Towards unsupervised polyaromatic hydrocarbons structural assignment from SA-TIMS-FTMS data.
Towards unsupervised polyaromatic hydrocarbons structural assignment from SA-TIMS-FTMS data.
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DOI：
10.1007/s12127-015-0175-y
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发表时间：
2015-10
期刊：
影响因子：
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通讯作者：
Fernandez-Lima F
中科院分区：
文献类型：
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作者：
Benigni P;Marin R;Fernandez-Lima F
随着高分辨率离子迁移率分析仪的出现及其与超高分辨率质谱仪的耦合，需要进一步发展一种理论工作流程，能够将实验精确的质量和迁移率测量与三维候选结构相关联。在目前的工作中，描述了基于精确质量测量、迁移率测量、计算机2D-3D结构生成和理论迁移率计算的无监督三维结构分配的一般工作流程。特别是，该工作流程的潜力将用于使用选择的积累捕获离子迁移谱法（SA-TIMS）耦合傅立叶变换回旋共振质谱法（FT-ICR MS）分析煤焦油SRM 1597a中的多芳烃。所提出的工作流可以适应不同的IMS场景，可以利用不同的碰撞截面计算器，并有可能包括MSn和IMSn测量，以实现更快、更准确的三维结构分配。
With the advent of high resolution ion mobility analyzers and their coupling to ultrahigh resolution mass spectrometers, there is a need to further develop a theoretical workflow capable of correlating experimental accurate mass and mobility measurements with tridimensional candidate structures. In the present work, a general workflow is described for unsupervised tridimensional structural assignment based on accurate mass measurements, mobility measurements, in silico 2D-3D structure generation, and theoretical mobility calculations. In particular, the potential of this workflow will be shown for the analysis of polyaromatic hydrocarbons from Coal Tar SRM 1597a using selected accumulation - trapped ion mobility spectrometry (SA-TIMS) coupled to Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS). The proposed workflow can be adapted to different IMS scenarios, can utilize different collisional cross-section calculators and has the potential to include MSn and IMSn measurements for faster and more accurate tridimensional structural assignment.