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\n \n 2021\n \n \n (1)\n \n \n

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\n \n\n \n \n \n \n \n Comprehensive analysis of multiple asphaltene fractions combining statistical analyses and novel visualization tools.\n \n \n \n\n\n \n Thomas, M.; Jones, H.; Palacio Lozano, D.; Gavard, R.; Carney, S.; and Barrow, M.\n\n\n \n\n\n\n Fuel, 291. 2021.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Comprehensive analysis of multiple asphaltene fractions combining statistical analyses and novel visualization tools},\n type = {article},\n year = {2021},\n keywords = {Additive packages,Asphaltenes,Desulfurization,Fourier transform ion cyclotron resonance,Marine HFOs,Mass spectrometry},\n volume = {291},\n id = {1bbd92bc-e2dc-3dcb-853c-f93378cb0d30},\n created = {2021-02-03T23:59:00.000Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2021-02-17T10:17:26.687Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2021 Elsevier Ltd Marine heavy fuel oils (HFOs), derived from and often blended with hydrotreated residual cuts, typically possess high boiling point, viscosity, and molecular complexity, and so are inherently challenging to analyze at the molecular level. Their high asphaltene content is associated with undesirable phenomena including flocculation, deposition, and black paint formation in marine engines. Asphaltene fractions of eight HFOs were selected for analysis by Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) due to their differing behaviour, including responsiveness to additive chemistries designed to stabilise against asphaltene handling issues. A selected mass region was isolated and fragmented using infra-red multiphoton dissociation (IRMPD), and the relative heteroatom content in asphaltene cores and smaller aromatic moieties, and degree of alkylation and aromaticity, of the fragments generated for each sample compared. A more extensive elucidation of the molecular-level differences between the n-alkane insoluble asphaltene fractions is afforded, with key components underlying variation in bulk behaviour identified through statistical approaches. The approach presented allows additive packages to be adjusted to address asphaltene handling issues presented by more challenging samples, and simpler and more ubiquitous formulations may eventually be developed.},\n bibtype = {article},\n author = {Thomas, M.J. and Jones, H.E. and Palacio Lozano, D.C. and Gavard, R. and Carney, S. and Barrow, M.P.},\n doi = {10.1016/j.fuel.2021.120132},\n journal = {Fuel}\n}

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\n \n 2020\n \n \n (4)\n \n \n

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\n \n\n \n \n \n \n \n Electron Capture Dissociation of Trithiocarbonate-Terminated Acrylamide Homo- And Copolymers: A Terminus-Directed Mechanism?.\n \n \n \n\n\n \n Morgan, T.; Kerr, A.; Wootton, C.; Barrow, M.; Bristow, A.; Perrier, S.; and O'connor, P.\n\n\n \n\n\n\n Analytical Chemistry. 2020.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Electron Capture Dissociation of Trithiocarbonate-Terminated Acrylamide Homo- And Copolymers: A Terminus-Directed Mechanism?},\n type = {article},\n year = {2020},\n id = {67c2811a-1ff3-3afa-9564-6f53ed8224e5},\n created = {2020-10-12T23:59:00.000Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2020-10-15T04:08:16.774Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Copyright © 2020 American Chemical Society. The structure and sequence elucidation of complex homo- and copolymers is key for further understanding polymers, polymer synthesis, and polymer interactions in biological processes. In this contribution, poly(dimethylacrylamide) homo- and dimethylacrylamide/4-acryloylmorpholine block copolymers were synthesized and analyzed by electron capture dissociation (ECD) and Fourier transform ion cyclotron resonance (FT-ICR) tandem mass spectrometry. Double-resonance experiments were carried out, providing a better understanding of the fragmentation process. A novel radical dissociation process is presented, and electron capture caused a specific cleavage at the terminal butyl-trithiocarbonate group, which initiated a free radical dissociation process.},\n bibtype = {article},\n author = {Morgan, T.E. and Kerr, A. and Wootton, C.A. and Barrow, M.P. and Bristow, A.W.T. and Perrier, S. and O'connor, P.B.},\n doi = {10.1021/acs.analchem.0c01224},\n journal = {Analytical Chemistry}\n}

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\n \n\n \n \n \n \n \n Advantages of Two-Dimensional Electron-Induced Dissociation and Infrared Multiphoton Dissociation Mass Spectrometry for the Analysis of Agrochemicals.\n \n \n \n\n\n \n Marzullo, B.; Morgan, T.; Wootton, C.; Perry, S.; Saeed, M.; Barrow, M.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 92(17). 2020.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Advantages of Two-Dimensional Electron-Induced Dissociation and Infrared Multiphoton Dissociation Mass Spectrometry for the Analysis of Agrochemicals},\n type = {article},\n year = {2020},\n volume = {92},\n id = {44ac2ed6-ee5b-302f-b0ba-54032084e1c0},\n created = {2020-10-22T23:59:00.000Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2020-10-23T05:17:56.826Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Copyright © 2020 American Chemical Society. Analysis of agrochemicals in an environmental matrix is challenging because these samples contain multiple agrochemicals, their metabolites, degradation products, and endogenous compounds. The analysis of such complex samples is achieved using chromatographic separation techniques coupled to mass spectrometry. Herein, we demonstrate a two-dimensional mass spectrometry (2DMS) technique on a 12 T Fourier transform ion cyclotron resonance mass spectrometer that can analyze a mixture of agrochemicals without using chromatography or quadrupole isolation in a single experiment. The resulting 2DMS contour plot contains abundant tandem MS information for each component in the sample and correlates product ions to their corresponding precursor ions. Two different fragmentation methods are employed, infrared multiphoton dissociation (IRMPD) and electron-induced dissociation (EID), with 2DMS to analyze the mixture of singly charged agrochemicals. The product ions of one of the agrochemicals, pirimiphos-methyl, present in the sample was used to internally calibrate the entire 2DMS spectrum, achieving sub part per million (ppm) to part per billion (ppb) mass accuracies for all species analyzed. The work described in this study will show the advantages of the 2DMS approach, by grouping species with common fragments/core structure and mutual functional groups, using precursor lines and neutral loss lines. In addition, the rich spectral information obtained from IRMPD and EID 2DMS contour plots can accurately identify and characterize agrochemicals.},\n bibtype = {article},\n author = {Marzullo, B.P. and Morgan, T.E. and Wootton, C.A. and Perry, S.J. and Saeed, M. and Barrow, M.P. and O'Connor, P.B.},\n doi = {10.1021/acs.analchem.0c01585},\n journal = {Analytical Chemistry},\n number = {17}\n}

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\n \n\n \n \n \n \n \n Characterization of bio-crude components derived from pyrolysis of soft wood and its esterified product by ultrahigh resolution mass spectrometry and spectroscopic techniques.\n \n \n \n\n\n \n Palacio Lozano, D.; Ramírez, C.; Sarmiento Chaparro, J.; Thomas, M.; Gavard, R.; Jones, H.; Cabanzo Hernández, R.; Mejia-Ospino, E.; and Barrow, M.\n\n\n \n\n\n\n Fuel, 259. 2020.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Characterization of bio-crude components derived from pyrolysis of soft wood and its esterified product by ultrahigh resolution mass spectrometry and spectroscopic techniques},\n type = {article},\n year = {2020},\n keywords = {Bio-oils,Esterification,Pyrolysis,Spectroscopy,Ultrahigh resolution mass spectrometry},\n volume = {259},\n id = {356f05a4-fdad-3082-abcf-68828deeb7ec},\n created = {2019-10-10T23:59:00.000Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2021-01-13T02:33:54.492Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2019 Elsevier Ltd In this work, a detailed analysis of a bio-oil obtained by pyrolysis of softwoods and its esterified product is described. Information of the type of chemical function groups were obtained by 13C and 1H nuclear magnetic resonance (NMR) and Fourier transform infrared spectroscopy (FT-IR) and compositional analysis was obtained by Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS). The results obtained indicate that aliphatic hydrogen and carbon atoms are found in higher abundance, compared with aromatic hydrogen-carbon frameworks. Furthermore, a decrease in oxygen functional groups was observed after esterification. According to the FTICR MS results, the samples contain highly oxygenated species corresponding to compound classes Ox, NOx and BOx, with a high predominance of Ox species. After esterification, the compositions shifted towards lower oxygen-content, lower number of rings and double bonds, and longer alkyl chains as a consequence of the water removal via the condensation reaction.},\n bibtype = {article},\n author = {Palacio Lozano, D.C. and Ramírez, C.X. and Sarmiento Chaparro, J.A. and Thomas, M.J. and Gavard, R. and Jones, H.E. and Cabanzo Hernández, R. and Mejia-Ospino, E. and Barrow, M.P.},\n doi = {10.1016/j.fuel.2019.116085},\n journal = {Fuel}\n}

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\n \n\n \n \n \n \n \n Determination of the Aggregate Binding Site of Amyloid Protofibrils Using Electron Capture Dissociation Tandem Mass Spectrometry.\n \n \n \n\n\n \n Lam, Y.; Wootton, C.; Hands-Portman, I.; Wei, J.; Chiu, C.; Romero-Canelon, I.; Lermyte, F.; Barrow, M.; and O'Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 31(2). 2020.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Determination of the Aggregate Binding Site of Amyloid Protofibrils Using Electron Capture Dissociation Tandem Mass Spectrometry},\n type = {article},\n year = {2020},\n keywords = {aggregation,amyloid protofibrils,electron capture dissociation tandem mass spectrom},\n volume = {31},\n id = {49eceda3-620a-3f14-a7c5-8c65414c6a38},\n created = {2020-02-14T23:59:00.000Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2021-03-07T06:58:13.601Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {true},\n abstract = {Amyloid fibril formation is a hallmark in a range of human diseases. Analysis of the molecular details of amyloid aggregation, however, is limited by the difficulties in solubilizing, separating, and identifying the aggregated biomolecules. Additional labeling or protein modification is required in many current analytical techniques in order to provide molecular details of amyloid protein aggregation, but these modifications may result in protein structure disruption. Herein, ultrahigh resolution mass spectrometry (MS) with electron capture dissociation tandem MS (ECD MS/MS) has been applied to monitor the formation of early oligomers of human islet amyloid polypeptide (hIAPP), which aggregate rapidly in the pancreas of type II diabetes (T2D) patients. ECD MS/MS results show the aggregation region of the early oligomers is at the Ser-28/Ser-29 residue of a hIAPP unit and at the Asn-35 residue of another hIAPP unit near the C-terminus in the gas phase. These data contribute to the understanding of the binding site between hIAPP units which may help for specific target region therapeutic development in the future. Furthermore, MS has also been applied to quantify the amount of soluble amyloid protein remaining in the incubated solutions, which can be used to estimate the aggregation rate of amyloid protein during incubation (28 days). These data are further correlated with the results obtained using fluorescence spectroscopy and transmission electron microscopy (TEM) to generate a general overview of amyloid protein aggregation. The methods demonstrated in this article not only explore the aggregation site of hIAPP down to an amino acid residue level, but are also applicable to many amyloid protein aggregation studies.},\n bibtype = {article},\n author = {Lam, Y.P.Y. and Wootton, C.A. and Hands-Portman, I. and Wei, J. and Chiu, C.K.C. and Romero-Canelon, I. and Lermyte, F. and Barrow, M.P. and O'Connor, P.B.},\n doi = {10.1021/jasms.9b00053},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {2}\n}

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\n \n 2019\n \n \n (13)\n \n \n

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\n \n\n \n \n \n \n \n Petroleomic depth profiling of Staten Island salt marsh soil: 2ω detection FTICR MS offers a new solution for the analysis of environmental contaminants.\n \n \n \n\n\n \n Thomas, M.; Collinge, E.; Witt, M.; Palacio Lozano, D.; Vane, C.; Moss-Hayes, V.; and Barrow, M.\n\n\n \n\n\n\n Science of the Total Environment, 662. 2019.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Petroleomic depth profiling of Staten Island salt marsh soil: 2ω detection FTICR MS offers a new solution for the analysis of environmental contaminants},\n type = {article},\n year = {2019},\n keywords = {Environmental monitoring,Fourier transform ion cyclotron resonance,Mass spectrometry,Oil spill,Soil contamination},\n volume = {662},\n id = {604ae6d9-f537-359c-9207-2f27ff94e91a},\n created = {2019-02-14T18:15:55.477Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.477Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2019 Elsevier B.V. Staten Island is located in one of the most densely populated regions of the US: the New York/New Jersey Estuary. Marine and industrial oil spills are commonplace in the area, causing the waterways and adjacent marshes to become polluted with a range of petroleum-related contaminants. Using Rock-Eval pyrolysis, the hydrocarbon impact on a salt marsh was assessed at regular intervals down to 90 cm, with several key sampling depths of interest identified for further analysis. Ultrahigh resolution data are obtained by direct infusion (DI) atmospheric pressure photoionization (APPI) on a 12 T solariX Fourier transform ion cyclotron resonance mass spectrometer (FTICR MS) allowing trends in the compositional profile with depth to be observed, such as changes in the relative hydrocarbon intensity and the relative contributions from oxygen- and sulfur-containing groups. These trends may correlate with the timing of major oil spills and leaks of petroleum and other industrial chemicals into the waterways. The use of gas chromatography (GC) coupled to a 7 T solariX 2XR FTICR MS equipped with an atmospheric pressure chemical ionization (APCI) ion source offers retention time resolved and extensive compositional information for the complex environmental samples complementary to that obtained by DI-APPI. The compositional profile observed using GC-APCI FTICR MS includes contributions from phosphorous-containing groups, which may be indicative of contamination from other anthropogenic sources.},\n bibtype = {article},\n author = {Thomas, M.J. and Collinge, E. and Witt, M. and Palacio Lozano, D.C. and Vane, C.H. and Moss-Hayes, V. and Barrow, M.P.},\n doi = {10.1016/j.scitotenv.2019.01.228},\n journal = {Science of the Total Environment}\n}

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\n \n\n \n \n \n \n \n \n Characterization of oil sands naphthenic acids by negative-ion electrospray ionization mass spectrometry: Influence of acidic versus basic transfer solvent.\n \n \n \n \n\n\n \n Peru, K., M.; Thomas, M., J.; Lozano, D., C., P.; McMartin, D., W.; Headley, J., V.; and Barrow, M., P.\n\n\n \n\n\n\n Chemosphere. 5 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Characterization$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Characterization of oil sands naphthenic acids by negative-ion electrospray ionization mass spectrometry: Influence of acidic versus basic transfer solvent},\n type = {article},\n year = {2019},\n websites = {https://doi.org/10.1016/j.chemosphere.2019.01.162},\n month = {5},\n id = {4a125f69-9157-38d5-8320-7a830723bec6},\n created = {2019-09-27T00:17:37.969Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:37.969Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Peru, Kerry M and Thomas, Mary J and Lozano, Diana Catalina Palacio and McMartin, Dena W and Headley, John V and Barrow, Mark P},\n doi = {10.1016/j.chemosphere.2019.01.162},\n journal = {Chemosphere}\n}

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\n \n\n \n \n \n \n \n \n Metal Ion Binding to the Amyloid β Monomer Studied by Native Top-Down FTICR Mass Spectrometry.\n \n \n \n \n\n\n \n Lermyte, F.; Everett, J.; Lam, Y., P., Y.; Wootton, C., A.; Brooks, J.; Barrow, M., P.; Telling, N., D.; Sadler, P., J.; O’Connor, P., B.; and Collingwood, J., F.\n\n\n \n\n\n\n Journal of The American Society for Mass Spectrometry. 7 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Metal$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Metal Ion Binding to the Amyloid β Monomer Studied by Native Top-Down FTICR Mass Spectrometry},\n type = {article},\n year = {2019},\n websites = {https://doi.org/10.1007/s13361-019-02283-7},\n month = {7},\n day = {26},\n id = {bbaddfa1-64cf-3afa-a5a8-07236153caf3},\n created = {2019-09-27T00:17:37.971Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:37.971Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Lermyte, Frederik and Everett, James and Lam, Yuko P Y and Wootton, Christopher A and Brooks, Jake and Barrow, Mark P and Telling, Neil D and Sadler, Peter J and O’Connor, Peter B and Collingwood, Joanna F},\n doi = {10.1007/s13361-019-02283-7},\n journal = {Journal of The American Society for Mass Spectrometry}\n}

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\n \n\n \n \n \n \n \n \n Characterization of oil sands naphthenic acids by negative-ion electrospray ionization mass spectrometry: Influence of acidic versus basic transfer solvent.\n \n \n \n \n\n\n \n Peru, K., M.; Thomas, M., J.; Palacio Lozano, D., C.; McMartin, D., W.; Headley, J., V.; and Barrow, M., P.\n\n\n \n\n\n\n Chemosphere. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Characterization$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Characterization of oil sands naphthenic acids by negative-ion electrospray ionization mass spectrometry: Influence of acidic versus basic transfer solvent},\n type = {article},\n year = {2019},\n websites = {http://www.scopus.com/inward/record.url?eid=2-s2.0-85061528173&partnerID=MN8TOARS},\n id = {c9872834-7677-3e67-b516-81aa620afb67},\n created = {2019-09-27T00:17:38.017Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.017Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Peru, K M and Thomas, M J and Palacio Lozano, D C and McMartin, D W and Headley, J V and Barrow, M P},\n doi = {10.1016/j.chemosphere.2019.01.162},\n journal = {Chemosphere}\n}

