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Identification of Isobars and Isomers in Cigarette Sidestream Smoke in Real Time by Synchrotron Radiation Photoionization Mass Spectrometry and Multiple Linear Regression
Analytical Chemistry ( IF 6.7 ) Pub Date : 2021-04-02 , DOI: 10.1021/acs.analchem.0c04781 Yonghua Hu 1 , Chengyuan Liu 2 , Yingbo Xu 1 , Jiuzhong Yang 2 , Yang Pan 2
Analytical Chemistry ( IF 6.7 ) Pub Date : 2021-04-02 , DOI: 10.1021/acs.analchem.0c04781 Yonghua Hu 1 , Chengyuan Liu 2 , Yingbo Xu 1 , Jiuzhong Yang 2 , Yang Pan 2
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Direct analysis of chemical components in fresh cigarette smoke in real time is a challenging task. In this work, by using a novel continuous cigarette-pushing and smoke-introducing setup combined with synchrotron radiation photoionization mass spectrometry (SR-PIMS), the photoionization mass spectra of fresh gaseous cigarette sidestream smoke (SSS) from the combustion of solid tobacco could be recorded in real time, and the photoionization efficiency (PIE) curves of each mass peak could be obtained for the first time. Hence, lots of well-known chemical components and even isomers could be identified by their discriminated onsets or PIE curve simulation. Moreover, diimine, 2H-azirine, and sulfur monoxide, which have never been reported in cigarette smoke, were observed in cigarette SSS, and even two intermediates, ethenol and propen-2-ol, anticipated to exist were actually observed and distinguished. To increase the qualification accuracy, a new simulation method based on multiple linear regression (MLR) was developed and applied for the PIE curve simulation, where qualification mistakes caused by subjective judgements could be eliminated as far as possible.
中文翻译：
同步辐射光离子化质谱和多元线性回归实时鉴别卷烟侧流烟气中的同量异构体
实时直接分析新鲜卷烟烟雾中的化学成分是一项艰巨的任务。在这项工作中，通过使用新颖的连续推烟和引烟装置与同步加速器辐射光电离质谱法（SR-PIMS）相结合，来自固体烟草燃烧的新鲜气态卷烟侧流烟尘（SSS）的光电离质谱可以通过实时记录，可以首次获得每个质量峰的光电离效率（PIE）曲线。因此，可以通过区分的起病或PIE曲线模拟来鉴定许多众所周知的化学成分，甚至异构体。此外，二亚胺2 H在卷烟SSS中没有观察到在香烟烟雾中从未报道过的-叠氮基和一氧化硫，甚至可以观察到并区分出预期存在的两种中间体，即乙醇和丙-2-醇。为了提高资格鉴定的准确性，开发了一种基于多元线性回归（MLR）的模拟方法，并将其应用于PIE曲线模拟，可以最大程度地消除由主观判断引起的资格鉴定错误。
更新日期：2021-04-13
中文翻译：
同步辐射光离子化质谱和多元线性回归实时鉴别卷烟侧流烟气中的同量异构体
实时直接分析新鲜卷烟烟雾中的化学成分是一项艰巨的任务。在这项工作中，通过使用新颖的连续推烟和引烟装置与同步加速器辐射光电离质谱法（SR-PIMS）相结合，来自固体烟草燃烧的新鲜气态卷烟侧流烟尘（SSS）的光电离质谱可以通过实时记录，可以首次获得每个质量峰的光电离效率（PIE）曲线。因此，可以通过区分的起病或PIE曲线模拟来鉴定许多众所周知的化学成分，甚至异构体。此外，二亚胺2 H在卷烟SSS中没有观察到在香烟烟雾中从未报道过的-叠氮基和一氧化硫，甚至可以观察到并区分出预期存在的两种中间体，即乙醇和丙-2-醇。为了提高资格鉴定的准确性，开发了一种基于多元线性回归（MLR）的模拟方法，并将其应用于PIE曲线模拟，可以最大程度地消除由主观判断引起的资格鉴定错误。
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