Applications of switching reagent ions in proton transfer reaction mass spectrometric instruments for the improved selectivity of explosive compounds

Philipp Sulzer, Bishu Agarwal, Simone Jürschik, Matteo Lanza, Alfons Jordan, Eugen Hartungen, Gernot Hanel, Lukas Märk, Tilmann D. Märk, Ramón González-Méndez, Peter Watts, Chris A. Mayhew

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Here we demonstrate the use of a switchable reagent ion proton transfer reaction mass spectrometry (SRI-PTR-MS) instrument to improve the instrument's selectivity for the detection of the explosive compounds 2,4,6 trinitrotoluene (TNT), 1,3,5 trinitrobenzene (TNB), pentaerythritol tetranitrate (PETN), and cyclotrimethylenetrinitramine (RDX). Selectivity is improved owing to the production of different product ions resulting from changes in the reagent ion-molecule chemistry. To be of use as an analytical tool for homeland security applications, it is important that the reagent ions (and hence product ions) can be rapidly changed (within seconds) from H3O+ to another dominant ion species if the technology is to be acceptable. This paper presents measurements that show how it is possible to rapidly switch the reagent ion from H3O+ to either O2 + or NO+ to enhance selectivity for the detection of the four explosives named above. That switching reagent ions can be done quickly results from the fact that the recombination energies of O2 + and NO + are less than the ionisation potential of H2O, i.e. charge transfer cannot occur which otherwise would result in ions that can react efficiently with water (e.g. H2O+ + H2O → H3O+ + OH) leading to H3O+ becoming the dominant reagent ion. Reaction processes observed are non-dissociative charge transfer (O2 + with TNT and TNB), dissociative charge transfer (O2 + with TNT) and adduct formation (NO+ with PETN and RDX). O2 + is found to be unreactive with PETN and RDX, and under the conditions operating in the reaction region of the PTR-MS only a low signal associated with NO+· TNT was observed. No NO+·TNB was detected.

Original languageEnglish
Pages (from-to)123-128
Number of pages6
JournalInternational Journal of Mass Spectrometry
Volume354-355
DOIs
Publication statusPublished - 2013
Externally publishedYes

Fingerprint

Proton transfer
reagents
selectivity
Ions
protons
Trinitrotoluene
Pentaerythritol Tetranitrate
trinitrotoluene
PETN
ions
RDX
Trinitrobenzenes
Charge transfer
charge transfer
Ionization potential
National security
products
ionization potentials
adducts
Mass spectrometry

Keywords

  • Detection of explosives
  • PETN
  • PTR-MS
  • RDX
  • TNB
  • TNT

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Instrumentation

Cite this

Applications of switching reagent ions in proton transfer reaction mass spectrometric instruments for the improved selectivity of explosive compounds. / Sulzer, Philipp; Agarwal, Bishu; Jürschik, Simone; Lanza, Matteo; Jordan, Alfons; Hartungen, Eugen; Hanel, Gernot; Märk, Lukas; Märk, Tilmann D.; González-Méndez, Ramón; Watts, Peter; Mayhew, Chris A.

In: International Journal of Mass Spectrometry, Vol. 354-355, 2013, p. 123-128.

Research output: Contribution to journalArticle

Sulzer, Philipp ; Agarwal, Bishu ; Jürschik, Simone ; Lanza, Matteo ; Jordan, Alfons ; Hartungen, Eugen ; Hanel, Gernot ; Märk, Lukas ; Märk, Tilmann D. ; González-Méndez, Ramón ; Watts, Peter ; Mayhew, Chris A. / Applications of switching reagent ions in proton transfer reaction mass spectrometric instruments for the improved selectivity of explosive compounds. In: International Journal of Mass Spectrometry. 2013 ; Vol. 354-355. pp. 123-128.
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T1 - Applications of switching reagent ions in proton transfer reaction mass spectrometric instruments for the improved selectivity of explosive compounds

AU - Sulzer, Philipp

AU - Agarwal, Bishu

AU - Jürschik, Simone

AU - Lanza, Matteo

AU - Jordan, Alfons

AU - Hartungen, Eugen

AU - Hanel, Gernot

AU - Märk, Lukas

AU - Märk, Tilmann D.

