Synthesis route attribution of sulphur mustard was performed using two different analytical strategies. Sulphur mustard was previously synthesized using 11 different synthetic routes. In multi-step routes, the final chlorination step is the reaction that leaves most traces from the production (starting material or by-products). Hence the last sulphur mustard producing reaction step is the easiest to attribute. Reactions further up the synthesis path produces precursors of the warfare agent but also has the potential of leaving traces of their production method. However these traces are more difficult to analyze. Samples from the different routes were analysed using a targeted and a non-targeted analytical strategy and the performance of the different analytical approaches were compared. The targeted approach (using GCMS) required extensive screening work in order to detect and characterize a set of chemical attribution markers to be included in a target library. The screening is critical since potential chemical attribution signatures present at levels close to the detection limit may be omitted. In the non-targeted approach, using GC-HRMS, no pre-selection or discrimination of data occurs. Data from the two approaches were processed statistically by Orthogonal Projections to Latent Structures Discriminant Analysis(OPLS-DA) and the prediction power was compared.

Comparison of targeted and non-targeted approaches in source attribution of sulphur mustard

256th National Meeting (2018)

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