自动化质谱图解卷积和鉴定系统用于鉴定含痕量杂原子的石油馏分（英文）

Simple identification approach for trace heteroatom-containing compounds in petroleum fraction by Automated Mass Spectral Deconvolution and Identification System

Here we present a simple yet effective gas chromatography-mass spectrometry (GC-MS) identification approach for the detection of heteroatom-containing compounds (HACCs) in petroleum fractions. The MS/AMDIS (Automated Mass Spectral Deconvolution and Identification System) program was used to identify parts per million (ppm) HACC concentrations in petroleum fractions in place of traditional techniques (extraction and standard injection). Polycyclic aromatic sulfur heterocycles (S-PAHs) were used as model compounds to confirm the validity of the AMDIS identifiers, which were compared with extracted results using the off-line X-calibur software. AMDIS was able to identify ppm concentrations of S-PAHs in oil condensate. There was good agreement between experimental and AMDIS identification results for S-PAHs in oil condensate. AMDIS was also used to detect nitrogen-containing compounds (NCCs) and alkylphenols in oil condensate. Our results confirmed the presence of 2-methylbenzothiazole, carbazole, and 2,4-ditertbutyl phenol. In a crude oil sample, AMDIS identification of m/z=191 biomarkers was consistent with empirical results. Therefore, AMDIS can help to reduce the number of experimental steps in identification protocols.