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 ma

SUBMITTER: Benigni P 

PROVIDER: S-EPMC4626016 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature