Presentation Profile
Advanced Data Visualization: The Many Dimensions of Petroleomics using High-Resolution Gas Chromatography and Time-of-Flight Mass Spectrometry
Currently Scheduled: 1/19/2018 - 9:20 AM - 9:40 AM
Room: Room 371 D
Main Author
Christina Kelly - LECO Corporation
- Joseph E Binkley - LECO Corporation
- Lorne - LECO Corporation
- Jonathan D. Byer - Byer Precision Machining
Abstract:
Petroleum products are often complex mixtures that require significant time spent on data processing to make sense of, whether classifying hydrocarbon classes or determining the distribution of compounds with different functional groups. Just collecting the data may take one software, with processing it taking another, and then bringing that information into a visually pleasing plot or diagram that makes sense from at a holistic point of view taking yet another different software package, all making it difficult to link the conclusions that characterize a sample back to original analytical data. With advances in ChromaTOF-HRT software, multi-dimensional chromatographic samples with high-resolution, accurate-mass spectra collected with either electron ionization (EI) or chemical ionization (CI) can be easily viewed with chromatograms, mass spectra, Kendrick mass defect plots, van Krevelen plots, and more all within one program. The ability to select a mass defect series based on C#, calculate probable formulas, and then elucidate structure by correlating back to the structured two-dimensional chromatogram with deconvoluted spectral comparison to commercially available libraries allows for quicker and more powerful assignment of peaks. Characterization of complex samples becomes simple, and visualizing the differences between samples can be done with side-by-side comparisons of commonly used plots, coded to highlight specific heteroatomic species of interest containing sulfur, nitrogen, or oxygen.
