title: Facility monitoring of chemical warfare agent simulants in air using an automated, field-deployable, miniature mass spectrometer.
abstract: Vapors of four chemical warfare agent (CWA) stimulants, 2-chloroethyl ethyl sulfide (CEES), diethyl malonate (DEM), dimethyl methylphosphonate (DMMP), and methyl salicylate (MeS), were detected, identified, and quantitated using a fully automated, field-deployable, miniature mass spectrometer. Samples were ionized using a glow discharge electron ionization (GDEI) source, and ions were mass analyzed with a cylindrical ion trap (CIT) mass analyzer. A dual-tube thermal desorption system was used to trap compounds on 50:50 Tenax TA/Carboxen 569 sorbent before their thermal release. The sample concentrations ranged from low parts per billion [ppb] to two parts per million [ppm]. Limits of detection (LODs) ranged from 0.26 to 5.0 ppb. Receiver operating characteristic (ROC) curves are presented for each analyte. A sample of CEES at low ppb concentration was combined separately with two interferents, bleach (saturated vapor) and diesel fuel exhaust (1%), as a way to explore the capability of detecting the simulant in an environmental matrix. Also investigated was a mixture of the four CWA simulants (at concentrations in air ranging from 270 to 380 ppb). Tandem mass (MS/MS) spectral data were used to identify and quantify the individual components.
authors.affiliation: Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, IN 47907, USA.
authors.forename: Jonell N
authors.initials: JN
authors.lastname: Smith
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Noll
authors.forename: R Graham
authors.initials: RG
authors.lastname: Cooks
mesh_terms: D000388:Air / Q000032:analysis*; D002619:Chemical Warfare Agents / Q000032:analysis* / Q000302:isolation & purification; D008314:Malonates / Q000032:analysis / Q000302:isolation & purification; D008904:Miniaturization; D008956:Models, Chemical; D009151:Mustard Gas / Q000031:analogs & derivatives / Q000032:analysis / Q000302:isolation & purification; D009943:Organophosphorus Compounds / Q000032:analysis / Q000302:isolation & purification; D012372:ROC Curve; D012459:Salicylates / Q000032:analysis / Q000302:isolation & purification; D012680:Sensitivity and Specificity; D053719:Tandem Mass Spectrometry / Q000295:instrumentation* / Q000379:methods*
chemical_list: D002619:Chemical Warfare Agents; D008314:Malonates; D009943:Organophosphorus Compounds; D012459:Salicylates; C031116:dimethyl methylphosphonate; C498810:diethyl malonate; C031278:2-chloroethyl ethyl sulfide; C033069:methyl salicylate; D009151:Mustard Gas