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\n \n\n \n \n \n \n \n \n Data mining and visualisation: general discussion.\n \n \n \n \n\n\n \n Afonso, C.; Barrow, M., P.; Davies, A.; Delsuc, M.; Ebbels, T.; Fernandez-Lima, F.; Gauchotte-Lindsay, C.; Giusti, P.; Goodacre, R.; Hertkorn, N.; Jansen, J., J.; Jones, D.; Kew, W.; Kuhn, S.; Guennec, A., L.; Lubben, A.; Parkinson, J.; Paša-Tolić, L.; Rogers, S.; Rudd, T., R.; Schoenmakers, P., J.; Sidebottom, P.; Summerfield, S.; Tinnevelt, G., H.; Trifirò, G.; Trygg, J.; and Hooft, J., J., J., v., d.\n\n\n \n\n\n\n Faraday Discussions. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Data$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Data mining and visualisation: general discussion},\n type = {article},\n year = {2019},\n websites = {https://doi.org/10.1039/C9FD90044F},\n id = {a02753a6-249d-35ef-9268-b421267e059b},\n created = {2019-09-27T00:17:38.025Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.025Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Afonso, Carlos and Barrow, Mark P and Davies, Antony N. and Delsuc, Marc-André and Ebbels, Timothy and Fernandez-Lima, Francisco and Gauchotte-Lindsay, Caroline and Giusti, Pierre and Goodacre, Royston and Hertkorn, Norbert and Jansen, Jeroen J and Jones, Donald and Kew, William and Kuhn, Stefan and Guennec, Adrien Le and Lubben, Anneke and Parkinson, John and Paša-Tolić, Ljiljana and Rogers, Simon and Rudd, Timothy R and Schoenmakers, Peter J and Sidebottom, Philip and Summerfield, Stephen and Tinnevelt, Gerjen H and Trifirò, Gianluca and Trygg, Johan and Hooft, Justin J J van der},\n doi = {10.1039/C9FD90044F},\n journal = {Faraday Discussions}\n}

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\n \n\n \n \n \n \n \n \n Dealing with complexity: general discussion.\n \n \n \n \n\n\n \n Afonso, C.; Barrow, M., P.; Bell, N., G., A.; Davies, A.; Duca, D.; Focsa, C.; Gauchotte-Lindsay, C.; Giusti, P.; Godfrey, R.; Goodacre, R.; Hawkes, J., A.; Hertkorn, N.; Jansen, J., J.; Jones, D.; Kew, W.; Guennec, A., L.; Lubben, A.; Paša-Tolić, L.; Rodgers, R., P.; Rüger, C., P.; Schmitt-Kopplin, P.; Schoenmakers, P., J.; Sciarrone, D.; Summerfield, S.; Uhrín, D.; and Zelst, F., H., M., v.\n\n\n \n\n\n\n Faraday Discussions. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Dealing$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Dealing with complexity: general discussion},\n type = {article},\n year = {2019},\n websites = {https://doi.org/10.1039/C9FD90055A},\n id = {cee2f7e5-1839-3a50-aae2-c250dfc9d2ba},\n created = {2019-09-27T00:17:38.081Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.081Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Afonso, Carlos and Barrow, Mark P and Bell, Nicholle G A and Davies, Antony N. and Duca, Dumitru and Focsa, Cristian and Gauchotte-Lindsay, Caroline and Giusti, Pierre and Godfrey, Ruth and Goodacre, Royston and Hawkes, Jeffrey A and Hertkorn, Norbert and Jansen, Jeroen J and Jones, Donald and Kew, William and Guennec, Adrien Le and Lubben, Anneke and Paša-Tolić, Ljiljana and Rodgers, Ryan P and Rüger, Christopher P and Schmitt-Kopplin, Philippe and Schoenmakers, Peter J and Sciarrone, Danilo and Summerfield, Stephen and Uhrín, Dušan and Zelst, Fleur H M van},\n doi = {10.1039/C9FD90055A},\n journal = {Faraday Discussions}\n}

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\n \n\n \n \n \n \n \n \n Metal Ion Binding to the Amyloid β Monomer Studied by Native Top-Down FTICR Mass Spectrometry.\n \n \n \n \n\n\n \n Lermyte, F.; Everett, J.; Lam, Y., P., Y.; Wootton, C., A.; Brooks, J.; Barrow, M., P.; Telling, N., D.; Sadler, P., J.; O’Connor, P., B.; and Collingwood, J., F.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Metal$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Metal Ion Binding to the Amyloid β Monomer Studied by Native Top-Down FTICR Mass Spectrometry},\n type = {article},\n year = {2019},\n websites = {http://www.scopus.com/inward/record.url?eid=2-s2.0-85069670839&partnerID=MN8TOARS},\n id = {e54c33e8-efa6-354f-b726-2c5d476e60cc},\n created = {2019-09-27T00:17:38.083Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.083Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Lermyte, F and Everett, J and Lam, Y P Y and Wootton, C A and Brooks, J and Barrow, M P and Telling, N D and Sadler, P J and O’Connor, P B and Collingwood, J F},\n doi = {10.1007/s13361-019-02283-7},\n journal = {Journal of the American Society for Mass Spectrometry}\n}

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\n \n\n \n \n \n \n \n \n Dealing with complexity: General discussion.\n \n \n \n \n\n\n \n Afonso, C.; Barrow, M., P.; Bell, N., G., A.; Davies, A., N.; Duca, D.; Focsa, C.; Gauchotte-Lindsay, C.; Giusti, P.; Godfrey, R.; Goodacre, R.; Hawkes, J., A.; Hertkorn, N.; Jansen, J., J.; Jones, D.; Kew, W.; Le Guennec, A.; Lubben, A.; Paša-Tolić, L.; Rodgers, R., P.; Rüger, C., P.; Schmitt-Kopplin, P.; Schoenmakers, P., J.; Sciarrone, D.; Summerfield, S.; Uhrín, D.; and Van Zelst, F., H., M.\n\n\n \n\n\n\n Faraday Discussions. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Dealing$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Dealing with complexity: General discussion},\n type = {article},\n year = {2019},\n websites = {http://www.scopus.com/inward/record.url?eid=2-s2.0-85071080734&partnerID=MN8TOARS},\n id = {141c65c1-8c61-394d-a15d-44563ed52243},\n created = {2019-09-27T00:17:38.136Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.136Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Afonso, C and Barrow, M P and Bell, N G A and Davies, A N and Duca, D and Focsa, C and Gauchotte-Lindsay, C and Giusti, P and Godfrey, R and Goodacre, R and Hawkes, J A and Hertkorn, N and Jansen, J J and Jones, D and Kew, W and Le Guennec, A and Lubben, A and Paša-Tolić, L and Rodgers, R P and Rüger, C P and Schmitt-Kopplin, P and Schoenmakers, P J and Sciarrone, D and Summerfield, S and Uhrín, D and Van Zelst, F H M},\n doi = {10.1039/C9FD90055A},\n journal = {Faraday Discussions}\n}

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\n \n\n \n \n \n \n \n \n Data mining and visualisation: General discussion.\n \n \n \n \n\n\n \n Afonso, C.; Barrow, M., P.; Davies, A., N.; Delsuc, M.; Ebbels, T.; Fernandez-Lima, F.; Gauchotte-Lindsay, C.; Giusti, P.; Goodacre, R.; Hertkorn, N.; Jansen, J., J.; Jones, D.; Kew, W.; Kuhn, S.; Le Guennec, A.; Lubben, A.; Parkinson, J.; Paša-Tolić, L.; Rogers, S.; Rudd, T., R.; Schoenmakers, P., J.; Sidebottom, P.; Summerfield, S.; Tinnevelt, G., H.; Trifirò, G.; Trygg, J.; and Van Der Hooft, J., J., J.\n\n\n \n\n\n\n Faraday Discussions. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Data$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Data mining and visualisation: General discussion},\n type = {article},\n year = {2019},\n websites = {http://www.scopus.com/inward/record.url?eid=2-s2.0-85071119011&partnerID=MN8TOARS},\n id = {ef4a483a-f41a-3709-92bf-1832412aafad},\n created = {2019-09-27T00:17:38.138Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.138Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Afonso, C and Barrow, M P and Davies, A N and Delsuc, M.-A. and Ebbels, T and Fernandez-Lima, F and Gauchotte-Lindsay, C and Giusti, P and Goodacre, R and Hertkorn, N and Jansen, J J and Jones, D and Kew, W and Kuhn, S and Le Guennec, A and Lubben, A and Parkinson, J and Paša-Tolić, L and Rogers, S and Rudd, T R and Schoenmakers, P J and Sidebottom, P and Summerfield, S and Tinnevelt, G H and Trifirò, G and Trygg, J and Van Der Hooft, J J J},\n doi = {10.1039/C9FD90044F},\n journal = {Faraday Discussions}\n}

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\n \n\n \n \n \n \n \n \n Structural analysis of peptides modified with organo-iridium complexes, opportunities from multi-mode fragmentation.\n \n \n \n \n\n\n \n Wootton, C., A.; Millett, A., J.; Lopez-Clavijo, A., F.; Chiu, C., K., C.; Barrow, M., P.; Clarkson, G., J.; Sadler, P., J.; and O'Connor, P., B.\n\n\n \n\n\n\n The Analyst. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Structural$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Structural analysis of peptides modified with organo-iridium complexes, opportunities from multi-mode fragmentation},\n type = {article},\n year = {2019},\n websites = {https://doi.org/10.1039/C8AN02094A},\n id = {70d8483c-0ae7-3d8f-8ed2-821a2e5fca2f},\n created = {2019-09-27T00:17:38.182Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.182Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Wootton, Christopher A and Millett, Adam J and Lopez-Clavijo, Andrea F and Chiu, Cookson K C and Barrow, Mark P and Clarkson, Guy J and Sadler, Peter J and O'Connor, Peter B},\n doi = {10.1039/C8AN02094A},\n journal = {The Analyst}\n}

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\n \n\n \n \n \n \n \n \n Pushing the analytical limits: new insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power.\n \n \n \n \n\n\n \n Lozano, D., C., P.; Gavard, R.; Arenas-Diaz, J., P.; Thomas, M., J.; Stranz, D., D.; Mejía-Ospino, E.; Guzman, A.; Spencer, S., E., F.; Rossell, D.; and Barrow, M., P.\n\n\n \n\n\n\n Chemical Science. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Pushing$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Pushing the analytical limits: new insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power},\n type = {article},\n year = {2019},\n websites = {https://doi.org/10.1039/C9SC02903F},\n id = {06c57dd9-c276-38f7-992a-654cf4c060d5},\n created = {2019-09-27T00:17:38.188Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.188Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Lozano, Diana Catalina Palacio and Gavard, Remy and Arenas-Diaz, Juan P and Thomas, Mary J and Stranz, David D and Mejía-Ospino, Enrique and Guzman, Alexander and Spencer, Simon E F and Rossell, David and Barrow, Mark P},\n doi = {10.1039/C9SC02903F},\n journal = {Chemical Science}\n}

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\n \n\n \n \n \n \n \n \n Structural analysis of peptides modified with organo-iridium complexes, opportunities from multi-mode fragmentation.\n \n \n \n \n\n\n \n Wootton, C., A.; Millett, A., J.; Lopez-Clavijo, A., F.; Chiu, C., K., C.; Barrow, M., P.; Clarkson, G., J.; Sadler, P., J.; and O'connor, P., B.\n\n\n \n\n\n\n Analyst. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Structural$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Structural analysis of peptides modified with organo-iridium complexes, opportunities from multi-mode fragmentation},\n type = {article},\n year = {2019},\n websites = {http://www.scopus.com/inward/record.url?eid=2-s2.0-85062091467&partnerID=MN8TOARS},\n id = {d1c03b99-c52b-34b9-8bc1-d748970dcaff},\n created = {2019-09-27T00:17:38.228Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.228Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Wootton, C A and Millett, A J and Lopez-Clavijo, A F and Chiu, C K C and Barrow, M P and Clarkson, G J and Sadler, P J and O'connor, P B},\n doi = {10.1039/c8an02094a},\n journal = {Analyst}\n}

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\n \n\n \n \n \n \n \n \n Pushing the analytical limits: New insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power.\n \n \n \n \n\n\n \n Palacio Lozano, D., C.; Gavard, R.; Arenas-Diaz, J., P.; Thomas, M., J.; Stranz, D., D.; Mejía-Ospino, E.; Guzman, A.; Spencer, S., E., F.; Rossell, D.; and Barrow, M., P.\n\n\n \n\n\n\n Chemical Science. 2019.\n \n\n\n\n
\n\n\n\n \n \n $\"Pushing$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Pushing the analytical limits: New insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power},\n type = {article},\n year = {2019},\n websites = {http://www.scopus.com/inward/record.url?eid=2-s2.0-85069788293&partnerID=MN8TOARS},\n id = {5bfe2191-fd88-3415-bff5-e8f2a68367bd},\n created = {2019-09-27T00:17:38.241Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.241Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Palacio Lozano, D C and Gavard, R and Arenas-Diaz, J P and Thomas, M J and Stranz, D D and Mejía-Ospino, E and Guzman, A and Spencer, S E F and Rossell, D and Barrow, M P},\n doi = {10.1039/c9sc02903f},\n journal = {Chemical Science}\n}

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\n \n 2018\n \n \n (7)\n \n \n

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\n \n\n \n \n \n \n \n Top-Down Deep Sequencing of Ubiquitin Using Two-Dimensional Mass Spectrometry.\n \n \n \n\n\n \n Floris, F.; Chiron, L.; Lynch, A.; Barrow, M.; Delsuc, M.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 90(12). 2018.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Top-Down Deep Sequencing of Ubiquitin Using Two-Dimensional Mass Spectrometry},\n type = {article},\n year = {2018},\n volume = {90},\n id = {f672ae9d-c61c-37dd-97e9-30f1944d835e},\n created = {2019-02-14T18:15:55.332Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.332Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2018 American Chemical Society. Two-dimensional mass spectrometry (2DMS) allows data independent fragmentation of all ions in a sample and correlation of fragment ions to their precursors without isolation prior to fragmentation. Developments in computer capabilities and implementations in Fourier transform ion cyclotron resonance (FTICR) MS over the past decade have allowed the technique to become a useful analytical tool for bottom-up proteomics (BUP) and, more recently, in top-down protein analysis (TDP). In this work, a new method of TDP is developed using 2D FTICR MS, called MS/2D FTICR MS or MS/2DMS. In MS/2DMS, an entire protein is initially fragmented in a hexapole collision cell, e.g., with collisionally activated dissociation (CAD). The primary fragments are then sent to the ICR cell, where 2DMS is performed with infrared multiphoton dissociation (IRMPD) or electron-capture dissociation (ECD). The resulting 2D mass spectra retain information equivalent to a set of TDP MS3 experiments on the selected protein. Up to n - 1 fragmentation steps can be added to the process, as long as an ion of interest can be unambiguously fragmented before the ICR cell, leading to an MSn/2DMS experiment whose output is a 2D mass spectrum retaining information equivalent to MSn. MS/2DMS and MS/MS/2DMS are used in this work for the structural analysis of ubiquitin (Ubi), noting several unique features which aid fragment identification. The use of CAD-MS/IRMPD-2DMS, CAD-MS/ECD-2DMS, and MS2/2DMS using, respectively, in-source dissociation (ISD), CAD, and ECD-2DMS led to 97% cleavage coverage for Ubi.},\n bibtype = {article},\n author = {Floris, F. and Chiron, L. and Lynch, A.M. and Barrow, M.P. and Delsuc, M.-A. and O'Connor, P.B.},\n doi = {10.1021/acs.analchem.8b00500},\n journal = {Analytical Chemistry},\n number = {12}\n}

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\n \n\n \n \n \n \n \n Application of Tandem Two-Dimensional Mass Spectrometry for Top-Down Deep Sequencing of Calmodulin.\n \n \n \n\n\n \n Floris, F.; Chiron, L.; Lynch, A.; Barrow, M.; Delsuc, M.; and O’Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 29(8). 2018.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Application of Tandem Two-Dimensional Mass Spectrometry for Top-Down Deep Sequencing of Calmodulin},\n type = {article},\n year = {2018},\n keywords = {2DMS,FT-ICR MS,Top-down proteomics},\n volume = {29},\n id = {52679c98-71fe-3d70-96c4-c32e7525302c},\n created = {2019-02-14T18:15:55.709Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.709Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2018, The Author(s). Two-dimensional mass spectrometry (2DMS) involves simultaneous acquisition of the fragmentation patterns of all the analytes in a mixture by correlating their precursor and fragment ions by modulating precursor ions systematically through a fragmentation zone. Tandem two-dimensional mass spectrometry (MS/2DMS) unites the ultra-high accuracy of Fourier transform ion cyclotron resonance (FT-ICR) MS/MS and the simultaneous data-independent fragmentation of 2DMS to achieve extensive inter-residue fragmentation of entire proteins. 2DMS was recently developed for top-down proteomics (TDP), and applied to the analysis of calmodulin (CaM), reporting a cleavage coverage of about ~23% using infrared multiphoton dissociation (IRMPD) as fragmentation technique. The goal of this work is to expand the utility of top-down protein analysis using MS/2DMS in order to extend the cleavage coverage in top-down proteomics further into the interior regions of the protein. In this case, using MS/2DMS, the cleavage coverage of CaM increased from ~23% to ~42%.},\n bibtype = {article},\n author = {Floris, F. and Chiron, L. and Lynch, A.M. and Barrow, M.P. and Delsuc, M.-A. and O’Connor, P.B.},\n doi = {10.1007/s13361-018-1978-y},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {8}\n}

