ICR Applications

These include biological, environmental and petrochemical applications as well as instrumentation development.

Biological

The biological applications group provides service operations for sample analysis that requires ultrahigh resolution and high mass accuracy of FT-ICR. Biological applications are in the area of biomolecular analysis, hydrogen-deuterium exchange and top-down proteomics, which can be combined with online liquid chromatography.

Related Publications

Protected Amine Labels: A Versatile Molecular Scaffold for Multiplexed Nominal Mass and Sub-Da Isotopologue Quantitative Proteomic Reagents
J. Am. Soc. Mass Spectr., 25 (4), 636-650 (2014) Read online 

Relative stability of peptide sequence ions generated by tandem mass spectrometry
Journal of the American Society for Mass Spectrometry (2012), 23, (4), 644-654. Read online 

Nano-LC FTICR Tandem Mass Spectrometry for Top-Down Proteomics: Routine Baseline Unit Mass Resolution of Whole Cell Lysate Proteins up to 72 kDa
Analytical Chemistry (2012), 84 (5), 2111-2117 Read online 

Identification of phosphorylated human peptides by accurate mass measurement alone
International Journal of Mass Spectrometry (2011), 308, (2-3), 357-361. Read online 

Unit Mass Baseline Resolution for an Intact 148 kDa Therapeutic Monoclonal Antibody by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
Analytical Chemistry (2011), 83, (22), 8391-8395. Read online 

Valence Parity to Distinguish c′ and z• Ions from Electron Capture Dissociation/Electron Transfer Dissociation of Peptides: Effects of Isomers, Isobars, and Proteolysis Specificity
Analytical Chemistry (2011), 83, (20), 8024-8028. Read online 

Periodic Sequence Distribution of Product Ion Abundances in Electron Capture Dissociation of Amphipathic Peptides and Proteins
Journal of the American Society for Mass Spectrometry (2009), 20, (6), 1182-1192. Read online 

Electron Capture Dissociation Implementation Progress in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
Journal of the American Society for Mass Spectrometry (2008), 19, (6), 762-771. Read online 

Ion Activation in Electron Capture Dissociation To Distinguish between N-Terminal and C-Terminal Product Ions
Analytical Chemistry (2007), 79, (20), 7596-7602.

Charge Location Directs Electron Capture Dissociation of Peptide Dications
Journal of the American Society for Mass Spectrometry (2006), 17, (12), 1704-1711. Read online 

Probing Protein Ligand Interactions by Automated Hydrogen/Deuterium Exchange Mass Spectrometry
Analytical Chemistry (2006), 78, (4), 1005-1014. Read online 

Environmental

Traditional tools for routine environmental analysis and forensic chemistry of petroleum have relied almost exclusively on gas chromatography−mass spectrometry (GC-MS), although many compounds in crude oil (and its transformation products) are not chromatographically separated or amenable to GC-MS due to volatility. To enhance current and future studies on the fate, transport, and fingerprinting of oil spills release from anthropogenic or natural release, we apply ultrahigh resolution Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry to identify compositional changes at the molecular level between native and weathered crude oil samples and reveal enrichment in polar compounds inaccessible by GC-based characterization. The outlined approach provides unprecedented detail with the potential to enhance insight into the environmental fate of spilled oil, improved toxicology, molecular modeling of biotic/abiotic weathering, and comprehensive molecular characterization for petroleum derived releases.

Citation: Expansion of the analytical window for oil spill characterization by ultrahigh resolution mass spectrometry: Beyond gas chromatography, Environ. Sci. Technol., 47 (13), 7530-7539 (2013)

Related Publications

Molecular Evidence of Heavy-Oil Weathering Following the M/V Cosco Busan Spill: Insights from Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
Environ. Sci. Technol., 48 (7), 3760-3767 (2014) Read online 

Unprecedented Ultrahigh Resolution FT-ICR Mass Spectrometry and Parts-Per-Billion Mass Accuracy Enable Direct Characterization of Nickel and Vanadyl Porphyrins in Petroleum from Natural Seeps
Energy & Fuels, 28 (4), 2454-2464 (2014) Read online 

