The complex chemical composition of crude oils presents many challenges for rapid chemical characterization in the case of a spill. A number of approaches are currently used to “fingerprint” petroleum‐derived samples. Gas chromatography coupled with mass spectrometry (GC‐MS) is the most common, albeit not very rapid, technique; however, with GC‐MS alone, it is difficult to resolve the complex substances in crude oils. The present study examined the potential application of ion mobility spectrometry–mass spectrometry (IMS‐MS) coupled with chem‐informatic analyses as an alternative high‐throughput method for the chemical characterization of crude oils. We analyzed 19 crude oil samples from on‐ and offshore locations in the Gulf of Mexico region in the United States using both GC‐MS (biomarkers, gasoline range hydrocarbons, and n‐alkanes) and IMS‐MS (untargeted analysis). Hierarchical clustering, principal component analysis, and nearest neighbor–based classification were used to examine sample similarity and geographical groupings. We found that direct‐injection IMS‐MS performed either equally or better than GC‐MS in the classification of the origins of crude oils. In addition, IMS‐MS greatly increased the sample analysis throughput (minutes vs hours per sample). Finally, a tabletop science‐to‐practice exercise, utilizing both the GC‐MS and IMS‐MS data, was conducted with emergency response experts from regulatory agencies and the oil industry. This activity showed that the stakeholders found the IMS‐MS data to be highly informative for rapid chemical fingerprinting of complex substances in general and specifically advantageous for accurate and confident source‐grouping of crude oils. Collectively, the present study shows the utility of IMS‐MS as a technique for rapid fingerprinting of complex samples and demonstrates its advantages over traditional GC‐MS‐based analyses when used for decision‐making in emergency situations. Environ Toxicol Chem 2021;40:1034–1049. © 2020 SETAC

中文翻译：

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溢油快速识别分析技术对比分析

原油的复杂化学成分对在泄漏情况下的快速化学表征提出了许多挑战。目前有多种方法用于“指纹”石油衍生样品。气相色谱与质谱联用 (GC-MS) 是最常见的技术，尽管速度不是很快。然而，单独使用 GC-MS 难以解析原油中的复杂物质。本研究考察了离子迁移谱-质谱 (IMS-MS) 结合化学信息学分析作为原油化学表征的替代高通量方法的潜在应用。我们使用 GC-MS（生物标志物、汽油系列碳氢化合物、和正烷烃）和 IMS-MS（非靶向分析）。使用分层聚类、主成分分析和基于最近邻的分类来检查样本相似性和地理分组。我们发现直接注射 IMS-MS 在原油来源分类方面的表现与 GC-MS 相同或更好。此外，IMS-MS 大大提高了样品分析通量（每个样品的分钟数与小时数）。最后，来自监管机构和石油行业的应急响应专家利用 GC-MS 和 IMS-MS 数据进行了桌面科学到实践练习。这项活动表明，利益相关者发现 IMS-MS 数据对于复杂物质的快速化学指纹识别具有高度信息性，特别有利于准确可靠地对原油进行来源分组。总的来说，本研究显示了 IMS-MS 作为一种复杂样品快速指纹识别技术的实用性，并证明了其在紧急情况下的决策中优于传统的基于 GC-MS 的分析。环境毒理学化学2021；40：1034-1049。© 2020 SETAC