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\n \n\n \n \n \n \n \n Sequence-dependent attack on peptides by photoactivated platinum anticancer complexes.\n \n \n \n\n\n \n Wootton, C.; Sanchez-Cano, C.; Lopez-Clavijo, A.; Shaili, E.; Barrow, M.; Sadler, P.; and O'Connor, P.\n\n\n \n\n\n\n Chemical Science, 9(10). 2018.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Sequence-dependent attack on peptides by photoactivated platinum anticancer complexes},\n type = {article},\n year = {2018},\n volume = {9},\n id = {9d21110e-14e1-3b34-8e5f-40acee266803},\n created = {2019-02-14T18:15:55.838Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.838Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© The Royal Society of Chemistry 2018. Octahedral platinum(iv) complexes such as trans,trans,trans-[Pt(N3)2(OH)2(pyridine)2] (1) are stable in the dark, but potently cytotoxic to a range of cancer cells when activated by UVA or visible light, and active in vivo. Photoactivation causes the reduction of the complex and leads to the formation of unusual Pt(ii) lesions on DNA. However, radicals are also generated in the excited state resulting from photoactivation (J. S. Butler, J. A. Woods, N. J. Farrer, M. E. Newton and P. J. Sadler, J. Am. Chem. Soc., 2012, 134, 16508-16511). Here we show that once photoactivated, 1 also can interact with peptides, and therefore proteins are potential targets of this candidate drug. High resolution FT-ICR MS studies show that reactions of 1 activated by visible light with two neuropeptides Substance P, RPKPQQFFGLM-NH2 (SubP) and [Lys]3-Bombesin, pEQKLGNQWAVGHLM-NH2 (K3-Bom) give rise to unexpected products, in the form of both oxidised and platinated peptides. Further MS/MS analysis using electron-capture dissociation (ECD) dissociation pathways (enabling retention of the Pt complex during fragmentation), and EPR experiments using the spin-trap DEPMPO, show that the products generated during the photoactivation of 1 depend on the amino acid composition of the peptide. This work reveals the multi-targeting nature of excited state platinum anticancer complexes. Not only can they target DNA, but also peptides (and proteins) by sequence dependent platination and radical mechanisms.},\n bibtype = {article},\n author = {Wootton, C.A. and Sanchez-Cano, C. and Lopez-Clavijo, A.F. and Shaili, E. and Barrow, M.P. and Sadler, P.J. and O'Connor, P.B.},\n doi = {10.1039/c7sc05135b},\n journal = {Chemical Science},\n number = {10}\n}

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\n \n\n \n \n \n \n \n Coupling Electron Capture Dissociation and the Modified Kendrick Mass Defect for Sequencing of a Poly(2-ethyl-2-oxazoline) Polymer.\n \n \n \n\n\n \n Morgan, T.; Ellacott, S.; Wootton, C.; Barrow, M.; Bristow, A.; Perrier, S.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 90(19). 2018.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Coupling Electron Capture Dissociation and the Modified Kendrick Mass Defect for Sequencing of a Poly(2-ethyl-2-oxazoline) Polymer},\n type = {article},\n year = {2018},\n volume = {90},\n id = {545fc926-f075-3c45-a62c-36e68c55bfe1},\n created = {2019-02-14T18:15:55.968Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.968Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2018 American Chemical Society. With increasing focus on the structural elucidation of polymers, advanced tandem mass spectrometry techniques will play a crucial role in the characterization of these compounds. In this contribution, synthesis and analysis of methyl-initiated and xanthate-terminated poly(2-ethyl-2-oxazoline) using Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry (MS) was achieved. Electron capture dissociation (ECD) produced full end group characterization as well as backbone fragmentation including complete sequence coverage of the polymer. A method of fragment ion characterization is also presented with the use of the high-resolution-modified Kendrick mass defect plots as a means of grouping fragments from the same fragmentation pathways together. This type of data processing is applicable to all tandem mass spectrometry techniques for polymer analysis but is made more effective with high mass accuracy methods. ECD FT-ICR MS demonstrates its promising role as a structural characterization technique for polyoxazoline species.},\n bibtype = {article},\n author = {Morgan, T.E. and Ellacott, S.H. and Wootton, C.A. and Barrow, M.P. and Bristow, A.W.T. and Perrier, S. and O'Connor, P.B.},\n doi = {10.1021/acs.analchem.8b03591},\n journal = {Analytical Chemistry},\n number = {19}\n}

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\n \n\n \n \n \n \n \n Does deamidation of islet amyloid polypeptide accelerate amyloid fibril formation?.\n \n \n \n\n\n \n Lam, Y.; Wootton, C.; Hands-Portman, I.; Wei, J.; Chiu, C.; Romero-Canelon, I.; Lermyte, F.; Barrow, M.; and O'Connor, P.\n\n\n \n\n\n\n Chemical Communications, 54(98). 2018.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

\n

@article{\n title = {Does deamidation of islet amyloid polypeptide accelerate amyloid fibril formation?},\n type = {article},\n year = {2018},\n volume = {54},\n id = {90ca2f61-fa57-3e0c-b2d0-794150f89bfe},\n created = {2019-02-14T18:15:56.033Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.033Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© The Royal Society of Chemistry. Mass spectrometry has been applied to determine the deamidation sites and the aggregation region of the deamidated human islet amyloid polypeptide (hIAPP). Mutant hIAPP with iso-aspartic residue mutations at possible deamidation sites showed very different fibril formation behaviour, which correlates with the observed deamidation-induced acceleration of hIAPP aggregation.},\n bibtype = {article},\n author = {Lam, Y.P.Y. and Wootton, C.A. and Hands-Portman, I. and Wei, J. and Chiu, C.K.C. and Romero-Canelon, I. and Lermyte, F. and Barrow, M.P. and O'Connor, P.B.},\n doi = {10.1039/C8CC06675B},\n journal = {Chemical Communications},\n number = {98}\n}

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\n \n\n \n \n \n \n \n Bottom-Up Two-Dimensional Electron-Capture Dissociation Mass Spectrometry of Calmodulin.\n \n \n \n\n\n \n Floris, F.; van Agthoven, M.; Chiron, L.; Wootton, C.; Lam, P.; Barrow, M.; Delsuc, M.; and O’Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 29(1). 2018.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Bottom-Up Two-Dimensional Electron-Capture Dissociation Mass Spectrometry of Calmodulin},\n type = {article},\n year = {2018},\n keywords = {Bottom up proteomics,Electron capture dissociation,Tandem mass spectrometry,Two-dimensional mass spectrometry},\n volume = {29},\n id = {acb9d0e2-b6f6-3cbd-82bf-04d7742fd833},\n created = {2019-02-14T18:15:56.101Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.101Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2017, American Society for Mass Spectrometry. Two-dimensional mass spectrometry (2D MS) is a tandem mass spectrometry technique that allows data-independent fragmentation of all precursors in a mixture without previous isolation, through modulation of the ion cyclotron frequency in the ICR-cell prior to fragmentation. Its power as an analytical technique has been proven particularly for proteomics. Recently, a comparison study between 1D and 2D MS has been performed using infrared multiphoton dissociation (IRMPD) on calmodulin (CaM), highlighting the capabilities of the technique in both top-down (TDP) and bottom-up proteomics (BUP). The goal of this work is to expand this study on CaM using electron-capture dissociation (ECD) 2D MS as a single complementary BUP experiment in order to enhance the cleavage coverage of the protein under analysis. By adding the results of the BUP 2D ECD MS to the 2D IRMPD MS analysis of CaM, the total cleavage coverage increased from ~40% to ~68%. [Figure not available: see fulltext.].},\n bibtype = {article},\n author = {Floris, F. and van Agthoven, M.A. and Chiron, L. and Wootton, C.A. and Lam, P.Y.Y. and Barrow, M.P. and Delsuc, M.-A. and O’Connor, P.B.},\n doi = {10.1007/s13361-017-1812-y},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {1}\n}

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\n \n\n \n \n \n \n \n Can Two-Dimensional IR-ECD Mass Spectrometry Improve Peptide de Novo Sequencing?.\n \n \n \n\n\n \n Van Agthoven, M.; Lynch, A.; Morgan, T.; Wootton, C.; Lam, Y.; Chiron, L.; Barrow, M.; Delsuc, M.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 90(5). 2018.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Can Two-Dimensional IR-ECD Mass Spectrometry Improve Peptide de Novo Sequencing?},\n type = {article},\n year = {2018},\n volume = {90},\n id = {76dd517d-ce95-3133-9349-d35be5cd3bfd},\n created = {2019-02-14T18:15:56.249Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.249Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2018 American Chemical Society. Two-dimensional mass spectrometry (2D MS) correlates precursor and fragment ions without ion isolation in a Fourier transform ion cyclotron resonance mass spectrometer (FTICR MS) for tandem mass spectrometry. Infrared activated electron capture dissociation (IR-ECD), using a hollow cathode configuration, generally yields more information for peptide sequencing in tandem mass spectrometry than ECD (electron capture dissociation) alone. The effects of the fragmentation zone on the 2D mass spectrum are investigated as well as the structural information that can be derived from it. The enhanced structural information gathered from the 2D mass spectrum is discussed in terms of how de novo peptide sequencing can be performed with increased confidence. 2D IR-ECD MS is shown to sequence peptides, to distinguish between leucine and isoleucine residues through the production of w ions as well as between C-terminal (b/c) and N-terminal (y/z) fragments through the use of higher harmonics, and to assign and locate peptide modifications.},\n bibtype = {article},\n author = {Van Agthoven, M.A. and Lynch, A.M. and Morgan, T.E. and Wootton, C.A. and Lam, Y.P.Y. and Chiron, L. and Barrow, M.P. and Delsuc, M.-A. and O'Connor, P.B.},\n doi = {10.1021/acs.analchem.7b05324},\n journal = {Analytical Chemistry},\n number = {5}\n}

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\n \n\n \n \n \n \n \n THEMIS: Batch preprocessing for ultrahigh-resolution mass spectra of complex mixtures.\n \n \n \n\n\n \n Gavard, R.; Rossell, D.; Spencer, S.; and Barrow, M.\n\n\n \n\n\n\n Analytical Chemistry, 89(21). 2017.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {THEMIS: Batch preprocessing for ultrahigh-resolution mass spectra of complex mixtures},\n type = {article},\n year = {2017},\n volume = {89},\n id = {8f2b34f7-f90c-399c-b8dd-51fa83d4a815},\n created = {2019-02-14T18:15:55.027Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.027Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2017 American Chemical Society. Fourier transform ion cyclotron resonance mass spectrometry affords the resolving power to determine an unprecedented number of components in complex mixtures, such as petroleum. The software tools required to also analyze these data struggle to keep pace with advancing instrument capabilities and increasing quantities of data, particularly in terms of combining information efficiently across multiple replicates. Improved confidence in data and the use of replicates is particularly important where strategic decisions will be based upon the analysis. We present a new algorithm named Themis, developed using R, to jointly preprocess replicate measurements of a sample with the aim of improving consistency as a preliminary step to assigning peaks to chemical compositions. The main features of the algorithm are quality control criteria to detect failed runs, ensuring comparable magnitudes across replicates, peak alignment, and the use of an adaptive mixture model-based strategy to help distinguish true peaks from noise. The algorithm outputs a list of peaks reliably observed across replicates and facilitates data handling by preprocessing all replicates in a single step. The processed data produced by our algorithm can subsequently be analyzed by use of relevant specialized software. While Themis has been demonstrated with petroleum as an example of a complex mixture, its basic framework will be useful for complex samples arising from a variety of other applications.},\n bibtype = {article},\n author = {Gavard, R. and Rossell, D. and Spencer, S.E.F. and Barrow, M.P.},\n doi = {10.1021/acs.analchem.7b02345},\n journal = {Analytical Chemistry},\n number = {21}\n}

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\n \n\n \n \n \n \n \n Polymer Analysis in the Second Dimension: Preliminary Studies for the Characterization of Polymers with 2D MS.\n \n \n \n\n\n \n Floris, F.; Vallotto, C.; Chiron, L.; Lynch, A.; Barrow, M.; Delsuc, M.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 89(18). 2017.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Polymer Analysis in the Second Dimension: Preliminary Studies for the Characterization of Polymers with 2D MS},\n type = {article},\n year = {2017},\n volume = {89},\n id = {bf6cabd4-39b3-312f-b02b-30b84834ad97},\n created = {2019-02-14T18:15:55.475Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.475Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2017 American Chemical Society. Two-dimensional Fourier transform ion cyclotron resonance mass spectrometry (2D FTICR MS or 2D MS) allows direct correlation between precursor and fragment ions without isolation prior to fragmentation. The method has been optimized for the analysis of complex mixtures and used so far for the analysis of small molecules and peptides obtained by tryptic digestion of proteins and entire proteins. In this work, a 2D MS method is developed to characterize complex mixtures of polymers using infrared multiphoton decay (IRMPD) and electron capture dissociation (ECD) as fragmentation techniques, and D-α-tocopheryl polyethylene glycol 1000 succinate (TPGS), Polysorbate 80, and poly(methyl methacrylate) (PMMA) as analytes. The use of 2D MS allowed generation of fragment m/z values for all the compounds in the mixture at once and allowed tandem mass spectrometry of species very close in m/z that would have been difficult to isolate with a quadrupole for standard MS/MS. Furthermore, the use of unique features of 2D MS such as the extraction of neutral-loss lines allowed the successful assignment of peaks from low abundant species that would have been more difficult with standard MS/MS. For all the samples, the amount of information obtained with 2D MS was comparable with what obtained with multiple 1D MS/MS experiments targeted on each individual component within each mixture but required a single experiment of about 20-40 min.},\n bibtype = {article},\n author = {Floris, F. and Vallotto, C. and Chiron, L. and Lynch, A.M. and Barrow, M.P. and Delsuc, M.-A. and O'Connor, P.B.},\n doi = {10.1021/acs.analchem.7b02086},\n journal = {Analytical Chemistry},\n number = {18}\n}

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\n \n\n \n \n \n \n \n Automatic assignment of metal-containing peptides in proteomic LC-MS and MS/MS data sets.\n \n \n \n\n\n \n Wootton, C.; Lam, Y.; Willetts, M.; Van Agthoven, M.; Barrow, M.; Sadler, P.; and O'Connor, P.\n\n\n \n\n\n\n Analyst, 142(11). 2017.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Automatic assignment of metal-containing peptides in proteomic LC-MS and MS/MS data sets},\n type = {article},\n year = {2017},\n volume = {142},\n id = {d52b94b7-b8d7-3897-aebb-415f54730c91},\n created = {2019-02-14T18:15:55.651Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.651Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© The Royal Society of Chemistry 2017. Transition metal-containing proteins and enzymes are critical for the maintenance of cellular function and metal-based (metallo)drugs are commonly used for the treatment of many diseases, such as cancer. Detection and characterisation of metallodrug targets is crucial for improving drug-design and therapeutic efficacy. Due to the unique isotopic ratios of many metal species, and the complexity of proteomic samples, standard MS data analysis of these species is unsuitable for accurate assignment. Herein a new method for differentiating metal-containing species within complex LCMS data is presented based upon the Smart Numerical Annotation Procedure (SNAP). SNAP-LC accounts for the change in isotopic envelopes for analytes containing non-standard species, such as metals, and will accurately identify, record, and display the particular spectra within extended LCMS runs that contain target species, and produce accurate lists of matched peaks, greatly assisting the identification and assignment of modified species and tailored to the metals of interest. Analysis of metallated species obtained from tryptic digests of common blood proteins after reactions with three candidate metallodrugs is presented as proof-of-concept examples and demonstrates the effectiveness of SNAP-LC for the fast and accurate elucidation of metallodrug targets.},\n bibtype = {article},\n author = {Wootton, C.A. and Lam, Y.P.Y. and Willetts, M. and Van Agthoven, M.A. and Barrow, M.P. and Sadler, P.J. and O'Connor, P.B.},\n doi = {10.1039/c7an00075h},\n journal = {Analyst},\n number = {11}\n}

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\n \n\n \n \n \n \n \n Comprehensive chemical comparison of fuel composition and aerosol particles emitted from a ship diesel engine by gas chromatography atmospheric pressure chemical ionisation ultra-high resolution mass spectrometry with improved data processing routines.\n \n \n \n\n\n \n Rüger, C.; Schwemer, T.; Sklorz, M.; O’Connor, P.; Barrow, M.; and Zimmermann, R.\n\n\n \n\n\n\n European Journal of Mass Spectrometry, 23(1). 2017.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Comprehensive chemical comparison of fuel composition and aerosol particles emitted from a ship diesel engine by gas chromatography atmospheric pressure chemical ionisation ultra-high resolution mass spectrometry with improved data processing routines},\n type = {article},\n year = {2017},\n keywords = {Fourier transform ion cyclotron resonance mass spe,Particulate matter,atmospheric pressure chemical ionisation,data processing,heavy fuel oil,high resolution,petroleum,ship diesel},\n volume = {23},\n id = {2db517f8-fd75-35b0-bde4-b2f462a67571},\n created = {2019-02-14T18:15:55.768Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.768Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2017, © The Author(s) 2017. The analysis of petrochemical materials and particulate matter originating from combustion sources remains a challenging task for instrumental analytical techniques. A detailed chemical characterisation is essential for addressing health and environmental effects. Sophisticated instrumentation, such as mass spectrometry coupled with chromatographic separation, is capable of a comprehensive characterisation, but needs advanced data processing methods. In this study, we present an improved data processing routine for the mass chromatogram obtained from gas chromatography hyphenated to atmospheric pressure chemical ionisation and ultra high resolution mass spectrometry. The focus of the investigation was the primary combustion aerosol samples, i.e. particulate matter extracts, as well as the corresponding fossil fuels fed to the engine. We demonstrate that utilisation of the entire transient and chromatographic information results in advantages including minimisation of ionisation artefacts and a reliable peak assignment. A comprehensive comparison of the aerosol and the feed fuel was performed by applying intensity weighted average values, compound class distribution and principle component analysis. Certain differences between the aerosol generated with the two feed fuels, diesel fuel and heavy fuel oil, as well as between the aerosol and the feed were revealed. For the aerosol from heavy fuel oil, oxidised species from the CHN and CHS class precursors of the feed were predominant, whereas the CHOx class is predominant in the combustion aerosol from light fuel oil. Furthermore, the complexity of the aerosol increases significantly compared to the feed and incorporating a higher chemical space. Coupling of atmospheric pressure chemical ionisation to gas chromatography was found to be a useful additional approach for characterisation of a combustion aerosol, especially with an automated utilisation of the information from the ultra-high resolution mass spectrometer and the chromatographic separation.},\n bibtype = {article},\n author = {Rüger, C.P. and Schwemer, T. and Sklorz, M. and O’Connor, P.B. and Barrow, M.P. and Zimmermann, R.},\n doi = {10.1177/1469066717694286},\n journal = {European Journal of Mass Spectrometry},\n number = {1}\n}

