title: Impurity profiling of trinitrotoluene using vacuum-outlet gas chromatography-mass spectrometry.
abstract: In this work, a reliable and robust vacuum-outlet gas chromatography-mass spectrometry (GC-MS) method is introduced for the identification and quantification of impurities in trinitrotoluene (TNT). Vacuum-outlet GC-MS allows for short analysis times; the analysis of impurities in TNT was performed in 4min. This study shows that impurity profiling of TNT can be used to investigate relations between TNT samples encountered in forensic casework. A wide variety of TNT samples were analyzed with the developed method. Dinitrobenzene, dinitrotoluene, trinitrotoluene and amino-dinitrotoluene isomers were detected at very low levels (<1wt.%) by applying the MS in selected-ion monitoring (SIM) mode. Limits of detection ranged from 6ng/mL for 2,6-dinitrotoluene to 43ng/mL for 4-amino-2,6-dinitrotoluene. Major impurities in TNT were 2,4-dinitrotoluene and 2,3,4-trinitrotoluene. Impurity profiles based on seven compounds showed to be useful to TNT samples from different sources. Statistical analysis of these impurity profiles using likelihood ratios demonstrated the potential to investigate whether two questioned TNT samples encountered in forensic casework are from the same source.
authors.affiliation: University of Amsterdam, van 't Hoff Institute for Molecular Sciences, P.O. Box 94157, 1090 GD Amsterdam, The Netherlands; Netherlands Forensic Institute, P.O. Box 24044, 2490 AA The Hague, The Netherlands; TNO Defense, Security and Safety, P.O. Box 45, 2280 AA Rijswijk, The Netherlands. Electronic address: hannekebrust@gmail.com.
authors.forename: Hanneke
authors.initials: H
authors.lastname: Brust
authors.affiliation: University of Amsterdam, van 't Hoff Institute for Molecular Sciences, P.O. Box 94157, 1090 GD Amsterdam, The Netherlands.
authors.forename: Sander
authors.initials: S
authors.lastname: Willemse
authors.affiliation: University of Amsterdam, van 't Hoff Institute for Molecular Sciences, P.O. Box 94157, 1090 GD Amsterdam, The Netherlands.
authors.forename: Tuoyu
authors.initials: T
authors.lastname: Zeng
authors.affiliation: University of Amsterdam, van 't Hoff Institute for Molecular Sciences, P.O. Box 94157, 1090 GD Amsterdam, The Netherlands; Netherlands Forensic Institute, P.O. Box 24044, 2490 AA The Hague, The Netherlands; CLHC, Amsterdam Center for Forensic Science and Medicine, P.O. Box 94157, 1090 GD Amsterdam, The Netherlands. Electronic address: a.c.vanasten@uva.nl.
authors.forename: Arian
authors.initials: A
authors.lastname: van Asten
authors.affiliation: Netherlands Forensic Institute, P.O. Box 24044, 2490 AA The Hague, The Netherlands.
authors.forename: Mattijs
authors.initials: M
authors.lastname: Koeberg
authors.affiliation: TNO Defense, Security and Safety, P.O. Box 45, 2280 AA Rijswijk, The Netherlands; Delft University of Technology, P.O. Box 5, 2600 AA Delft, The Netherlands.
authors.forename: Antoine
authors.initials: A
authors.lastname: van der Heijden
authors.affiliation: Netherlands Forensic Institute, P.O. Box 24044, 2490 AA The Hague, The Netherlands.
authors.forename: Annabel
authors.initials: A
authors.lastname: Bolck
authors.affiliation: University of Amsterdam, van 't Hoff Institute for Molecular Sciences, P.O. Box 94157, 1090 GD Amsterdam, The Netherlands.
authors.forename: Peter
authors.initials: P
authors.lastname: Schoenmakers
mesh_terms: D000814:Aniline Compounds / Q000302:isolation & purification; D004136:Dinitrobenzenes / Q000302:isolation & purification; D008401:Gas Chromatography-Mass Spectrometry / Q000295:instrumentation / Q000379:methods*; D016013:Likelihood Functions; D014303:Trinitrotoluene / Q000032:analysis*; D014618:Vacuum
chemical_list: D000814:Aniline Compounds; D004136:Dinitrobenzenes; D014303:Trinitrotoluene; C035207:4-amino-2,6-dinitrotoluene; C016403:2,4-dinitrotoluene; C023514:2,6-dinitrotoluene
keywords: Explosives; Forensic science; Impurity profiling; TNT; Trinitrotoluene; Vacuum-outlet GC–MS