TOTAL Refining and Chemicals, TRTG Gonfreville l'Orcher, Rogerville, France.
Normandie Université, INSA Rouen, UNIROUEN, CNRS, COBRA, 76000, Rouen, France.
J Am Soc Mass Spectrom. 2017 Nov;28(11):2476-2482. doi: 10.1007/s13361-017-1749-1. Epub 2017 Jul 18.
Ion mobility coupled with mass spectrometry was proven to be an efficient way to characterize complex mixtures such as petroleum samples. However, the identification of isomeric species is difficult owing to the molecular complexity of petroleum and no availability of standard molecules. This paper proposes a new simple indicator to estimate the isomeric content of highly complex mixtures. This indicator is based on the full width at half maximum (FWHM) of the extracted ion mobility peak measured in millisecond or square angstrom that is corrected for instrumental factors such as ion diffusion. This value can be easily obtained without precisely identifying the number of isomeric species under the ion mobility peaks. Considering the Boduszynski model, the ion mobility profile for a particular elemental composition is expected to be a continuum of various isomeric species. The drift time-dependent fragmentation profile was studied and confirmed this hypothesis, a continuous evolution of the fragmentation profile showing that the larger alkyl chain species were detected at higher drift time values. This new indicator was proven to be a fast and efficient method to compare vacuum gas oils for which no difference was found using other analytical techniques. Graphical Abstract ᅟ.
离子淌度与质谱联用被证明是一种有效的方法，可以分析复杂混合物，如石油样品。然而，由于石油的分子复杂性和标准分子的缺乏，对同分异构体的鉴定仍然具有挑战性。本文提出了一种新的简单指标，用于估计高度复杂混合物的同分异构体含量。该指标基于在毫秒或平方埃米测量的提取离子淌度峰的半峰全宽（FWHM），并针对仪器因素（如离子扩散）进行了校正。该值可以在不精确识别离子淌度峰下同分异构体数量的情况下轻松获得。考虑到 Boduszynski 模型，特定元素组成的离子淌度谱预计将是各种同分异构体的连续谱。对随漂移时间变化的碎片化分布进行了研究，并证实了这一假设，碎片化分布的连续演化表明，较大的烷基链物种在较高的漂移时间值下被检测到。该新指标已被证明是一种快速有效的方法，用于比较真空瓦斯油，而使用其他分析技术则无法发现其差异。