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\n © 2017, © The Author(s) 2017. The analysis of petrochemical materials and particulate matter originating from combustion sources remains a challenging task for instrumental analytical techniques. A detailed chemical characterisation is essential for addressing health and environmental effects. Sophisticated instrumentation, such as mass spectrometry coupled with chromatographic separation, is capable of a comprehensive characterisation, but needs advanced data processing methods. In this study, we present an improved data processing routine for the mass chromatogram obtained from gas chromatography hyphenated to atmospheric pressure chemical ionisation and ultra high resolution mass spectrometry. The focus of the investigation was the primary combustion aerosol samples, i.e. particulate matter extracts, as well as the corresponding fossil fuels fed to the engine. We demonstrate that utilisation of the entire transient and chromatographic information results in advantages including minimisation of ionisation artefacts and a reliable peak assignment. A comprehensive comparison of the aerosol and the feed fuel was performed by applying intensity weighted average values, compound class distribution and principle component analysis. Certain differences between the aerosol generated with the two feed fuels, diesel fuel and heavy fuel oil, as well as between the aerosol and the feed were revealed. For the aerosol from heavy fuel oil, oxidised species from the CHN and CHS class precursors of the feed were predominant, whereas the CHOx class is predominant in the combustion aerosol from light fuel oil. Furthermore, the complexity of the aerosol increases significantly compared to the feed and incorporating a higher chemical space. Coupling of atmospheric pressure chemical ionisation to gas chromatography was found to be a useful additional approach for characterisation of a combustion aerosol, especially with an automated utilisation of the information from the ultra-high resolution mass spectrometer and the chromatographic separation.\n

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\n \n 2016\n \n \n (8)\n \n \n

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\n \n\n \n \n \n \n \n Advances in mass spectrometric characterization of naphthenic acids fraction compounds in oil sands environmental samples and crude oil - A review.\n \n \n \n\n\n \n Headley, J.; Peru, K.; and Barrow, M.\n\n\n \n\n\n\n Mass Spectrometry Reviews, 35(2). 2016.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Advances in mass spectrometric characterization of naphthenic acids fraction compounds in oil sands environmental samples and crude oil - A review},\n type = {article},\n year = {2016},\n keywords = {crude oil,environment,naphthenic acids,oil sands,petroleum},\n volume = {35},\n id = {f9a66b75-e377-327b-bbfb-701a00c8db10},\n created = {2019-02-14T18:15:54.853Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.853Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2015 Wiley Periodicals, Inc. There has been a recent surge in the development of mass spectrometric methods for detailed characterization of naphthenic acid fraction compounds (all CcHhNnOoSs, species, including heteroatomic and aromatic components in the acid-extractable fraction) in environmental samples. This surge is driven by the increased activity in oil sands environmental monitoring programs in Canada, the exponential increase in research studies on the isolation and toxicity identification of components in oil sands process water (OSPW), and the analytical requirements for development of technologies for treatment of OSPW. There has been additional impetus due to the parallel studies to control corrosion from naphthenic acids during the mining and refining of heavy bitumen and crude oils. As a result, a range of new mass spectrometry tools have been introduced since our last major review of this topic in 2009. Of particular significance are the developments of combined mass spectrometric methods that incorporate technologies such as gas chromatography, liquid chromatography, and ion mobility. There has been additional progress with respect to improved visualization methods for petroleomics and oil sands environmental forensics. For comprehensive coverage and more reliable characterization of samples, an approach based on multiple-methods that employ two or more ionization modes is recommended. On-line or off-line fractionation of isolated extracts, with or without derivatization, might also be used prior to mass spectrometric analyses. Individual ionization methods have their associated strengths and weaknesses, including biases, and thus dependence upon a single ionization method is potentially misleading. There is also a growing trend to not rely solely on low-resolution mass spectrometric methods (<20,000 resolving power at m/z 200) for characterization of complex samples. Future research is anticipated to focus upon (i) structural elucidation of components to determine the correlation with toxicity or corrosion, (ii) verification of characterization studies based on authentic reference standards and reference materials, and (iii) integrated approaches based on multiple-methods and ionization methods for more-reliable oil sands environmental forensics.},\n bibtype = {article},\n author = {Headley, J.V. and Peru, K.M. and Barrow, M.P.},\n doi = {10.1002/mas.21472},\n journal = {Mass Spectrometry Reviews},\n number = {2}\n}

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\n © 2015 Wiley Periodicals, Inc. There has been a recent surge in the development of mass spectrometric methods for detailed characterization of naphthenic acid fraction compounds (all CcHhNnOoSs, species, including heteroatomic and aromatic components in the acid-extractable fraction) in environmental samples. This surge is driven by the increased activity in oil sands environmental monitoring programs in Canada, the exponential increase in research studies on the isolation and toxicity identification of components in oil sands process water (OSPW), and the analytical requirements for development of technologies for treatment of OSPW. There has been additional impetus due to the parallel studies to control corrosion from naphthenic acids during the mining and refining of heavy bitumen and crude oils. As a result, a range of new mass spectrometry tools have been introduced since our last major review of this topic in 2009. Of particular significance are the developments of combined mass spectrometric methods that incorporate technologies such as gas chromatography, liquid chromatography, and ion mobility. There has been additional progress with respect to improved visualization methods for petroleomics and oil sands environmental forensics. For comprehensive coverage and more reliable characterization of samples, an approach based on multiple-methods that employ two or more ionization modes is recommended. On-line or off-line fractionation of isolated extracts, with or without derivatization, might also be used prior to mass spectrometric analyses. Individual ionization methods have their associated strengths and weaknesses, including biases, and thus dependence upon a single ionization method is potentially misleading. There is also a growing trend to not rely solely on low-resolution mass spectrometric methods (<20,000 resolving power at m/z 200) for characterization of complex samples. Future research is anticipated to focus upon (i) structural elucidation of components to determine the correlation with toxicity or corrosion, (ii) verification of characterization studies based on authentic reference standards and reference materials, and (iii) integrated approaches based on multiple-methods and ionization methods for more-reliable oil sands environmental forensics.\n

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\n \n\n \n \n \n \n \n Effects of Extraction pH on the Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Profiles of Athabasca Oil Sands Process Water.\n \n \n \n\n\n \n Barrow, M.; Peru, K.; McMartin, D.; and Headley, J.\n\n\n \n\n\n\n Energy and Fuels, 30(5). 2016.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Effects of Extraction pH on the Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Profiles of Athabasca Oil Sands Process Water},\n type = {article},\n year = {2016},\n volume = {30},\n id = {df0f1ba8-e71e-37c9-bd43-e29eb0195330},\n created = {2019-02-14T18:15:54.911Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.911Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2015 American Chemical Society. A comparison of the acidic and basic extracts of oil sands process water (OSPW) was performed using positive- and negative-ion electrospray ionization (ESI) and atmospheric pressure photoionization (APPI), coupled with a 12 T solariX Fourier transform ion cyclotron resonance mass spectrometer (FTICR MS). In general, the acid-neutral extracts showed higher oxygen content within the negative-ion profiles (both APPI and ESI). The hydrocarbon class was readily observed in the base-neutral extract. Furthermore, a comparison of O2S (radical ion) and O2S [H] (protonated) classes in positive-ion APPI data showed significant differences in the distribution of double-bond equivalent (DBE) versus carbon number, which are indicative of differences in structures of the two classes. The S-containing species were relatively more abundant in the base-neutral extract, and the radical O2S ions displayed the characteristic profile of thiophenic compounds. ESI profiles for samples extracted at both pH values (2 and 11) investigated were suitable for characterization of the most polar components within the complex OSPW mixture, while APPI was suitable for the ionization of a broader range of heteroatom classes. Because profile comparisons are important for environmental forensics, this study highlights the need for careful attention to extraction pH effects on the measured profiles of OSPW components.},\n bibtype = {article},\n author = {Barrow, M.P. and Peru, K.M. and McMartin, D.W. and Headley, J.V.},\n doi = {10.1021/acs.energyfuels.5b02086},\n journal = {Energy and Fuels},\n number = {5}\n}

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\n \n\n \n \n \n \n \n Analysis of the molecular weight distribution of vacuum residues and their molecular distillation fractions by laser desorption ionization mass spectrometry.\n \n \n \n\n\n \n Palacio Lozano, D.; Orrego-Ruiz, J.; Barrow, M.; Cabanzo Hernandez, R.; and Mejía-Ospino, E.\n\n\n \n\n\n\n Fuel, 171. 2016.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Analysis of the molecular weight distribution of vacuum residues and their molecular distillation fractions by laser desorption ionization mass spectrometry},\n type = {article},\n year = {2016},\n keywords = {Mass spectrometry,Molecular distillation,Partial least square,Time-of-flight,Vacuum residues},\n volume = {171},\n id = {5ea53ed7-9997-3bf0-a76a-31f3a638d830},\n created = {2019-02-14T18:15:55.211Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.211Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2016 Elsevier Ltd. All rights reserved. Average molecular weight analysis of vacuum residues using laser desorption ionization (LDI) can be a difficult task due to the significant influence of the experimental parameters and gas-phase reactions. In this paper, laser desorption/ionization time-of-flight mass spectrometry in reflectron mode (LDI TOF MS) was used to analyze vacuum residues and their molecular distillations (MD) fractions obtained at distillation cuts of 510-603 °C, 510-645 °C and 510-687 °C. Those samples associated with the lowest distillation temperature presented the narrowest molecular weight distributions and lowest average molecular weight (Mw) indicating lower complexity. American Petroleum Institute gravity, or API gravity (API°), is a measure of the weight of liquid petroleum compared to water, as expected a correlation between Mw and API° was determined, where lower API° correlated with higher molecular weight. When using higher laser energies mass spectra were acquired with a spacing of 24 Da between the peaks, indicating the production of carbon clusters or "fullerenes". This suggests that asphaltenes could be the precursors of the clusters that extend over 2500 Da in reflectron mode. Under appropriate experimental conditions, it was possible to produce repeatable molecular distribution for all the samples. Likewise, mass spectrometric data can be used in Principal Component Analysis (PCA) and Partial Least Square (PLS) analysis to discriminate and to predict density of the samples with low percentage of errors.},\n bibtype = {article},\n author = {Palacio Lozano, D.C. and Orrego-Ruiz, J.A. and Barrow, M.P. and Cabanzo Hernandez, R. and Mejía-Ospino, E.},\n doi = {10.1016/j.fuel.2015.12.058},\n journal = {Fuel}\n}

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\n \n\n \n \n \n \n \n Forensic Studies of Naphthenic Acids Fraction Compounds in Oil Sands Environmental Samples and Crude Oil.\n \n \n \n\n\n \n Ajaero, C.; Headley, J.; Peru, K.; McMartin, D.; and Barrow, M.\n\n\n \n\n\n\n 2016.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@book{\n title = {Forensic Studies of Naphthenic Acids Fraction Compounds in Oil Sands Environmental Samples and Crude Oil},\n type = {book},\n year = {2016},\n source = {Standard Handbook Oil Spill Environmental Forensics: Fingerprinting and Source Identification: Second Edition},\n keywords = {Crude oil,Environmental samples,Forensic assessment,Fourier transform ion cyclotron resonance mass spe,Ionization techniques,Naphthenic acid fraction compounds,Oil sands process water},\n id = {9f4e644e-e2ce-3263-baa5-db8ab56d2573},\n created = {2019-02-14T18:15:55.278Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.278Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2016 Elsevier Inc. All rights reserved. The forensic studies of naphthenic acids fraction components in oil sands process water (OSPW) and crude oil has continued to receive significant attention due to increased need to explicate the toxicological claims of these components and their distributions in environmental samples and to address the problems faced in the petroleum industry. The characterization of naphthenic acid fraction components (NAFCs) in oil sand environmental samples and petroleum is challenging, and analytical techniques for their elucidation are continuously being explored. There is no single technique for the forensic analysis of these compounds in oil samples. With the emergence of new forensic techniques, a range of mass spectrometric methods with great potential for integration with other analytical tools such as gas chromatography, liquid chromatography, and ion mobility are now available for improved compositional information obtainable from complex samples. A detailed and valid forensic assessment involves comprehensive characterization of the molecular distribution and evaluation of environmental fate of sample components and source apportionment. For instance, in the field of petroleomics, ultrahigh-resolution mass spectrometry (MS) such as Fourier transform ion cyclotron resonance MS (FT-ICR-MS) has been extensively used for compositional analysis of crude oil and data from the analysis has been useful in determining environmental fate, sources, and toxicological potentials. Of specific significance is the application of multiple ionization techniques for elucidation of distribution of individual compound classes. Sometimes an online or offline fractionation of isolated extracts, with or without derivatization or solid phase extraction are employed to make them amenable to coupled chromatography-mass spectrometric analysis. These approaches with complementary multivariate statistical techniques have proved useful as diagnostic tools in forensic analysis for correlating and distinguishing samples in forensic activities, providing unparalleled information on sources and photo- and biodegradations of NAFCs in oil sand environmental samples and crude oil. The unambiguous characterization of species present in oil samples can create a database source from which unknown samples can be compared for proper identification. The development in forensic investigations of NAFCs in oil sand environmental samples and crude oil will continue alongside advances in analytical and statistical tools.},\n bibtype = {book},\n author = {Ajaero, C. and Headley, J.V. and Peru, K.M. and McMartin, D.W. and Barrow, M.P.},\n doi = {10.1016/B978-0-12-809659-8.00007-3}\n}

\n

\n\n\n

\n © 2016 Elsevier Inc. All rights reserved. The forensic studies of naphthenic acids fraction components in oil sands process water (OSPW) and crude oil has continued to receive significant attention due to increased need to explicate the toxicological claims of these components and their distributions in environmental samples and to address the problems faced in the petroleum industry. The characterization of naphthenic acid fraction components (NAFCs) in oil sand environmental samples and petroleum is challenging, and analytical techniques for their elucidation are continuously being explored. There is no single technique for the forensic analysis of these compounds in oil samples. With the emergence of new forensic techniques, a range of mass spectrometric methods with great potential for integration with other analytical tools such as gas chromatography, liquid chromatography, and ion mobility are now available for improved compositional information obtainable from complex samples. A detailed and valid forensic assessment involves comprehensive characterization of the molecular distribution and evaluation of environmental fate of sample components and source apportionment. For instance, in the field of petroleomics, ultrahigh-resolution mass spectrometry (MS) such as Fourier transform ion cyclotron resonance MS (FT-ICR-MS) has been extensively used for compositional analysis of crude oil and data from the analysis has been useful in determining environmental fate, sources, and toxicological potentials. Of specific significance is the application of multiple ionization techniques for elucidation of distribution of individual compound classes. Sometimes an online or offline fractionation of isolated extracts, with or without derivatization or solid phase extraction are employed to make them amenable to coupled chromatography-mass spectrometric analysis. These approaches with complementary multivariate statistical techniques have proved useful as diagnostic tools in forensic analysis for correlating and distinguishing samples in forensic activities, providing unparalleled information on sources and photo- and biodegradations of NAFCs in oil sand environmental samples and crude oil. The unambiguous characterization of species present in oil samples can create a database source from which unknown samples can be compared for proper identification. The development in forensic investigations of NAFCs in oil sand environmental samples and crude oil will continue alongside advances in analytical and statistical tools.\n

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\n \n\n \n \n \n \n \n Uncoiling collagen: A multidimensional mass spectrometry study.\n \n \n \n\n\n \n Simon, H.; Van Agthoven, M.; Lam, P.; Floris, F.; Chiron, L.; Delsuc, M.; Rolando, C.; Barrow, M.; and O'Connor, P.\n\n\n \n\n\n\n Analyst, 141(1). 2016.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Uncoiling collagen: A multidimensional mass spectrometry study},\n type = {article},\n year = {2016},\n volume = {141},\n id = {1452b92e-2ce5-3cb5-bcfc-baff76747267},\n created = {2019-02-14T18:15:56.105Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.105Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© The Royal Society of Chemistry. Mass spectrometry can be used to determine structural information about ions by activating precursors and analysing the resulting series of fragments. Two-dimensional Fourier transform ion cyclotron resonance mass spectrometry (2D FT-ICR MS) is a technique that correlates the mass-to-charge (m/z) ratio of fragment and precursor ions in a single spectrum. 2D FT-ICR MS records the fragmentation of all ions in a sample without the need for isolation. To analyse specific precursors, horizontal cross-sections of the spectrum (fragment ion scans) are taken, providing an alternative to conventional tandem mass spectrometry (MS/MS) experiments. In this work, 2D FT-ICR MS has been used to study the tryptic digest of type I collagen, a large protein. Fragment ion scans have been extracted from the 2D FT-ICR MS spectrum for precursor m/z ratios: 951.81, 850.41, 634.34, and 659.34, and 2D FT-ICR MS spectra are compared with a set of 1D MS/MS spectra using different fragmentation methods. The results show that two-dimensional mass spectrometry excells at MS/MS of complex mixtures, simplifying spectra by eliminating contaminant peaks, and aiding the identification of species in the sample. Currently, with desktop computers, 2D FT-ICR MS is limited by data processing power, a limitation which should be alleviated using cluster parallel computing. In order to explore 2D FT-ICR MS for collagen, with reasonable computing time, the resolution in the fragment ion dimension is limited to 256k data points (compared to 4M data points in 1D MS/MS spectra), but the vertical precursor ion dimension has 4096 lines, so the total data set is 1G data points (4 Gbytes). The fragment ion coverage obtained with a blind, unoptimized 2D FT-ICR MS experiment was lower than conventional MS/MS, but MS/MS information is obtained for all ions in the sample regardless of selection and isolation. Finally, although all 2D FT-ICR MS peak assignments were made with the aid of 1D FT-ICR MS data, these results demonstrate the promise of 2D FT-ICR MS as a technique for studying complex protein digest mixtures.},\n bibtype = {article},\n author = {Simon, H.J. and Van Agthoven, M.A. and Lam, P.Y. and Floris, F. and Chiron, L. and Delsuc, M.-A. and Rolando, C. and Barrow, M.P. and O'Connor, P.B.},\n doi = {10.1039/c5an01757b},\n journal = {Analyst},\n number = {1}\n}

