Reading the molecular fine print: Ultrahigh resolution mass spectrometry and the environmental impact of the Athabasca oil sands industry

概述：加拿大阿尔伯塔的油砂工业是一种替代石油来源，使加拿大成为美国石油的主要供应国。油砂材料由粘土、砂、水和沥青组成，其中沥青可以使用碱性热水提取工艺提取。生产一桶石油需要大约三桶水，但由于联邦法规，这些水，即油砂工艺影响水（OSPW），不能排放回环境中。因此，OSPW被储存在巨大的尾矿池中，目前估计约有1万亿升水。大量的尾矿池沃茨含有已知对水生环境有毒的物质。例如，最近的研究表明，广泛的经典环烷酸是主要的有毒物质，沿着的还有重金属和盐类。因此，未来释放OSPW对水生环境的人为影响日益受到关注。迫切需要改进用于表征油砂环烷酸以用于环境监测的方法，特别是关于理解高度复杂的环境样品的化学性质。目前尚未确定OSPW有机部分在水生环境中的归宿和迁移方面的综合特性。超高分辨率质谱法，特别是傅里叶变换离子回旋共振（FTICR）质谱法（MS），在环境样品的分子表征中发挥了关键作用，导致复杂的数据集，随后作为“配置文件”或“指纹”的有机成分在OSPW。拟议中的工作将首次利用专有软件工具的进步，在沃里克大学开发，以改善和扩大的主要有毒成分的分子表征OSPW，包括提供更深入的了解异构体structures.Methodology：这项研究将指纹油砂处理沃茨收集阿萨巴斯卡油砂地区，沿着与地下水覆盖未开发的页岩气和致密的石油储层在加拿大。需要更好地了解环境过程对分子谱的影响，因为它可以用于建立油砂组分的环境命运模型。为了解决这个问题，油砂成分通过土壤的运输及其随后的微生物降解将在实验室进行实验研究。所得样品将使用高分辨质谱进行表征;环烷酸混合物质谱中通常观察到的最小质量差异之一为3.4 mDa，这是由富含Ox和SOx同量异位素的复杂混合物引起的。该项目还将完善质谱数据的解释和比较，以更好地表征水生环境中的环烷酸。

Overview:The oil sands industry in Alberta, Canada, represents an alternative source of petroleum which has positioned Canada as the leading supplier of oil to the USA. The oil sands material consist of clay, sand, water, and bitumen, where the bitumen can be extracted using an alkaline hot water extractions process. Approximately three barrels of water are needed to produce one barrel of oil but this water, oil sands process affected water (OSPW), cannot be discharged back into the environment, due to federal regulations. As a result, the OSPW is stored in vast tailings ponds, currently estimated to hold approximately 1 trillion litres of water. The vast amounts of tailings pond waters contain substances that are known to be toxic to aquatic environments. For example, recent studies have implicated a wide range of classical naphthenic acids as principal toxicants, along with heavy metals and salts. The anthropogenic impact of future release of OSPW upon the aquatic environment is thus of increasing concern. There is a strong need for improved methodologies for characterization of the oil sands naphthenic acids for environmental monitoring, particularly with respect to understanding the chemistry of highly complex environmental samples. The comprehensive characterization of the organic fraction of OSPW with regards to fate and transport in aquatic environments is not yet established. Ultrahigh resolution mass spectrometry, particularly Fourier transform ion cyclotron resonance (FTICR) mass spectrometry (MS), has played a key role in the molecular characterization of environmental samples, leading to complex data sets which subsequently serve as "profiles" or "fingerprints" of the organic components in OSPW. The proposed work will, for the first time, utilize advances in proprietary software tools, developed at the University of Warwick, to improve and expand the molecular characterization of principal toxic components in OSPW, including providing greater insight into isomeric structures.Methodology:This study will fingerprint oil sands processed waters collected from the Athabasca oil sands region, along with groundwater overlying undeveloped shale gas and tight oil reservoirs in Canada. A better understanding of the influence of environmental processes upon the molecular profiles is required, as it can be used to build a model of the environmental fate of oil sands components. In order to address this, the transport of oil sands components through soil and their subsequent microbial degradation will be experimentally investigated in the laboratory. The resulting samples will be characterized using ultrahigh resolution mass spectrometry; one of the smallest mass differences commonly observed in the mass spectra of naphthenic acid mixtures is 3.4 mDa, resulting from the complex mixture rich in Ox and SOx isobars. The project will also refine the interpretation and comparison of MS data to better characterize naphthenic acids in aquatic environments.