Forensic signatures of a chemical weapon precursor DMPADC for determination of a synthetic route

Xiaogang Lu; Zixuan Zhang; Haibo Liu; Hui Tang; Runli Gao; Chengxin Pei; Hongmei Wang; Junhua Xiao

doi:10.1016/j.talanta.2021.122476

Forensic signatures of a chemical weapon precursor DMPADC for determination of a synthetic route

Talanta. 2021 Sep 1:232:122476. doi: 10.1016/j.talanta.2021.122476. Epub 2021 Apr 29.

Authors

Xiaogang Lu¹, Zixuan Zhang¹, Haibo Liu¹, Hui Tang¹, Runli Gao¹, Chengxin Pei¹, Hongmei Wang², Junhua Xiao³

Affiliations

¹ State Key Laboratory of NBC Protection for Civilian, Beijing, 102205, PR China.
² State Key Laboratory of NBC Protection for Civilian, Beijing, 102205, PR China. Electronic address: wanghongmei@dicp.ac.cn.
³ State Key Laboratory of NBC Protection for Civilian, Beijing, 102205, PR China. Electronic address: xiao.junhua@pku.edu.cn.

PMID: 34074444
DOI: 10.1016/j.talanta.2021.122476

Abstract

Chemical forensics has been widely recognized as an important tool to investigate alleged use of chemical weapons and/or to identify the illicit production of chemical warfare agents. This paper describes the use of gas chromatography and mass spectrometry (GC-MS) to determine chemical attribution signatures (CAS) N,N-dimethylphosphoramidic dichloride (DMPADC), a key precursor of tabun, for tracking the production of tabun. Synthetic samples were identified and classified by using GC-MS and chemometrics. Analysis samples (n = 27) were collected from three synthetic DMPADC routes; 20 potential CAS were identified, and the structures of five CAS were assigned. Principal component analysis (PCA) was performed to summarize the distribution trend of the samples and to check for the presence of outliers. A Partial least squares discriminant analysis (PLSDA) model was established to discriminate and classify the synthetic samples. The proposed model in this paper has high predictive ability, and the test set samples can be correctly categorized.

Keywords: Chemical attribution signatures; Chemical forensics; Chemometrics; N,N-dimethylphosphoramidic dichloride; Tabun.