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\n\n\n

\n © The Royal Society of Chemistry. Mass spectrometry can be used to determine structural information about ions by activating precursors and analysing the resulting series of fragments. Two-dimensional Fourier transform ion cyclotron resonance mass spectrometry (2D FT-ICR MS) is a technique that correlates the mass-to-charge (m/z) ratio of fragment and precursor ions in a single spectrum. 2D FT-ICR MS records the fragmentation of all ions in a sample without the need for isolation. To analyse specific precursors, horizontal cross-sections of the spectrum (fragment ion scans) are taken, providing an alternative to conventional tandem mass spectrometry (MS/MS) experiments. In this work, 2D FT-ICR MS has been used to study the tryptic digest of type I collagen, a large protein. Fragment ion scans have been extracted from the 2D FT-ICR MS spectrum for precursor m/z ratios: 951.81, 850.41, 634.34, and 659.34, and 2D FT-ICR MS spectra are compared with a set of 1D MS/MS spectra using different fragmentation methods. The results show that two-dimensional mass spectrometry excells at MS/MS of complex mixtures, simplifying spectra by eliminating contaminant peaks, and aiding the identification of species in the sample. Currently, with desktop computers, 2D FT-ICR MS is limited by data processing power, a limitation which should be alleviated using cluster parallel computing. In order to explore 2D FT-ICR MS for collagen, with reasonable computing time, the resolution in the fragment ion dimension is limited to 256k data points (compared to 4M data points in 1D MS/MS spectra), but the vertical precursor ion dimension has 4096 lines, so the total data set is 1G data points (4 Gbytes). The fragment ion coverage obtained with a blind, unoptimized 2D FT-ICR MS experiment was lower than conventional MS/MS, but MS/MS information is obtained for all ions in the sample regardless of selection and isolation. Finally, although all 2D FT-ICR MS peak assignments were made with the aid of 1D FT-ICR MS data, these results demonstrate the promise of 2D FT-ICR MS as a technique for studying complex protein digest mixtures.\n

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\n \n\n \n \n \n \n \n 2D FT-ICR MS of Calmodulin: A Top-Down and Bottom-Up Approach.\n \n \n \n\n\n \n Floris, F.; van Agthoven, M.; Chiron, L.; Soulby, A.; Wootton, C.; Lam, Y.; Barrow, M.; Delsuc, M.; and O’Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 27(9). 2016.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {2D FT-ICR MS of Calmodulin: A Top-Down and Bottom-Up Approach},\n type = {article},\n year = {2016},\n keywords = {2-Dimensional mass spectrometry,FTICR mass spectrometry,Tandem mass spectrometry},\n volume = {27},\n id = {0fa90b4e-fcc8-3580-b186-7e536ecd3c99},\n created = {2019-02-14T18:15:56.173Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.173Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2016, American Society for Mass Spectrometry. Two-dimensional Fourier transform ion cyclotron resonance mass spectrometry (2D FT-ICR MS) allows data-independent fragmentation of all ions in a sample and correlation of fragment ions to their precursors through the modulation of precursor ion cyclotron radii prior to fragmentation. Previous results show that implementation of 2D FT-ICR MS with infrared multi-photon dissociation (IRMPD) and electron capture dissociation (ECD) has turned this method into a useful analytical tool. In this work, IRMPD tandem mass spectrometry of calmodulin (CaM) has been performed both in one-dimensional and two-dimensional FT-ICR MS using a top-down and bottom-up approach. 2D IRMPD FT-ICR MS is used to achieve extensive inter-residue bond cleavage and assignment for CaM, using its unique features for fragment identification in a less time- and sample-consuming experiment than doing the same thing using sequential MS/MS experiments. [Figure not available: see fulltext.]},\n bibtype = {article},\n author = {Floris, F. and van Agthoven, M. and Chiron, L. and Soulby, A.J. and Wootton, C.A. and Lam, Y.P.Y. and Barrow, M.P. and Delsuc, M.-A. and O’Connor, P.B.},\n doi = {10.1007/s13361-016-1431-z},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {9}\n}

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\n \n\n \n \n \n \n \n Amyloid Hydrogen Bonding Polymorphism Evaluated by ¹⁵N¹⁷OREAPDOR Solid-State NMR and Ultra-High Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry.\n \n \n \n\n\n \n Wei, J.; Antzutkin, O.; Filippov, A.; Iuga, D.; Lam, P.; Barrow, M.; Dupree, R.; Brown, S.; and O'Connor, P.\n\n\n \n\n\n\n Biochemistry, 55(14). 2016.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Amyloid Hydrogen Bonding Polymorphism Evaluated by <sup>15</sup>N<sup>17</sup>OREAPDOR Solid-State NMR and Ultra-High Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry},\n type = {article},\n year = {2016},\n volume = {55},\n id = {e3915500-7b2d-30b8-8899-39b76f3402e2},\n created = {2019-02-14T18:15:56.311Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.311Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2016 American Chemical Society. A combined approach, using Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) and solid-state NMR (Nuclear Magnetic Resonance), shows a high degree of polymorphism exhibited by Aβ species in forming hydrogen-bonded networks. Two Alzheimer's Aβ peptides, Ac-Aβ16-22-NH2 and Aβ11-25, selectively labeled with 17O and 15N at specific amino acid residues were investigated. The total amount of peptides labeled with 17O as measured by FTICR-MS enabled the interpretation of dephasing observed in 15N17OREAPDOR solid-state NMR experiments. Specifically, about one-third of the Aβ peptides were found to be involved in the formation of a specific >C=17O···H-15N hydrogen bond with their neighbor peptide molecules, and we hypothesize that the rest of the molecules undergo ± n off-registry shifts in their hydrogen bonding networks.},\n bibtype = {article},\n author = {Wei, J. and Antzutkin, O.N. and Filippov, A.V. and Iuga, D. and Lam, P.Y. and Barrow, M.P. and Dupree, R. and Brown, S.P. and O'Connor, P.B.},\n doi = {10.1021/acs.biochem.5b01095},\n journal = {Biochemistry},\n number = {14}\n}

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\n \n\n \n \n \n \n \n Two-Dimensional Mass Spectrometry for Proteomics, a Comparative Study with Cytochrome c.\n \n \n \n\n\n \n Van Agthoven, M.; Wootton, C.; Chiron, L.; Coutouly, M.; Soulby, A.; Wei, J.; Barrow, M.; Delsuc, M.; Rolando, C.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 88(8). 2016.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Two-Dimensional Mass Spectrometry for Proteomics, a Comparative Study with Cytochrome c},\n type = {article},\n year = {2016},\n volume = {88},\n id = {9fe2664c-45f2-3c21-8d7f-e8fc105c5e9c},\n created = {2019-02-14T18:15:56.448Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.448Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2016 American Chemical Society. Two-dimensional Fourier transform ion cyclotron resonance mass spectrometry (2D FT-ICR MS) allows the correlation between precursor and fragment ions in tandem mass spectrometry without the need to isolate the precursor ion beforehand. 2D FT-ICR MS has been optimized as a data-independent method for the structural analysis of compounds in complex samples. Data processing methods and denoising algorithms have been developed to use it as an analytical tool. In the present study, the capabilities of 2D FT-ICR MS are explored with a tryptic digest of cytochrome c with both ECD and IRMPD as fragmentation modes. The 2D mass spectra showed useful fragmentation patterns of peptides over a dynamic range of almost 400. By using a quadratic calibration, fragment ion peaks could be successfully assigned. The correlation between precursor and fragment ions in the 2D mass spectra was more accurate than in MS/MS spectra after quadrupole isolation, due to the limitations of quadrupole isolation. The use of the second dimension allowed for successful fragment assignment from precursors that were separated by only m/z 0.0156. The resulting cleavage coverage of cytochrome c almost matched data provided by high-resolution FT-ICR MS/MS analysis, but the 2D FT-ICR MS method required only one experimental scan.},\n bibtype = {article},\n author = {Van Agthoven, M.A. and Wootton, C.A. and Chiron, L. and Coutouly, M.-A. and Soulby, A. and Wei, J. and Barrow, M.P. and Delsuc, M.-A. and Rolando, C. and O'Connor, P.B.},\n doi = {10.1021/acs.analchem.5b04878},\n journal = {Analytical Chemistry},\n number = {8}\n}

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\n \n\n \n \n \n \n \n Does deamidation cause protein unfolding? A top-down tandem mass spectrometry study.\n \n \n \n\n\n \n Soulby, A.; Heal, J.; Barrow, M.; Roemer, R.; and O'Connor, P.\n\n\n \n\n\n\n Protein Science, 24(5). 2015.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Does deamidation cause protein unfolding? A top-down tandem mass spectrometry study},\n type = {article},\n year = {2015},\n keywords = {deamidation,mass spectrometry,protein,unfolding},\n volume = {24},\n id = {2e352c8b-ecfc-380f-9dee-9fa880b92452},\n created = {2019-02-14T18:15:55.215Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.215Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2014 The Protein Society. Deamidation is a nonenzymatic post-translational modification of asparagine to aspartic acid or glutamine to glutamic acid, converting an uncharged amino acid to a negatively charged residue. It is plausible that deamidation of asparagine and glutamine residues would result in disruption of a proteins' hydrogen bonding network and thus lead to protein unfolding. To test this hypothesis Calmodulin and B2M were deamidated and analyzed using tandem mass spectrometry on a Fourier transform ion cyclotron resonance mass spectrometer (FTICR-MS). The gas phase hydrogen bonding networks of deamidated and nondeamidated protein isoforms were probed by varying the infra-red multi-photon dissociation laser power in a linear fashion and plotting the resulting electron capture dissociation fragment intensities as a melting curve at each amino acid residue. Analysis of the unfolding maps highlighted increased fragmentation at lower laser powers localized around heavily deamidated regions of the proteins. In addition fragment intensities were decreased across the rest of the proteins which we propose is because of the formation of salt-bridges strengthening the intramolecular interactions of the central regions. These results were supported by a computational flexibility analysis of the mutant and unmodified proteins, which would suggest that deamidation can affect the global structure of a protein via modification of the hydrogen bonding network near the deamidation site and that top down FTICR-MS is an appropriate technique for studying protein folding.},\n bibtype = {article},\n author = {Soulby, A.J. and Heal, J.W. and Barrow, M.P. and Roemer, R.A. and O'Connor, P.B.},\n doi = {10.1002/pro.2659},\n journal = {Protein Science},\n number = {5}\n}

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\n \n\n \n \n \n \n \n Beyond Naphthenic Acids: Environmental Screening of Water from Natural Sources and the Athabasca Oil Sands Industry Using Atmospheric Pressure Photoionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry.\n \n \n \n\n\n \n Barrow, M.; Peru, K.; Fahlman, B.; Hewitt, L.; Frank, R.; and Headley, J.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 26(9). 2015.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Beyond Naphthenic Acids: Environmental Screening of Water from Natural Sources and the Athabasca Oil Sands Industry Using Atmospheric Pressure Photoionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry},\n type = {article},\n year = {2015},\n keywords = {Atmospheric pressure photoionization,Environmental,Fourier transform ion cyclotron resonance,Naphthenic acids,Oil sands,Water},\n volume = {26},\n id = {a5a0a47a-9821-3ebe-b56b-0dcbd34a1227},\n created = {2019-02-14T18:15:55.587Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.587Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2015 American Society for Mass Spectrometry. There is a growing need for environmental screening of natural waters in the Athabasca region of Alberta, Canada, particularly in the differentiation between anthropogenic and naturally-derived organic compounds associated with weathered bitumen deposits. Previous research has focused primarily upon characterization of naphthenic acids in water samples by negative-ion electrospray ionization methods. Atmospheric pressure photoionization is a much less widely used ionization method, but one that affords the possibility of observing low polarity compounds that cannot be readily observed by electrospray ionization. This study describes the first usage of atmospheric pressure photoionization Fourier transform ion cyclotron resonance mass spectrometry (in both positive-ion and negative-ion modes) to characterize and compare extracts of oil sands process water, river water, and groundwater samples from areas associated with oil sands mining activities. When comparing mass spectra previously obtained by electrospray ionization and data acquired by atmospheric pressure photoionization, there can be a doubling of the number of components detected. In addition to polar compounds that have previously been observed, low-polarity, sulfur-containing compounds and hydrocarbons that do not incorporate a heteroatom were detected. These latter components, which are not amenable to electrospray ionization, have potential for screening efforts within monitoring programs of the oil sands. [Figure not available: see fulltext.]},\n bibtype = {article},\n author = {Barrow, M.P. and Peru, K.M. and Fahlman, B. and Hewitt, L.M. and Frank, R.A. and Headley, J.V.},\n doi = {10.1007/s13361-015-1188-9},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {9}\n}

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\n \n\n \n \n \n \n \n Binding of an organo-osmium(ii) anticancer complex to guanine and cytosine on DNA revealed by electron-based dissociations in high resolution Top-Down FT-ICR mass spectrometry.\n \n \n \n\n\n \n Wootton, C.; Sanchez-Cano, C.; Liu, H.; Barrow, M.; Sadler, P.; and O'Connor, P.\n\n\n \n\n\n\n Dalton Transactions, 44(8). 2015.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Binding of an organo-osmium(ii) anticancer complex to guanine and cytosine on DNA revealed by electron-based dissociations in high resolution Top-Down FT-ICR mass spectrometry},\n type = {article},\n year = {2015},\n volume = {44},\n id = {7bd85205-28eb-3008-8b5b-139f6e54d5dd},\n created = {2019-02-14T18:15:55.720Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.720Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© The Royal Society of Chemistry 2015. The OsII arene anticancer complex [(η6-bip)Os(en)Cl]+ (Os1-Cl; where bip = biphenyl, and en = ethylenediamine) binds strongly to DNA. Here we investigate reactions between Os1-Cl and the self-complementary 12-mer oligonucleotide 5′-TAGTAATTACTA-3′ (DNA12) using ultra high resolution Fourier Transform-Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS). Identification of the specific sites of DNA osmiation with (η6-bip)Os(en)2+ was made possible by the use of Electron Detachment Dissociation (EDD) which produced a wide range of assignable osmiated MS/MS fragments. In contrast, the more commonly used CAD and IRMPD techniques produced fragments which lose the bound osmium. These studies reveal that not only is guanine G3 a strong binding site for (η6-bip)Os(en)2+ but, unexpectedly, so too is cytosine C10. Interestingly, the G3/C10 di-osmiated adduct of DNA12 also formed readily but did not undergo such facile fragmentation by EDD, perhaps due to folding induced by van der Waal's interactions of the bound osmium arene species. These new insights into osmium arene DNA adducts should prove valuable for the design of new organometallic drugs and contribute to understanding the lack of cross resistance of this organometallic anticancer complex with cisplatin. This journal is},\n bibtype = {article},\n author = {Wootton, C.A. and Sanchez-Cano, C. and Liu, H.-K. and Barrow, M.P. and Sadler, P.J. and O'Connor, P.B.},\n doi = {10.1039/c4dt03819c},\n journal = {Dalton Transactions},\n number = {8}\n}

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\n \n\n \n \n \n \n \n Differentiating Fragmentation Pathways of Cholesterol by Two-Dimensional Fourier Transform Ion Cyclotron Resonance Mass Spectrometry.\n \n \n \n\n\n \n Van Agthoven, M.; Barrow, M.; Chiron, L.; Coutouly, M.; Kilgour, D.; Wootton, C.; Wei, J.; Soulby, A.; Delsuc, M.; Rolando, C.; and O'Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 26(12). 2015.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Differentiating Fragmentation Pathways of Cholesterol by Two-Dimensional Fourier Transform Ion Cyclotron Resonance Mass Spectrometry},\n type = {article},\n year = {2015},\n keywords = {APPI,Atmospheric pressure photoionization,Cholesterol,FT-ICR MS,Fourier transform ion cyclotron resonance mass spe,IRMPD,Infrared multiphoton dissociation,Two-dimensional},\n volume = {26},\n id = {1a9a3c71-63ef-3c09-85c1-0549726f15e3},\n created = {2019-02-14T18:15:56.507Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.507Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2015 American Society for Mass Spectrometry. Two-dimensional Fourier transform ion cyclotron resonance mass spectrometry is a data-independent analytical method that records the fragmentation patterns of all the compounds in a sample. This study shows the implementation of atmospheric pressure photoionization with two-dimensional (2D) Fourier transform ion cyclotron resonance mass spectrometry. In the resulting 2D mass spectrum, the fragmentation patterns of the radical and protonated species from cholesterol are differentiated. This study shows the use of fragment ion lines, precursor ion lines, and neutral loss lines in the 2D mass spectrum to determine fragmentation mechanisms of known compounds and to gain information on unknown ion species in the spectrum. In concert with high resolution mass spectrometry, 2D Fourier transform ion cyclotron resonance mass spectrometry can be a useful tool for the structural analysis of small molecules. [Figure not available: see fulltext.]},\n bibtype = {article},\n author = {Van Agthoven, M.A. and Barrow, M.P. and Chiron, L. and Coutouly, M.-A. and Kilgour, D. and Wootton, C.A. and Wei, J. and Soulby, A. and Delsuc, M.-A. and Rolando, C. and O'Connor, P.B.},\n doi = {10.1007/s13361-015-1226-7},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {12}\n}