AU - González-Méndez, Ramón

AU - Watts, Peter

AU - Mayhew, Chris A.

PY - 2013

Y1 - 2013

N2 - Here we demonstrate the use of a switchable reagent ion proton transfer reaction mass spectrometry (SRI-PTR-MS) instrument to improve the instrument's selectivity for the detection of the explosive compounds 2,4,6 trinitrotoluene (TNT), 1,3,5 trinitrobenzene (TNB), pentaerythritol tetranitrate (PETN), and cyclotrimethylenetrinitramine (RDX). Selectivity is improved owing to the production of different product ions resulting from changes in the reagent ion-molecule chemistry. To be of use as an analytical tool for homeland security applications, it is important that the reagent ions (and hence product ions) can be rapidly changed (within seconds) from H3O+ to another dominant ion species if the technology is to be acceptable. This paper presents measurements that show how it is possible to rapidly switch the reagent ion from H3O+ to either O2 + or NO+ to enhance selectivity for the detection of the four explosives named above. That switching reagent ions can be done quickly results from the fact that the recombination energies of O2 + and NO + are less than the ionisation potential of H2O, i.e. charge transfer cannot occur which otherwise would result in ions that can react efficiently with water (e.g. H2O+ + H2O → H3O+ + OH) leading to H3O+ becoming the dominant reagent ion. Reaction processes observed are non-dissociative charge transfer (O2 + with TNT and TNB), dissociative charge transfer (O2 + with TNT) and adduct formation (NO+ with PETN and RDX). O2 + is found to be unreactive with PETN and RDX, and under the conditions operating in the reaction region of the PTR-MS only a low signal associated with NO+· TNT was observed. No NO+·TNB was detected.

AB - Here we demonstrate the use of a switchable reagent ion proton transfer reaction mass spectrometry (SRI-PTR-MS) instrument to improve the instrument's selectivity for the detection of the explosive compounds 2,4,6 trinitrotoluene (TNT), 1,3,5 trinitrobenzene (TNB), pentaerythritol tetranitrate (PETN), and cyclotrimethylenetrinitramine (RDX). Selectivity is improved owing to the production of different product ions resulting from changes in the reagent ion-molecule chemistry. To be of use as an analytical tool for homeland security applications, it is important that the reagent ions (and hence product ions) can be rapidly changed (within seconds) from H3O+ to another dominant ion species if the technology is to be acceptable. This paper presents measurements that show how it is possible to rapidly switch the reagent ion from H3O+ to either O2 + or NO+ to enhance selectivity for the detection of the four explosives named above. That switching reagent ions can be done quickly results from the fact that the recombination energies of O2 + and NO + are less than the ionisation potential of H2O, i.e. charge transfer cannot occur which otherwise would result in ions that can react efficiently with water (e.g. H2O+ + H2O → H3O+ + OH) leading to H3O+ becoming the dominant reagent ion. Reaction processes observed are non-dissociative charge transfer (O2 + with TNT and TNB), dissociative charge transfer (O2 + with TNT) and adduct formation (NO+ with PETN and RDX). O2 + is found to be unreactive with PETN and RDX, and under the conditions operating in the reaction region of the PTR-MS only a low signal associated with NO+· TNT was observed. No NO+·TNB was detected.

KW - Detection of explosives

KW - PETN

KW - PTR-MS

KW - RDX

KW - TNB

KW - TNT

U2 - 10.1016/j.ijms.2013.05.004

DO - 10.1016/j.ijms.2013.05.004

M3 - Article

VL - 354-355

SP - 123

EP - 128

JO - International Journal of Mass Spectrometry

JF - International Journal of Mass Spectrometry

SN - 1387-3806

ER -