3D GRAPHICAL ANALYSIS OF ULTRAHIGH-RESOLUTION FT-ICR MASS SPECTROMETRY DATA:COMPOSITIONAL COMPARISON OF A CRUDE OILAND ASSOCLATED PRODUCTION DEPOSIT

摘要

The high resolution and mass accuracy afforded by Fourier Transform Ion Cyclotron Resonance (FT-ICR) mass spectrometry make it uniquely suited for the analysis of complex mixtures. However, the amount of compositional data generated (500 - 50,000 components per sample per ionization mode in petroleum applications) poses a unique challenge for data visualization. Here, we employ traditional 2D Double Bond Equivalents (DBE or number of rings plus double bonds) vs. carbon number isoabundance-contoured plots to visualize class-specific compositional data for species identified by atmospheric pressure photoionization Fourier transform ion cyclotron resonance mass spectrometry.