Data Processing Workflow to Identify Structurally Related Compounds in Petroleum Substances Using Ion Mobility Spectrometry-Mass Spectrometry
| Autor: | Ivan Rusyn, Alexandra C Cordova, Thomas J. McDonald, Alina T. Roman-Hubers, Noor A. Aly, Weihsueh A. Chiu, Erin S. Baker, Fred A. Wright, Dillon T Lloyd |
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| Rok vydání: | 2021 |
| Předmět: |
Chromatography
Kendrick mass Ion-mobility spectrometry General Chemical Engineering Energy Engineering and Power Technology Mass spectrometry Article Characterization (materials science) Homologous series chemistry.chemical_compound Fuel Technology Workflow Ion-mobility spectrometry–mass spectrometry chemistry Gasoline |
| Zdroj: | Energy Fuels |
| ISSN: | 0887-0624 |
| Popis: | Ion mobility spectrometry coupled with mass spectrometry (IMS-MS) is a post-ionization separation technique that can be used for rapid multidimensional analyses of complex samples. IMS-MS offers untargeted analysis, including ion-specific conformational data derived as collisional cross section (CCS) values. Here, we combine nitrogen gas drift tube CCS ((DT)CCS(N2)) and Kendrick mass defect (KMD) analyses based on CH2 and H functional units to enable compositional analyses of petroleum substances. First, polycyclic aromatic compound standards were analyzed by IMS-MS to demonstrate how CCS assists the identification of isomeric species in homologous series. Next, we used case studies of a gasoline standard previously characterized for paraffin, isoparaffin, aromatic, naphthene, and olefinic (PIANO) compounds, and a crude oil sample to demonstrate the application of the KMD analyses and CCS filtering. Finally, we propose a workflow that enables confident molecular formula assignment to the IMS-MS-derived features in petroleum samples. Collectively, this work demonstrates how rapid untargeted IMS-MS analysis and the proposed data processing workflow can be used to provide confident compositional characterization of hydrocarbon-containing substances. |
| Databáze: | OpenAIRE |
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