Comm Mass Spectrometry

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Rationale The concentrations of aldehydes and volatile fatty acids have to be controlled because of their potential harmfulness in indoor air or relationship with the organoleptic properties of agri‐food products. Although several specific analytical methods are currently used, the simultaneous analysis of these compounds in a complex matrix remains a challenge. The combination of positive and negative ionization selected ion flow tube mass spectrometry (SIFT‐MS) allows the accurate, sensitive and high‐frequency analysis of complex gas mixtures of these compounds. Methods The ion–molecule reactions of negative precursor ions (OH−, O•−, O2•−, NO2− and NO3−) with five aldehydes and four carboxylic acids were investigated in order to provide product ions and rate constants for the quantification of these compounds by negative ion SIFT‐MS. The results were compared with those obtained by conventional analysis methods and/or with already implemented SIFT‐MS positive ionization methods. The modelling of hydroxide ion (OH−)/molecule reaction paths by ab‐initio calculation allowed a better understanding of these gas‐phase reactions. Results Deprotonation systematically occurs by reaction between negative ions and aldehydes or acids, leading to the formation of [M − H]− primary ions. Ab‐initio calculations demonstrated the α‐CH deprotonation of aldehydes and the acidic proton abstraction for fatty acids. For aldehydes, the presence of water in the flow tube leads to the formation of hydrated ions, [M − H]−.H2O. With the NO2− precursor ion, a second reaction channel results in ion–molecule association with the formation of M.NO2− ions. Conclusions Except for formaldehyde, all the studied compounds can be quantified by negative ion SIFT‐MS with significant rate constants. In addition to positive ion SIFT‐MS with H3O+, O2+ and NO+ precursor ions, negative ionization with O•−, O2•−, OH−, NO2− and NO3− extends the range of analysis of aldehydes and carboxylic acids in air without a preparation or separation step. This methodology was illustrated by the simultaneous quantification in single‐scan experiments of seven aldehydes and six carboxylic acids released by building materials.

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Quantification of gas phase hydrogen peroxide and methyl peroxide in ambient air: Using atmospheric pressure chemical ionization mass spectrometry with O2−, and O2−(CO2) reagent ions

Cited by 16 publications

References 29 publications

An ion-neutral model to investigate chemical ionization mass spectrometry analysis of atmospheric molecules – application to a mixed reagent ion system for hydroperoxides and organic acids

An ion-neutral model to investigate chemical ionization mass spectrometry analysis of atmospheric molecules – application to a mixed reagent ion system for hydroperoxides and organic acids

The Recent Development and Application of Chemical Ionization Mass Spectrometry in Atmospheric Chemistry

Direct analysis of aldehydes and carboxylic acids in the gas phase by negative ionization selected ion flow tube mass spectrometry: Quantification and modelling of ion–molecule reactions

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