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\n \n\n \n \n \n \n \n Key bioactive reaction products of the NO/H2S interaction are S/N-hybrid species, polysulfides, and nitroxyl.\n \n \n \n\n\n \n Cortese-Krott, M.; Kuhnle, G.; Dyson, A.; Fernandez, B.; Grman, M.; DuMond, J.; Barrow, M.; McLeod, G.; Nakagawa, H.; Ondrias, K.; Nagy, P.; King, S.; Saavedra, J.; Keefer, L.; Singer, M.; Kelm, M.; Butler, A.; and Feelisch, M.\n\n\n \n\n\n\n Proceedings of the National Academy of Sciences of the United States of America, 112(34). 2015.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Key bioactive reaction products of the NO/H<inf>2</inf>S interaction are S/N-hybrid species, polysulfides, and nitroxyl},\n type = {article},\n year = {2015},\n keywords = {Gasotransmitter,Nitric oxide,Nitroxyl,Redox,Sulfide},\n volume = {112},\n id = {228a87d0-c226-3021-9996-4d76b4464fcb},\n created = {2019-02-14T18:15:56.524Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.524Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Experimental evidence suggests that nitric oxide (NO) and hydrogen sulfide (H2S) signaling pathways are intimately intertwined, with mutual attenuation or potentiation of biological responses in the cardiovascular system and elsewhere. The chemical basis of this interaction is elusive. Moreover, polysulfides recently emerged as potential mediators of H2S/sulfide signaling, but their biosynthesis and relationship to NO remain enigmatic. We sought to characterize the nature, chemical biology, and bioactivity of key reaction products formed in the NO/sulfide system. At physiological pH, we find that NO and sulfide form a network of cascading chemical reactions that generate radical intermediates as well as anionic and uncharged solutes, with accumulation of three major products: nitrosopersulfide (SSNO-), polysulfides, and dinitrososulfite [N-nitrosohydroxylamine-N-sulfonate (SULFI/NO)], each with a distinct chemical biology and in vitro and in vivo bioactivity. SSNO- is resistant to thiols and cyanolysis, efficiently donates both sulfane sulfur and NO, and potently lowers blood pressure. Polysulfides are both intermediates and products of SSNO- synthesis/decomposition, and they also decrease blood pressure and enhance arterial compliance. SULFI/NO is a weak combined NO/nitroxyl donor that releases mainly N2O on decomposition; although it affects blood pressure only mildly, it markedly increases cardiac contractility, and formation of its precursor sulfite likely contributes to NO scavenging. Our results unveil an unexpectedly rich network of coupled chemical reactions between NO and H2S/sulfide, suggesting that the bioactivity of either transmitter is governed by concomitant formation of polysulfides and anionic S/N-hybrid species. This conceptual framework would seem to offer ample opportunities for the modulation of fundamental biological processes governed by redox switching and sulfur trafficking.},\n bibtype = {article},\n author = {Cortese-Krott, M.M. and Kuhnle, G.G.C. and Dyson, A. and Fernandez, B.O. and Grman, M. and DuMond, J.F. and Barrow, M.P. and McLeod, G. and Nakagawa, H. and Ondrias, K. and Nagy, P. and King, S.B. and Saavedra, J.E. and Keefer, L.K. and Singer, M. and Kelm, M. and Butler, A.R. and Feelisch, M.},\n doi = {10.1073/pnas.1509277112},\n journal = {Proceedings of the National Academy of Sciences of the United States of America},\n number = {34}\n}

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\n \n\n \n \n \n \n \n An added dimension: GC atmospheric pressure chemical ionization FTICR MS and the athabasca oil sands.\n \n \n \n\n\n \n Barrow, M.; Peru, K.; and Headley, J.\n\n\n \n\n\n\n Analytical Chemistry, 86(16). 2014.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {An added dimension: GC atmospheric pressure chemical ionization FTICR MS and the athabasca oil sands},\n type = {article},\n year = {2014},\n volume = {86},\n id = {15d80816-dda9-3d5f-8893-075aad7f0b67},\n created = {2019-02-14T18:15:54.573Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.573Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The Athabasca oil sands industry, an alternative source of petroleum, uses large quantities of water during processing of the oil sands. In keeping with Canadian environmental policy, the processed water cannot be released to natural waters and is thus retained on-site in large tailings ponds. There is an increasing need for further development of analytical methods for environmental monitoring. The following details the first example of the application of gas chromatography atmospheric pressure chemical ionization Fourier transform ion cyclotron resonance mass spectrometry (GC-APCI-FTICR MS) for the study of environmental samples from the Athabasca region of Canada. APCI offers the advantages of reduced fragmentation compared to other ionization methods and is also more amenable to compounds that are inaccessible by electrospray ionization. The combination of GC with ultrahigh resolution mass spectrometry can improve the characterization of complex mixtures where components cannot be resolved by GC alone. This, in turn, affords the ability to monitor extracted ion chromatograms for components of the same nominal mass and isomers in the complex mixtures. The proof of concept work described here is based upon the characterization of one oil sands process water sample and two groundwater samples in the area of oil sands activity. Using the new method, the O x and OxS compound classes predominated, with O xS classes being particularly relevant to the oil sands industry. The potential to resolve retention times for individual components within the complex mixture, highlighting contributions from isomers, and to characterize retention time profiles for homologous series is shown, in addition to the ability to follow profiles of double bond equivalents and carbon number for a compound class as a function of retention time. The method is shown to be well-suited for environmental forensics. © 2014 American Chemical Society.},\n bibtype = {article},\n author = {Barrow, M.P. and Peru, K.M. and Headley, J.V.},\n doi = {10.1021/ac501710y},\n journal = {Analytical Chemistry},\n number = {16}\n}

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\n \n\n \n \n \n \n \n Throwing light on petroleum: Simulated exposure of crude oil to sunlight and characterization using atmospheric pressure photoionization fourier transform ion cyclotron resonance mass spectrometry.\n \n \n \n\n\n \n Griffiths, M.; Da Campo, R.; O'Connor, P.; and Barrow, M.\n\n\n \n\n\n\n Analytical Chemistry, 86(1). 2014.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Throwing light on petroleum: Simulated exposure of crude oil to sunlight and characterization using atmospheric pressure photoionization fourier transform ion cyclotron resonance mass spectrometry},\n type = {article},\n year = {2014},\n volume = {86},\n id = {58bf7d85-aeef-3c79-a1e5-8c7eada4504b},\n created = {2019-02-14T18:15:54.981Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.981Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The change in profile of crude oil following a release into the environment is a topic of significant interest, and there is a need to develop analytical methodologies for understanding natural processes which affect related complex mixture profiles. One such process is the exposure to sunlight. In the following investigation, three oil samples were studied: one served as a control, a second was subjected to irradiation by an ultraviolet lamp, and a third sample was irradiated by a SoLux light source which closely models the solar emission profile. The usage of the SoLux light source represents a new method which enables a controlled experiment to mimic the effects of sunlight upon the sample. Atmospheric pressure photoionization was selected as the primary ionization method due to the ability to ionize a broad range of compounds, including low polarity components which could not be observed using electrospray ionization. During a test of sample preparation methods, the addition of a protic cosolvent to the sample solutions was shown to broaden the range of heteroatom-containing components observed. Following characterization, it was found that the polyaromatic hydrocarbons did not change in profile, while compounds containing a heteroatom exhibited a tendency to oxidize following photoirradiation. Sulfur-containing compounds with a low number of double bond equivalents were among the most reactive components of the complex mixture. The photooxidation of compounds in petroleum, following exposure to sunlight, is expected to have significance with regards to solubility and potential toxicity. © 2013 American Chemical Society.},\n bibtype = {article},\n author = {Griffiths, M.T. and Da Campo, R. and O'Connor, P.B. and Barrow, M.P.},\n doi = {10.1021/ac4025335},\n journal = {Analytical Chemistry},\n number = {1}\n}

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\n \n\n \n \n \n \n \n Application of phase correction to improve the interpretation of crude oil spectra obtained using 7 T Fourier transform ion cyclotron resonance mass spectrometry.\n \n \n \n\n\n \n Cho, Y.; Qi, Y.; O'Connor, P.; Barrow, M.; and Kim, S.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 25(1). 2014.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Application of phase correction to improve the interpretation of crude oil spectra obtained using 7 T Fourier transform ion cyclotron resonance mass spectrometry},\n type = {article},\n year = {2014},\n keywords = {FT-ICR,High resolution mass spectrometry,Mass resolving power,Petroleum,Phase correction},\n volume = {25},\n id = {ae087efd-15bf-36c2-99ea-72511f7f1ed3},\n created = {2019-02-14T18:15:55.087Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.087Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {In this study, a phase-correction technique was applied to the study of crude oil spectra obtained using a 7 T Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). 7 T FT-ICR MS had not been widely used for oil analysis due to the lower resolving power compared with high field FT-ICR MS. For low field instruments, usage of data that has not been phase-corrected results in an inability to resolve critical mass splits of C3and SH4(3.4 mDa), and13C and CH (4.5 mDa). This results in incorrect assignments of molecular formulae, and discontinuous double bond equivalents (DBE) and carbon number distributions of S1, S2, and hydrocarbon classes are obtained. Application of phase correction to the same data, however, improves the reliability of assignments and produces continuous DBE and carbon number distributions. Therefore, this study clearly demonstrates that phase correction improves data analysis and the reliability of assignments of molecular formulae in crude oil anlayses. © 2013 American Society for Mass Spectrometry.},\n bibtype = {article},\n author = {Cho, Y. and Qi, Y. and O'Connor, P.B. and Barrow, M.P. and Kim, S.},\n doi = {10.1007/s13361-013-0747-1},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {1}\n}

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\n \n\n \n \n \n \n \n Mass spectrometric strategies to improve the identification of Pt(II)-modification sites on peptides and proteins.\n \n \n \n\n\n \n Li, H.; Snelling, J.; Barrow, M.; Scrivens, J.; Sadler, P.; and O'Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 25(7). 2014.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Mass spectrometric strategies to improve the identification of Pt(II)-modification sites on peptides and proteins},\n type = {article},\n year = {2014},\n keywords = {FTICR,Ion mobility,Post-translational modifications},\n volume = {25},\n id = {246200b2-afa0-3b38-b3f1-f61787cf13a3},\n created = {2019-02-14T18:15:55.407Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.407Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {(Chemical Presented) To further explore the binding chemistry of cisplatin (cis-Pt(NH<inf>3</inf>)<inf>2</inf>Cl<inf>2</inf>) to peptides and also establish mass spectrometry (MS) strategies to quickly assign the platinum-binding sites, a series of peptides with potential cisplatin binding sites (Met(S), His(N), Cys(S), disulfide, carboxyl groups of Asp and Glu, and amine groups of Arg and Lys, were reacted with cisplatin, then analyzed by electron capture dissociation (ECD) in a Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS). Radical-mediated side-chain losses from the charge-reduced Pt-binding species (such as CH<inf>3</inf>S<sup>•</sup> or CH<inf>3</inf>SH from Met, SH<sup>•</sup> from Cys, CO<inf>2</inf> from Glu or Asp, and NH<inf>2</inf><sup>•</sup> from amine groups) were found to be characteristic indicators for rapid and unambiguous localization of the Pt-binding sites to certain amino acid residues. The method was then successfully applied to interpret the top-down ECD spectrum of an inter-chain Pt-crosslinked insulin dimer, insulin+Pt(NH<inf>3</inf>)<inf>2</inf>+insulin (>10 kDa). In addition, ion mobility MS shows that Pt binds to multiple sites in Substance P, generating multiple conformers, which can be partially localized by collisionally activated dissociation (CAD). Platinum(II) (Pt(II)) was found to coordinate to amine groups of Arg and Lys, but not to disulfide bonds under the conditions used. The coordination of Pt to Arg or Lys appears to arise from the migration of Pt(II) from Met(S) as shown by monitoring the reaction products at different pH values by ECD. No direct binding of cisplatin to amine groups was observed at pH 3∼10 unless Met residues were present in the sequence, but noncovalent interactions between cisplatin hydrolysis and amination [Pt(NH<inf>3</inf>)<inf>4</inf>]<sup>2+</sup> products and these peptides were found regardless of pH. © 2014 American Society for Mass Spectrometry.},\n bibtype = {article},\n author = {Li, H. and Snelling, J.R. and Barrow, M.P. and Scrivens, J.H. and Sadler, P.J. and O'Connor, P.B.},\n doi = {10.1007/s13361-014-0877-0},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {7}\n}

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\n \n\n \n \n \n \n \n Unexpected crosslinking and diglycation as advanced glycation end-products from glyoxal.\n \n \n \n\n\n \n Lopez-Clavijo, A.; Duque-Daza, C.; Soulby, A.; Canelon, I.; Barrow, M.; and O'Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 25(12). 2014.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

\n

@article{\n title = {Unexpected crosslinking and diglycation as advanced glycation end-products from glyoxal},\n type = {article},\n year = {2014},\n keywords = {AGEs crosslinking,Advanced glycation endproducts (AGEs),CAD,CID,Collisionally activated dissociation,ECD,Electron capture dissociation,Glycation,Glyoxal,Maillard reaction,Mass spectrometry,PTMs},\n volume = {25},\n id = {0e54e1bf-5f11-3d82-87d7-3a9128347fe8},\n created = {2019-02-14T18:15:55.780Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.780Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {© 2014 American Society for Mass Spectrometry. Glyoxal-derived advanced glycation end-products (AGEs) are formed in physiological systems affecting protein/peptide function and structure. These AGEs are generated during aging and chronic diseases such as diabetes and are considered arginine glycating agents. Thus, the study of glyoxal-derived AGEs in lysine residues and amino acid competition is addressed here using acetylated and non-acetylated undecapeptides, with one arginine and one lysine residue available for glycation. Tandem mass spectrometry results from a Fourier transform ion cyclotron resonance mass spectrometer showed glycated species at both the arginine and lysine residues. One species with the mass addition of 116.01096 Da is formed at the arginine residue. A possible structure is proposed to explain this finding (Nδ-[2-(dihydroxymethyl)-2H,3aH,4H,6aH-[1, 3]dioxolo[5,6-d]imidazolin-5-yl]-L-ornithine-derived AGE). The second species corresponded to intramolecular crosslink involving the lysine residue and its presence is checked with ion-mobility mass spectrometry.},\n bibtype = {article},\n author = {Lopez-Clavijo, A.F. and Duque-Daza, C.A. and Soulby, A. and Canelon, I.R. and Barrow, M. and O'Connor, P.B.},\n doi = {10.1007/s13361-014-0996-7},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {12}\n}

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\n\n\n\n\n\n

\n\n\n

\n \n\n \n \n \n \n \n Insights into the binding sites of organometallic ruthenium anticancer compounds on peptides using ultra-high resolution mass spectrometry.\n \n \n \n\n\n \n Wills, R.; Habtemariam, A.; Lopez-Clavijo, A.; Barrow, M.; Sadler, P.; and O'Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 25(4). 2014.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n\n\n\n

\n

@article{\n title = {Insights into the binding sites of organometallic ruthenium anticancer compounds on peptides using ultra-high resolution mass spectrometry},\n type = {article},\n year = {2014},\n keywords = {Anticancer compounds,FTICR mass spectrometry,Ruthenium},\n volume = {25},\n id = {57d60ea2-9278-3348-836e-f4307638c405},\n created = {2019-02-14T18:15:55.906Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.906Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {(Chemical Presented) The binding sites of two ruthenium(II) organometallic complexes of the form [(η6-arene)Ru(N,N)Cl]+, where arene/N,N = biphenyl (bip)/bipyridine (bipy) for complex AH076, and biphenyl (bip)/o-phenylenediamine (o-pda) for complex AH078, on the peptides angiotensin and bombesin have been investigated using Fourier transform ion cyclotron resonance (FTICR) mass spectrometry. Fragmentation was performed using collisionally activated dissociation (CAD), with, in some cases, additional data being provided by electron capture dissociation (ECD). The primary binding sites were identified as methionine and histidine, with further coordination to phenylalanine, potentially through a π-stacking interaction, which has been observed here for the first time. This initial peptide study was expanded to investigate protein binding through reaction with insulin, on which the binding sites proposed are histidine, glutamic acid, and tyrosine. Further reaction of the ruthenium complexes with the oxidized B chain of insulin, in which two cysteine residues are oxidized to cysteine sulfonic acid (Cys-SO3H), and glutathione, which had been oxidized with hydrogen peroxide to convert the cysteine to cysteine sulfonic acid, provided further support for histidine and glutamic acid binding, respectively. © 2014 American Society for Mass Spectrometry.},\n bibtype = {article},\n author = {Wills, R.H. and Habtemariam, A. and Lopez-Clavijo, A.F. and Barrow, M.P. and Sadler, P.J. and O'Connor, P.B.},\n doi = {10.1007/s13361-013-0819-2},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {4}\n}

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\n\n\n\n\n\n

\n\n\n

\n \n\n \n \n \n \n \n Study of an unusual advanced glycation end-product (AGE) derived from glyoxal using mass spectrometry.\n \n \n \n\n\n \n Lopez-Clavijo, A.; Duque-Daza, C.; Romero Canelon, I.; Barrow, M.; Kilgour, D.; Rabbani, N.; Thornalley, P.; and O'Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 25(4). 2014.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

