title: Towards unsupervised polyaromatic hydrocarbons structural assignment from SA-TIMS-FTMS data.
abstract: 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 MSnand IMSnmeasurements for faster and more accurate tridimensional structural assignment.
authors.affiliation: Department of Chemistry and Biochemistry, Florida International University, Miami, FL, USA.
authors.forename: Paolo
authors.initials: P
authors.lastname: Benigni
authors.affiliation: Department of Chemistry and Biochemistry, Florida International University, Miami, FL, USA.
authors.forename: Rebecca
authors.initials: R
authors.lastname: Marin
authors.affiliation: Department of Chemistry and Biochemistry, Florida International University, Miami, FL, USA.
authors.forename: Francisco
authors.initials: F
authors.lastname: Fernandez-Lima
keywords: Candidate structure generation; Collision cross section calculation; In silico IMS-MS assignment; Ion mobility spectrometry; SA-TIMS-FTMS