Proton transfer reaction mass spectrometry and the unambiguous real-time detection of 2,4,6 trinitrotoluene

Philipp Sulzer, Fredrik Petersson, Bishu Agarwal, Kurt H. Becker, Simone Jürschik, Tilmann D. Märk, David Perry, Peter Watts, Chris A. Mayhew

Research output: Contribution to journalArticle

Abstract

Fears of terrorist attacks have led to the development of various technologies for the real-time detection of explosives, but all suffer from potential ambiguities in the assignment of threat agents. Using proton transfer reaction mass spectrometry (PTR-MS), an unusual bias dependence in the detection sensitivity of 2,4,6 trinitrotoluene (TNT) on the reduced electric field (E/N) has been observed. For protonated TNT, rather than decreasing signal intensity with increasing E/N, which is the more usual sensitivity pattern observed in PTR-MS studies, an anomalous behavior is first observed, whereby the signal intensity initially rises with increasing E/N. We relate this to unexpected ion-molecule chemistry based upon comparisons of measurements taken with related nitroaromatic compounds (1,3,5 trinitrobenzene, 1,3 dinitrobenzene, and 2,4 dinitrotoluene) and electronic structure calculations. This dependence provides an easily measurable signature that can be used to provide a rapid highly selective analytical procedure to minimize false positives for the detection of TNT. This has major implications for Homeland Security and, in addition, has the potential of making instrumentation cost-effective for use in security areas. This study shows that an understanding of fundamental ion-molecule chemistry occurring in low-pressure drift tubes is needed to exploit selectivity and sensitivity for analytical purposes.

Original languageEnglish (US)
Pages (from-to)4161-4166
Number of pages6
JournalAnalytical Chemistry
Volume84
Issue number9
DOIs
StatePublished - May 1 2012

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Trinitrotoluene
Proton transfer
Mass spectrometry
2,4-dinitrotoluene
Ions
Molecules
National security
Electronic structure
Electric fields
Costs

ASJC Scopus subject areas

  • Analytical Chemistry

Cite this

Sulzer, P., Petersson, F., Agarwal, B., Becker, K. H., Jürschik, S., Märk, T. D., ... Mayhew, C. A. (2012). Proton transfer reaction mass spectrometry and the unambiguous real-time detection of 2,4,6 trinitrotoluene. Analytical Chemistry, 84(9), 4161-4166. https://doi.org/10.1021/ac3004456

Proton transfer reaction mass spectrometry and the unambiguous real-time detection of 2,4,6 trinitrotoluene. / Sulzer, Philipp; Petersson, Fredrik; Agarwal, Bishu; Becker, Kurt H.; Jürschik, Simone; Märk, Tilmann D.; Perry, David; Watts, Peter; Mayhew, Chris A.

In: Analytical Chemistry, Vol. 84, No. 9, 01.05.2012, p. 4161-4166.

Research output: Contribution to journalArticle

Sulzer, P, Petersson, F, Agarwal, B, Becker, KH, Jürschik, S, Märk, TD, Perry, D, Watts, P & Mayhew, CA 2012, 'Proton transfer reaction mass spectrometry and the unambiguous real-time detection of 2,4,6 trinitrotoluene', Analytical Chemistry, vol. 84, no. 9, pp. 4161-4166. https://doi.org/10.1021/ac3004456
Sulzer, Philipp ; Petersson, Fredrik ; Agarwal, Bishu ; Becker, Kurt H. ; Jürschik, Simone ; Märk, Tilmann D. ; Perry, David ; Watts, Peter ; Mayhew, Chris A. / Proton transfer reaction mass spectrometry and the unambiguous real-time detection of 2,4,6 trinitrotoluene. In: Analytical Chemistry. 2012 ; Vol. 84, No. 9. pp. 4161-4166.
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