\n

@article{\n title = {Study of an unusual advanced glycation end-product (AGE) derived from glyoxal using mass spectrometry},\n type = {article},\n year = {2014},\n keywords = {Advanced glycation endproducts (AGEs),Collision-induced dissociation (CID),Collisionally activated dissociation (CAD),Electron capture dissociation (ECD),Glycation,Glyoxal,Maillard reaction,Mass spectrometry,PTMs},\n volume = {25},\n id = {2aa3705f-3b5c-3e5d-9b4a-6b8dd9adbea9},\n created = {2019-02-14T18:15:56.027Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.027Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {(Chemical Presented) Glycation is a post-translational modification (PTM) that affects the physiological properties of peptides and proteins. In particular, during hyperglycaemia, glycation by α-dicarbonyl compounds generate α-dicarbonyl-derived glycation products also called α-dicarbonyl-derived advanced glycation end products. Glycation by the α-dicarbonyl compound known as glyoxal was studied in model peptides by MS/MS using a Fourier transform ion cyclotron resonance mass spectrometer. An unusual type of glyoxal-derived AGE with a mass addition of 21.98436 Da is reported in peptides containing combinations of two arginine-two lysine, and one arginine-three lysine amino acid residues. Electron capture dissociation and collisionally activated dissociation results supported that the unusual glyoxal-derived AGE is formed at the guanidino group of arginine, and a possible structure is proposed to illustrate the 21.9843 Da mass addition. © 2014 American Society for Mass Spectrometry.},\n bibtype = {article},\n author = {Lopez-Clavijo, A.F. and Duque-Daza, C.A. and Romero Canelon, I. and Barrow, M.P. and Kilgour, D. and Rabbani, N. and Thornalley, P.J. and O'Connor, P.B.},\n doi = {10.1007/s13361-013-0799-2},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {4}\n}

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\n \n\n \n \n \n \n \n Rapid characterization of naphthenic acids using differential mobility spectrometry and mass spectrometry.\n \n \n \n\n\n \n Noestheden, M.; Headley, J.; Peru, K.; Barrow, M.; Burton, L.; Sakuma, T.; Winkler, P.; and Campbell, J.\n\n\n \n\n\n\n Environmental Science and Technology, 48(17). 2014.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

\n

@article{\n title = {Rapid characterization of naphthenic acids using differential mobility spectrometry and mass spectrometry},\n type = {article},\n year = {2014},\n volume = {48},\n id = {362aed25-79c6-3780-8061-5109d3e83005},\n created = {2019-02-14T18:15:56.162Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.162Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {To analyze the naphthenic acid content of environmental waters quickly and efficiently, we have developed a method that employs differential mobility spectrometry (DMS) coupled to mass spectrometry (MS). This technique combines the benefits of infusion-based MS experiments (parallel, on-demand access to individual components) with DMSs ability to provide liquid chromatography-like separations of isobaric and isomeric compounds in a fraction of the time. In this study, we have applied a DMS-MS workflow to the rapid gas-phase separation of naphthenic acids (NAs) within a technical standard and a real-world oil sands process-affected water (OSPW) extract. Among the findings provided by this workflow are the rapid characterization of isomeric NAs (i.e., same molecular formulas) in a complex OSPW sample, the ability to use DMS to isolate individual NA components (including isomeric NAs) for in-depth structural analyses, and a method by which NA analytes, background ions, and dimer species can be characterized by their distinct behaviors in DMS. Overall, the profiles of the NA content of the technical and OSPW samples were consistent with published values for similar samples, such that the benefits of DMS technology do not detract from the workflows accuracy or quality. © 2014 American Chemical Society.},\n bibtype = {article},\n author = {Noestheden, M.R. and Headley, J.V. and Peru, K.M. and Barrow, M.P. and Burton, L.L. and Sakuma, T. and Winkler, P. and Campbell, J.L.},\n doi = {10.1021/es501821h},\n journal = {Environmental Science and Technology},\n number = {17}\n}

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\n \n 2013\n \n \n (3)\n \n \n

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\n \n \n

\n \n\n \n \n \n \n \n Structural characterization of chlorophyll-a by high resolution tandem mass spectrometry.\n \n \n \n\n\n \n Wei, J.; Li, H.; Barrow, M.; and O'Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 24(5). 2013.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

\n

@article{\n title = {Structural characterization of chlorophyll-a by high resolution tandem mass spectrometry},\n type = {article},\n year = {2013},\n keywords = {Chlorophyll,Electron induced dissociation (EID),Fourier transform ion cyclotron resonance (FTICR),Tandem mass spectrometry},\n volume = {24},\n id = {0aa7def8-de27-3c5f-8295-80a1b010b5a8},\n created = {2019-02-14T18:15:54.581Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.581Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {A high resolution Fourier transform ion cyclotron resonance (FTICR) mass spectrometer is used for characterizing the fragmentation of chlorophyll-a. Three tandem mass spectrometry (MS/MS) techniques, including electron-induced dissociation (EID), collisionally activated dissociation (CAD), and infrared mutiphoton dissociation (IRMPD) are applied to the singly protonated chlorophyll-a. Some previously unpublished fragments are identified unambiguously by utilizing high resolution and accurate mass value provided by the FTICR mass spectrometer. According to this research, the two long aliphatic side chains are shown to be the most labile parts, and favorable cleavage sites are proposed. Even though similar fragmentation patterns are generated by all three methods, there are much more abundant peaks in EID and IRMPD spectra. The similarities and differences are discussed in detail. Comparatively, cleavage leading to odd electron species and H• loss both seem more common in EID experiments. Extensive loss of small side groups (e.g.; methyl and ethyl) next to the macrocyclic ring was observed. Coupling the high performance FTICR mass spectrometer with contemporary MS/MS techniques, especially IRMPD and EID, proved to be very promising for the structural characterization of chlorophyll, which is also suitable for the rapid and accurate structural investigation of other singly charged porphyrinic compounds. [Figure not available: see fulltext.] © 2013 American Society for Mass Spectrometry.},\n bibtype = {article},\n author = {Wei, J. and Li, H. and Barrow, M.P. and O'Connor, P.B.},\n doi = {10.1007/s13361-013-0577-1},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {5}\n}

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\n \n\n \n \n \n \n \n Absorption-mode fourier transform mass spectrometry: The effects of apodization and phasing on modified protein spectra.\n \n \n \n\n\n \n Qi, Y.; Li, H.; Wills, R.; Perez-Hurtado, P.; Yu, X.; Kilgour, D.; Barrow, M.; Lin, C.; and O'Connor, P.\n\n\n \n\n\n\n Journal of the American Society for Mass Spectrometry, 24(6). 2013.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

\n

@article{\n title = {Absorption-mode fourier transform mass spectrometry: The effects of apodization and phasing on modified protein spectra},\n type = {article},\n year = {2013},\n keywords = {Absorption-mode,Apodization,Harmonics,Top-down},\n volume = {24},\n id = {8c148be9-2105-3c5d-a367-d977676ddcc1},\n created = {2019-02-14T18:15:56.236Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.236Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The method of phasing broadband Fourier transform ion cyclotron resonance (FT-ICR) spectra allows plotting the spectra in the absorption-mode; this new approach significantly improves the quality of the data at no extra cost. Herein, an internal calibration method for calculating the phase function has been developed and successfully applied to the top-down spectra of modified proteins, where the peak intensities vary by 100×. The result shows that the use of absorption-mode spectra allows more peaks to be discerned within the recorded data, and this can reveal much greater information about the protein and modifications under investigation. In addition, noise and harmonic peaks can be assigned immediately in the absorption-mode. [Figure not available: see fulltext.] © 2013 American Society for Mass Spectrometry.},\n bibtype = {article},\n author = {Qi, Y. and Li, H. and Wills, R.H. and Perez-Hurtado, P. and Yu, X. and Kilgour, D.P.A. and Barrow, M.P. and Lin, C. and O'Connor, P.B.},\n doi = {10.1007/s13361-013-0600-6},\n journal = {Journal of the American Society for Mass Spectrometry},\n number = {6}\n}

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\n\n\n\n\n\n

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\n \n\n \n \n \n \n \n Chemical fingerprinting of naphthenic acids and oil sands process waters-A review of analytical methods for environmental samples.\n \n \n \n\n\n \n Headley, J.; Peru, K.; Mohamed, M.; Frank, R.; Martin, J.; Hazewinkel, R.; Humphries, D.; Gurprasad, N.; Hewitt, L.; Muir, D.; Lindeman, D.; Strub, R.; Young, R.; Grewer, D.; Whittal, R.; Fedorak, P.; Birkholz, D.; Hindle, R.; Reisdorph, R.; Wang, X.; Kasperski, K.; Hamilton, C.; Woudneh, M.; Wang, G.; Loescher, B.; Farwell, A.; Dixon, D.; Ross, M.; Dos Santos Pereira, A.; King, E.; Barrow, M.; Fahlman, B.; Bailey, J.; McMartin, D.; Borchers, C.; Ryan, C.; Toor, N.; Gillis, H.; Zuin, L.; Bickerton, G.; McMaster, M.; Sverko, E.; Shang, D.; Wilson, L.; and Wrona, F.\n\n\n \n\n\n\n Journal of Environmental Science and Health - Part A Toxic/Hazardous Substances and Environmental Engineering, 48(10). 2013.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

\n

@article{\n title = {Chemical fingerprinting of naphthenic acids and oil sands process waters-A review of analytical methods for environmental samples},\n type = {article},\n year = {2013},\n keywords = {Athabasca River,Bitumen,PAHs,chemical profiles,heavy metals,mass spectrometry,polar organics},\n volume = {48},\n id = {11b4c7b5-6449-3df4-bc29-7a20d0196cfb},\n created = {2019-02-14T18:15:56.619Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.619Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {This article provides a review of the routine methods currently utilized for total naphthenic acid analyses. There is a growing need to develop chemical methods that can selectively distinguish compounds found within industrially derived oil sands process affected waters (OSPW) from those derived from the natural weathering of oil sands deposits. Attention is thus given to the characterization of other OSPW components such as oil sands polar organic compounds, PAHs, and heavy metals along with characterization of chemical additives such as polyacrylamide polymers and trace levels of boron species. Environmental samples discussed cover the following matrices: OSPW containments, on-lease interceptor well systems, on-and off-lease groundwater, and river and lake surface waters. There are diverse ranges of methods available for analyses of total naphthenic acids. However, there is a need for inter-laboratory studies to compare their accuracy and precision for routine analyses. Recent advances in high-and medium-resolution mass spectrometry, concomitant with comprehensive mass spectrometry techniques following multi-dimensional chromatography or ion-mobility separations, have allowed for the speciation of monocarboxylic naphthenic acids along with a wide range of other species including humics. The distributions of oil sands polar organic compounds, particularly the sulphur containing species (i.e., OxS and OxS2) may allow for distinguishing sources of OSPW. The ratios of oxygen-(i.e., Ox) and nitrogen-containing species (i.e., NOx, and N2Ox) are useful for differentiating organic components derived from OSPW from natural components found within receiving waters. Synchronous fluorescence spectroscopy also provides a powerful screening technique capable of quickly detecting the presence of aromatic organic acids contained within oil sands naphthenic acid mixtures. Synchronous fluorescence spectroscopy provides diagnostic profiles for OSPW and potentially impacted groundwater that can be compared against reference groundwater and surface water samples. Novel applications of X-ray absorption near edge spectroscopy (XANES) are emerging for speciation of sulphur-containing species (both organic and inorganic components) as well as industrially derived boron-containing species. There is strong potential for an environmental forensics application of XANES for chemical fingerprinting of weathered sulphur-containing species and industrial additives in OSPW. © 2013 Taylor & Francis Group, LLC.},\n bibtype = {article},\n author = {Headley, J.V. and Peru, K.M. and Mohamed, M.H. and Frank, R.A. and Martin, J.W. and Hazewinkel, R.R.O. and Humphries, D. and Gurprasad, N.P. and Hewitt, L.M. and Muir, D.C.G. and Lindeman, D. and Strub, R. and Young, R.F. and Grewer, D.M. and Whittal, R.M. and Fedorak, P.M. and Birkholz, D.A. and Hindle, R. and Reisdorph, R. and Wang, X. and Kasperski, K.L. and Hamilton, C. and Woudneh, M. and Wang, G. and Loescher, B. and Farwell, A. and Dixon, D.G. and Ross, M. and Dos Santos Pereira, A. and King, E. and Barrow, M.P. and Fahlman, B. and Bailey, J. and McMartin, D.W. and Borchers, C.H. and Ryan, C.H. and Toor, N.S. and Gillis, H.M. and Zuin, L. and Bickerton, G. and McMaster, M. and Sverko, E. and Shang, D. and Wilson, L.D. and Wrona, F.J.},\n doi = {10.1080/10934529.2013.776332},\n journal = {Journal of Environmental Science and Health - Part A Toxic/Hazardous Substances and Environmental Engineering},\n number = {10}\n}

\n

\n\n\n

\n This article provides a review of the routine methods currently utilized for total naphthenic acid analyses. There is a growing need to develop chemical methods that can selectively distinguish compounds found within industrially derived oil sands process affected waters (OSPW) from those derived from the natural weathering of oil sands deposits. Attention is thus given to the characterization of other OSPW components such as oil sands polar organic compounds, PAHs, and heavy metals along with characterization of chemical additives such as polyacrylamide polymers and trace levels of boron species. Environmental samples discussed cover the following matrices: OSPW containments, on-lease interceptor well systems, on-and off-lease groundwater, and river and lake surface waters. There are diverse ranges of methods available for analyses of total naphthenic acids. However, there is a need for inter-laboratory studies to compare their accuracy and precision for routine analyses. Recent advances in high-and medium-resolution mass spectrometry, concomitant with comprehensive mass spectrometry techniques following multi-dimensional chromatography or ion-mobility separations, have allowed for the speciation of monocarboxylic naphthenic acids along with a wide range of other species including humics. The distributions of oil sands polar organic compounds, particularly the sulphur containing species (i.e., OxS and OxS2) may allow for distinguishing sources of OSPW. The ratios of oxygen-(i.e., Ox) and nitrogen-containing species (i.e., NOx, and N2Ox) are useful for differentiating organic components derived from OSPW from natural components found within receiving waters. Synchronous fluorescence spectroscopy also provides a powerful screening technique capable of quickly detecting the presence of aromatic organic acids contained within oil sands naphthenic acid mixtures. Synchronous fluorescence spectroscopy provides diagnostic profiles for OSPW and potentially impacted groundwater that can be compared against reference groundwater and surface water samples. Novel applications of X-ray absorption near edge spectroscopy (XANES) are emerging for speciation of sulphur-containing species (both organic and inorganic components) as well as industrially derived boron-containing species. There is strong potential for an environmental forensics application of XANES for chemical fingerprinting of weathered sulphur-containing species and industrial additives in OSPW. © 2013 Taylor & Francis Group, LLC.\n

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\n \n 2012\n \n \n (3)\n \n \n

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\n \n\n \n \n \n \n \n Determination of types and binding sites of advanced glycation end products for substance P.\n \n \n \n\n\n \n Lopez-Clavijo, A.; Barrow, M.; Rabbani, N.; Thornalley, P.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 84(24). 2012.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

\n

@article{\n title = {Determination of types and binding sites of advanced glycation end products for substance P},\n type = {article},\n year = {2012},\n volume = {84},\n id = {0e665a35-0553-361c-b687-b4b5b2f12f0f},\n created = {2019-02-14T18:15:55.274Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.274Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Glycation by endogenous dicarbonyl metabolites such as glyoxal is an important spontaneous post-translational (PTM) modification of peptides and proteins associated with structural and functional impairment. The aim of this study was to investigate types and site of PTM of glyoxal-derived advanced glycation end-products-in the neuropeptide substance P by ultrahigh-resolution Fourier transform ion cyclotron resonance (FTICR), mass spectrometry, and tandem mass spectrometry (MS/MS) experiments. The main site of PTM by glyoxal was the side chain guanidine moiety of the arginine residue. Binding site identification has been achieved by electron capture dissociation, double-resonance electron capture dissociation, and collision-activated dissociation, with assignment of the modified amino acid residue with mass error <1 ppm. © 2012 American Chemical Society.},\n bibtype = {article},\n author = {Lopez-Clavijo, A.F. and Barrow, M.P. and Rabbani, N. and Thornalley, P.J. and O'Connor, P.B.},\n doi = {10.1021/ac301583d},\n journal = {Analytical Chemistry},\n number = {24}\n}

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\n\n\n\n\n\n

\n\n\n

\n \n\n \n \n \n \n \n Absorption-mode: The next generation of Fourier transform mass spectra.\n \n \n \n\n\n \n Qi, Y.; Barrow, M.; Li, H.; Meier, J.; Van Orden, S.; Thompson, C.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 84(6). 2012.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Absorption-mode: The next generation of Fourier transform mass spectra},\n type = {article},\n year = {2012},\n volume = {84},\n id = {c4b0cd6c-ec75-3504-999b-4fa47245ee0c},\n created = {2019-02-14T18:15:55.646Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.646Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The Fourier transform spectrum can be presented in the absorption-mode (commonly used in FT-NMR), magnitude-mode (FT-ICR), and power-mode (engineering applications). As is routinely used in FT-NMR, it is well-known that the absorption-mode display gives a much narrower peak shape which greatly improves the spectrum; recently, the successful solution of the phase equation allowed broadband phase correction which makes it possible to apply the absorption-mode routinely in FT-ICR. With the empirical evidence provided herein, it has been confirmed that in addition to the improvement on resolving power, compared to the conventional magnitude-mode, the new absorption-mode improves the signal-to-noise ratio (S/N) of a spectrum by 1.4-fold and can improve the mass accuracy up to 2-fold with no extra cost in instrumentation. Therefore, it is worthwhile to apply and promote absorption-mode in routine FT-ICR experiments. © 2012 American Chemical Society.},\n bibtype = {article},\n author = {Qi, Y. and Barrow, M.P. and Li, H. and Meier, J.E. and Van Orden, S.L. and Thompson, C.J. and O'Connor, P.B.},\n doi = {10.1021/ac3000122},\n journal = {Analytical Chemistry},\n number = {6}\n}

