Benigni Paolo, Marin Rebecca, Fernandez-Lima Francisco
Department of Chemistry and Biochemistry, Florida International University, Miami, FL, USA.
Int J Ion Mobil Spectrom. 2015 Oct;18(3):151-157. doi: 10.1007/s12127-015-0175-y. Epub 2015 Jun 3.
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 MS and IMS measurements for faster and more accurate tridimensional structural assignment.
随着高分辨率离子淌度分析仪的出现及其与超高分辨率质谱仪的联用，有必要进一步开发一种理论工作流程，该流程能够将实验精确质量和淌度测量结果与三维候选结构相关联。在本工作中，描述了一种基于精确质量测量、淌度测量、计算机二维到三维结构生成以及理论淌度计算的无监督三维结构归属通用工作流程。特别地，将展示该工作流程在使用与傅里叶变换离子回旋共振质谱（FT-ICR MS）联用的选定积累-捕获离子淌度光谱法（SA-TIMS）分析煤焦油标准参考物质1597a中的多环芳烃方面的潜力。所提出的工作流程可适用于不同的离子淌度光谱（IMS）场景，可使用不同的碰撞截面计算器，并且有可能纳入质谱（MS）和离子淌度光谱（IMS）测量，以实现更快、更准确的三维结构归属。
