A route determination strategy through non-targeted screening of chemical attribution signatures was developed to identify tabun samples from three different synthetic routes. The CAS profiles of tabun samples were obtained by comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometer (GC×GC-TOFMS). The structures of 109 CAS were identified by NIST library and mass spectrometry fragment analysis. A few identified compounds could be traced to impurities in precursor compounds used in tabun synthesis. Based on the gas chromatography/mass spectrometry peak data of the selected CAS, partial least squares-discriminant analysis (PLS-DA) was used to extract the chemical attribution signatures of the characteristic compounds. The trained PLS-DA model performed well, with the lowest specificity and sensitivity values of 1.000 and 0.882, respectively. The performance of the PLS-DA model was further verified by unknown sample test set. The model demonstrated its ability to differentiate all the unknown tabun samples. The stability of chemical attribution signatures from different time periods was also investigated, and was further evaluated.
A fluorescent BODIPY probe (SO-BOD) conjugated with a 2-salicylaldoxime group via an ethynyl spacer was designed and synthesized for highly sensitive and selective detection of DCNP (a simulant of Tabun). The probe exhibited significant fluorescent quenching in the presence of Et 3 N, and 30-fold fluorescence enhancement was achieved in the presence of DCNP. Integration of experimental and computational methods well illustrated that these fluorescence variations were attributed to the intramolecular photo-induced electron transfer (PET) process. Except for the low limit of detection (34 nM) to DCNP, SO-BOD also showed a rapid response (t 1/2 = 175 s) and high selectivity. Furthermore, naked-eye detection of DCNP was carried out in both the liquid and vapor phases by test strips immobilized with the probe.
危险品化学品经营许可证（带存储）