Targeted Petroleomics: Analytical Investigation of Macondo Well Oil Oxidation Products from Pensacola Beach
Energy & Fuels, 28 (6), 4043-4050 (2014) Read online 

Oil Spill Source Identification by Principal Component Analysis of Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectra
Anal. Chem., 85 (19), 9064-9069 (2013) Read online 

Evaluation of the extraction method and characterization of water-soluble organics from produced water by Fourier transform ion cyclotron resonance mass spectrometry
Anal. Chem., 27, (4) 1846-1855 (2013) Read online 

Expansion of the analytical window for oil spill characterization by ultrahigh resolution mass spectrometry: Beyond gas chromatography
Environ. Sci. Technol., 47 (13), 7530-7539 (2013) Read online 

Petrochemical

Ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry has recently revealed that petroleum crude oil contains heteroatom-containing (N,O,S) organic components having more than 20,000 distinct elemental compositions (CcHhNnOoSs). It is therefore now possible to contemplate the ultimate characterization of all of the chemical constituents of petroleum, along with their interactions and reactivity, a concept we denote as “petroleomics”. Such knowledge has already proved capable of distinguishing petroleum and its distillates according to their geochemical origin and maturity, distillation cut, extraction method, catalytic processing, etc. The key features that have opened up this new field have been (a) ultrahigh-resolution FT-ICR mass analysis, specifically, the capability to resolve species differing in elemental composition by C3 vs SH4 (i.e., 0.0034 Da); (b) higher magnetic field to cover the whole mass range at once; (c) dynamic range extension by external mass filtering; and (d) plots of Kendrick mass defect vs nominal Kendrick mass as a means for sorting different compound “classes” (i.e., numbers of N, O, and S atoms), “types” (rings plusdouble bonds), and alkylation ((-CH2)n) distributions, thereby extending to >900 Da the upper limit for unique assignment of elemental composition based on accurate mass measurement. The same methods are also being applied successfully to analysis of humic and fulvic acids, coals, and other complex natural mixtures, often without prior or on-line chromatographic separation.

Citation: Petroleomics: The Next Grand Challenge for Chemical Analysis, Acc. Chem. Res., 2004, 37, 53-59

Related Publications

Petroleomics: Mass Spectrometry Returns to its Roots
Analytical Chemistry, 77 (1), 20-27 (2005)

Petroleum Analysis
Analytical Chemistry, 83, 1616-1623 (2011)

Heavy Petroleum Composition 5: The Compositional and Structural Continuum of Petroleum Revealed
Energy & Fuels, 27, 1268-1276 (2013) Read online 

Heavy Petroleum Composition. 4. Asphaltene Compositional Space
Energy & Fuels, 27, 1257-1267 (2013) Read online 

Heavy Petroleum Composition. 3. Asphaltene Aggregation
Energy & Fuels, 27 (3), 1246-1256 (2013) Read online 

Heavy Petroleum Composition 2. Progression of the Boduszynski Model to the Limit of Distillation by Ultrahigh Resolution FT-ICR Mass Spectrometry
Energy & Fuels, 24, 2939-2946 (2010) Read online 

Heavy Petroleum Composition 1. Exhaustive Compositional Analysis of Athabasca Bitumen HVGO Distillates by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: A Definitive Test of the Boduszynski Model
Energy & Fuels, 24, 2929-2938 (2010) Read online 

Joint Industrial Case for Asphaltene Deposition
Energy & Fuels, 27 (4), 1899-1908 (2013) Read online 

Compositional analysis of oil residues by ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry
Energy & Fuels, 27 (4), 2002-2009 (2013) Read online 

Tetramethylammonium hydroxide as a reagent for complex mixture analysis by negative ion electrospray ionization mass spectrometry
Energy & Fuels, 85 (16) 7803-7808 (2013) Read online 

Silver cationization for rapid speciation of sulfur-containing species in crude oils by positive electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry
Energy & Fuels, 28 (1), 447-452 (2014) Read online 

Instrumentation Development

The ICR facility leads the world in instrument and technique development as well as pursuing novel applications of FT-ICR mass spectrometry.

Last modified on 14 October 2014