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\n \n\n \n \n \n \n \n Absorption-mode spectra on the dynamically harmonized Fourier transform ion cyclotron resonance cell.\n \n \n \n\n\n \n Qi, Y.; Witt, M.; Jertz, R.; Baykut, G.; Barrow, M.; Nikolaev, E.; and O'Connor, P.\n\n\n \n\n\n\n Rapid Communications in Mass Spectrometry, 26(17). 2012.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Absorption-mode spectra on the dynamically harmonized Fourier transform ion cyclotron resonance cell},\n type = {article},\n year = {2012},\n volume = {26},\n id = {3b6e63a0-e026-3ac1-9d4e-b83de341d89f},\n created = {2019-02-14T18:15:55.891Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.891Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {RATIONALE The recently designed dynamically harmonized Fourier transform ion cyclotron resonance (FT-ICR) cell creates a more harmonized electric field for the detection of the cyclotron motion of ions and prolongs the ion transient from seconds to minutes. In order to achieve its best performance, phase correction was applied in the spectra, and new advantages of the absorption-mode were revealed. METHODS Spectra were acquired from both simple standard and complex mixtures using either narrowband or broadband mode, and the data were processed to compare the performance of the spectra in magnitude and absorption-mode. RESULTS The research shows that phase correction works well with data from Nikolaev's new cell, which produces the maximum improvement in resolving power (2×), and improves the match with the theoretical intensities of the isotopic peaks. In addition, the harmonic peaks can be diagnosed immediately in the absorption-mode. CONCLUSIONS The manuscript demonstrates absorption-mode spectra from Nikolaev's ICR cell, which will be of interest to the community. The improved relative peak intensities and immediate identification of harmonic peaks will facilitate data interpretation. Copyright © 2012 John Wiley & Sons, Ltd.},\n bibtype = {article},\n author = {Qi, Y. and Witt, M. and Jertz, R. and Baykut, G. and Barrow, M.P. and Nikolaev, E.N. and O'Connor, P.B.},\n doi = {10.1002/rcm.6311},\n journal = {Rapid Communications in Mass Spectrometry},\n number = {17}\n}

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\n \n 2011\n \n \n (4)\n \n \n

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\n \n\n \n \n \n \n \n Salting-out effects on the characterization of naphthenic acids from Athabasca oil sands using electrospray ionization.\n \n \n \n\n\n \n Headley, J.; Barrow, M.; Peru, K.; and Derrick, P.\n\n\n \n\n\n\n Journal of Environmental Science and Health - Part A Toxic/Hazardous Substances and Environmental Engineering, 46(8). 2011.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Salting-out effects on the characterization of naphthenic acids from Athabasca oil sands using electrospray ionization},\n type = {article},\n year = {2011},\n keywords = {Electrospray,Mass spectrometry,Naphthenic acids,Oil sands acids,Salt effects},\n volume = {46},\n id = {9fb705a2-501b-3076-a012-7095062d5d65},\n created = {2019-02-14T18:15:54.906Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.906Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {There is growing interest in the mass spectrometric characterization of oil sands acids present in natural waters and contaminated soils. This interest stems from efforts to isolate the principal toxic components of oil sands acid extractable organics in aquatic environment. Salting-out effects are demonstrated for nanospray ionization mass spectra of Athabasca oil sands acid extractable organics (naphthenic acids), using Fourier transformion cyclotron resonance (FT-ICR)mass spectrometry. The differences in spectra obtained for the sodium naphthenates in dichloromethane/acetonitrile cosolvents compared to spectra obtained in the absence of saturated sodium chloride salts, are used here as a surrogate to indicate the more bioavailable or toxic components in natural waters. Whereas, monocarboxylic compounds (CnH2n+ZO2) were prevalent in the Z = -4, -6, and -12 (2, 3 and 6-ring naphthenic acids respectively) family in the carbon number range of 13 to 19 in the dichloromethane/acetonitrile cosolvent systems, salting-out effects resulted in a general enhancement of Z= -4 species, relative to others. Likewise, the shift in relative intensities of species containing O1, O3, O4, O2S and O3S was dramatic for systems with and without saturated salts present. The O4and O3S species for example, were prevalent in the dichloromethane/ acetonitrile cosolvent but were non-detected in the presence of saturated salts. Interactions of oil sands acids with salts are expected to occur in oil sands processed waters and natural saline waters. As evident by the distribution of species observed, salting-out effects will play a major role in limiting the bioavailability of oil sands acids in aquatic systems. Copyright © Taylor & Francis Group, LLC.},\n bibtype = {article},\n author = {Headley, J.V. and Barrow, M.P. and Peru, K. and Derrick, P.J.},\n doi = {10.1080/10934529.2011.579857},\n journal = {Journal of Environmental Science and Health - Part A Toxic/Hazardous Substances and Environmental Engineering},\n number = {8}\n}

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\n \n\n \n \n \n \n \n Variation of the fourier transform mass spectra phase function with experimental parameters.\n \n \n \n\n\n \n Qi, Y.; Barrow, M.; Van Orden, S.; Thompson, C.; Li, H.; Perez-Hurtado, P.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 83(22). 2011.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Variation of the fourier transform mass spectra phase function with experimental parameters},\n type = {article},\n year = {2011},\n volume = {83},\n id = {1e8976f3-eefe-3188-ae78-a28ce5b98830},\n created = {2019-02-14T18:15:55.599Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.599Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {It has been known for almost 40 years that phase correction of Fourier transform ion cyclotron resonance (FTICR) data can generate an absorption-mode spectrum with much improved peak shape compared to the conventional magnitude-mode. However, research on phasing has been slow due to the complexity of the phase-wrapping problem. Recently, the method for phasing a broadband FTICR spectrum has been solved in the MS community which will surely resurrect this old topic. This paper provides a discussion on the data processing procedure of phase correction and features of the phase function based on both a mathematical treatment and experimental data. Finally, it is shown that the same phase function can be optimized by adding correction factors and can be applied from one experiment to another with different instrument parameters, regardless of the sample measured. Thus, in the vast majority of cases, the phase function needs to be calculated just once, whenever the instrument is calibrated. © 2011 American Chemical Society.},\n bibtype = {article},\n author = {Qi, Y. and Barrow, M.P. and Van Orden, S.L. and Thompson, C.J. and Li, H. and Perez-Hurtado, P. and O'Connor, P.B.},\n doi = {10.1021/ac2017585},\n journal = {Analytical Chemistry},\n number = {22}\n}

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\n \n\n \n \n \n \n \n Use of top-down and bottom-up fourier transform ion cyclotron resonance mass spectrometry for mapping calmodulin sites modified by platinum anticancer drugs.\n \n \n \n\n\n \n Li, H.; Lin, T.; Van Orden, S.; Zhao, Y.; Barrow, M.; Pizarro, A.; Qi, Y.; Sadler, P.; and O'Connor, P.\n\n\n \n\n\n\n Analytical Chemistry, 83(24). 2011.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Use of top-down and bottom-up fourier transform ion cyclotron resonance mass spectrometry for mapping calmodulin sites modified by platinum anticancer drugs},\n type = {article},\n year = {2011},\n volume = {83},\n id = {36fb26cf-a1e4-3159-8986-6484cc3ed444},\n created = {2019-02-14T18:15:56.379Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.379Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Calmodulin (CaM) is a highly conserved, ubiquitous, calcium-binding protein; it binds to and regulates many different protein targets, thereby functioning as a calcium sensor and signal transducer. CaM contains 9 methionine (Met), 1 histidine (His), 17 aspartic acid (Asp), and 23 glutamine acid (Glu) residues, all of which can potentially react with platinum compounds; thus, one-third of the CaM sequence is a possible binding target of platinum anticancer drugs, which represents a major challenge for identification of specific platinum modification sites. Here, top-down electron capture dissociation (ECD) was used to elucidate the transition metal-platinum(II) modification sites. By using a combination of top-down and bottom-up mass spectrometric (MS) approaches, 10 specific binding sites for mononuclear complexes, cisplatin and [Pt(dien)Cl]Cl, and dinuclear complex [cis-PtCl 2(NH 3) 2(μ-NH 2(CH 2) 4NH 2)] on CaM were identified. High resolution MS of cisplatin-modified CaM revealed that cisplatin mainly targets Met residues in solution at low molar ratios of cisplatin-CaM (2:1), by cross-linking Met residues. At a high molar ratio of cisplatin:CaM (8:1), up to 10 platinum(II) bind to Met, Asp, and Glu residues. [cis-PtCl 2(NH 3) 2(μ-NH 2(CH 2) 4NH 2)] forms mononuclear adducts with CaM. The alkanediamine linker between the two platinum centers dissociates due to a trans-labilization effect. [Pt(dien)Cl]Cl forms Pt(dien) 2+ adducts with CaM, and the preferential binding sites were identified as Met51, Met71, Met72, His107, Met109, Met124, Met144, Met145, Glu45 or Glu47, and Asp122 or Glu123. The binding of these complexes to CaM, particularly when binding involves loss of all four original ligands, is largely irreversible which could result in their failure to reach the target DNA or be responsible for unwanted side-effects during chemotherapy. Additionally, the cross-linking of cisplatin to CaM might lead to the loss of the biological function of CaM or CaM-Ca 2+ due to limiting the flexibility of the CaM or CaM-Ca 2+ complex to recognize target proteins or blocking the binding region of target proteins to CaM. © 2011 American Chemical Society.},\n bibtype = {article},\n author = {Li, H. and Lin, T.-Y. and Van Orden, S.L. and Zhao, Y. and Barrow, M.P. and Pizarro, A.M. and Qi, Y. and Sadler, P.J. and O'Connor, P.B.},\n doi = {10.1021/ac202267g},\n journal = {Analytical Chemistry},\n number = {24}\n}

\n

\n\n\n

\n Calmodulin (CaM) is a highly conserved, ubiquitous, calcium-binding protein; it binds to and regulates many different protein targets, thereby functioning as a calcium sensor and signal transducer. CaM contains 9 methionine (Met), 1 histidine (His), 17 aspartic acid (Asp), and 23 glutamine acid (Glu) residues, all of which can potentially react with platinum compounds; thus, one-third of the CaM sequence is a possible binding target of platinum anticancer drugs, which represents a major challenge for identification of specific platinum modification sites. Here, top-down electron capture dissociation (ECD) was used to elucidate the transition metal-platinum(II) modification sites. By using a combination of top-down and bottom-up mass spectrometric (MS) approaches, 10 specific binding sites for mononuclear complexes, cisplatin and [Pt(dien)Cl]Cl, and dinuclear complex [cis-PtCl 2(NH 3) 2(μ-NH 2(CH 2) 4NH 2)] on CaM were identified. High resolution MS of cisplatin-modified CaM revealed that cisplatin mainly targets Met residues in solution at low molar ratios of cisplatin-CaM (2:1), by cross-linking Met residues. At a high molar ratio of cisplatin:CaM (8:1), up to 10 platinum(II) bind to Met, Asp, and Glu residues. [cis-PtCl 2(NH 3) 2(μ-NH 2(CH 2) 4NH 2)] forms mononuclear adducts with CaM. The alkanediamine linker between the two platinum centers dissociates due to a trans-labilization effect. [Pt(dien)Cl]Cl forms Pt(dien) 2+ adducts with CaM, and the preferential binding sites were identified as Met51, Met71, Met72, His107, Met109, Met124, Met144, Met145, Glu45 or Glu47, and Asp122 or Glu123. The binding of these complexes to CaM, particularly when binding involves loss of all four original ligands, is largely irreversible which could result in their failure to reach the target DNA or be responsible for unwanted side-effects during chemotherapy. Additionally, the cross-linking of cisplatin to CaM might lead to the loss of the biological function of CaM or CaM-Ca 2+ due to limiting the flexibility of the CaM or CaM-Ca 2+ complex to recognize target proteins or blocking the binding region of target proteins to CaM. © 2011 American Chemical Society.\n

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\n \n\n \n \n \n \n \n Preliminary fingerprinting of Athabasca oil sands polar organics in environmental samples using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry.\n \n \n \n\n\n \n Headley, J.; Barrow, M.; Peru, K.; Fahlman, B.; Frank, R.; Bickerton, G.; McMaster, M.; Parrott, J.; and Hewitt, L.\n\n\n \n\n\n\n Rapid Communications in Mass Spectrometry, 25(13). 2011.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Preliminary fingerprinting of Athabasca oil sands polar organics in environmental samples using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry},\n type = {article},\n year = {2011},\n volume = {25},\n id = {3dc9b37a-4d33-3932-a554-eb8f7c6df24d},\n created = {2019-02-14T18:15:56.441Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.441Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {There is a growing need to develop analytical methods that can distinguish compounds found within industrially derived oil sands process water (OSPW) from those derived from natural weathering of oil sands deposits. This is a difficult challenge as possible leakage beyond tailings pond containments will probably be in the form of mixtures of water-soluble organics that may be similar to those leaching naturally into aquatic environments. We have evaluated the potential of negative ion electrospray ionization high-resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) for comparing oil sands polar organics from tailing ponds, interceptor wells, groundwater, river and lake surface waters. Principal component analysis was performed for all species observed. which included the O2 class (often assumed to be monocarbxoylic naphthenic acids) along with a wide range of other species including humic substances in the river and lake samples: On where n = 1-16; NOn and N2On where n = 1-13; and O nS and OnS2 where n = 1-10 and 1-8, respectively. A broad range of species was investigated because classical naphthenic acids can be a small fraction of the 'organics' detected in the polar fraction of OSPW, river water and groundwater. Aquatic toxicity and environmental chemistry are attributed to the total organics (not only the classical naphthenic acids). The distributions of the oil sands polar organics, particularly the sulfur-containing species, OnS and O nS2, may have potential for distinguishing sources of OSPW. The ratios of species containing On along with nitrogen-containing species: NOn, and N2On, were useful for differentiating organic components derived from OSPW from those found in river and lake waters. Further application of the FTICRMS technique for a diverse range of OSPW of varying ages and composition, as well as the surrounding groundwater wells, may be critical in assessing whether leakage from industrial sources to natural waters is occurring. Copyright © 2011 John Wiley & Sons, Ltd.},\n bibtype = {article},\n author = {Headley, J.V. and Barrow, M.P. and Peru, K.M. and Fahlman, B. and Frank, R.A. and Bickerton, G. and McMaster, M.E. and Parrott, J. and Hewitt, L.M.},\n doi = {10.1002/rcm.5062},\n journal = {Rapid Communications in Mass Spectrometry},\n number = {13}\n}

\n

\n\n\n

\n There is a growing need to develop analytical methods that can distinguish compounds found within industrially derived oil sands process water (OSPW) from those derived from natural weathering of oil sands deposits. This is a difficult challenge as possible leakage beyond tailings pond containments will probably be in the form of mixtures of water-soluble organics that may be similar to those leaching naturally into aquatic environments. We have evaluated the potential of negative ion electrospray ionization high-resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) for comparing oil sands polar organics from tailing ponds, interceptor wells, groundwater, river and lake surface waters. Principal component analysis was performed for all species observed. which included the O2 class (often assumed to be monocarbxoylic naphthenic acids) along with a wide range of other species including humic substances in the river and lake samples: On where n = 1-16; NOn and N2On where n = 1-13; and O nS and OnS2 where n = 1-10 and 1-8, respectively. A broad range of species was investigated because classical naphthenic acids can be a small fraction of the 'organics' detected in the polar fraction of OSPW, river water and groundwater. Aquatic toxicity and environmental chemistry are attributed to the total organics (not only the classical naphthenic acids). The distributions of the oil sands polar organics, particularly the sulfur-containing species, OnS and O nS2, may have potential for distinguishing sources of OSPW. The ratios of species containing On along with nitrogen-containing species: NOn, and N2On, were useful for differentiating organic components derived from OSPW from those found in river and lake waters. Further application of the FTICRMS technique for a diverse range of OSPW of varying ages and composition, as well as the surrounding groundwater wells, may be critical in assessing whether leakage from industrial sources to natural waters is occurring. Copyright © 2011 John Wiley & Sons, Ltd.\n

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\n \n 2010\n \n \n (2)\n \n \n

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\n \n\n \n \n \n \n \n Petroleomics: Study of the old and the new.\n \n \n \n\n\n \n Barrow, M.\n\n\n \n\n\n\n Biofuels, 1(5). 2010.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

\n

@article{\n title = {Petroleomics: Study of the old and the new},\n type = {article},\n year = {2010},\n volume = {1},\n id = {69a2f109-3d8c-378b-8f14-2fe9e8c41970},\n created = {2019-02-14T18:15:54.471Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.471Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {Barrow, M.P.},\n doi = {10.4155/bfs.10.55},\n journal = {Biofuels},\n number = {5}\n}

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\n \n\n \n \n \n \n \n Athabasca oil sands process water: Characterization by atmospheric pressure photoionization and electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry.\n \n \n \n\n\n \n Barrow, M.; Witt, M.; Headley, J.; and Peru, K.\n\n\n \n\n\n\n Analytical Chemistry, 82(9). 2010.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

\n

@article{\n title = {Athabasca oil sands process water: Characterization by atmospheric pressure photoionization and electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry},\n type = {article},\n year = {2010},\n volume = {82},\n id = {604290d7-8543-33f8-b84c-812623bd87f0},\n created = {2019-02-14T18:15:54.861Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.861Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The Athabasca oil sands in Canada are a less conventional source of oil which have seen rapid development. There are concerns about the environmental impact, with particular respect to components in oil sands process water which may enter the aquatic ecosystem. Naphthenic acids have been previously targeted for study, due to their implications in toxicity toward aquatic wildlife, but it is believed that other components, too, contribute toward the potential toxicity of the oil sands process water. When mass spectrometry is used, it is necessary to use instrumentation with a high resolving power and mass accuracy when studying complex mixtures, but the technique has previously been hindered by the range of compounds that have been accessible via common ionization techniques, such as electrospray ionization. The research described here applied Fourier transform ion cyclotron resonance mass spectrometry in conjunction with electrospray ionization and atmospheric pressure photoionization, in both positive-ion and negative-ion modes, to the characterization of oil sands process water for the first time. The results highlight the need for broader characterization when investigating toxic components within oil sands process water. © 2010 American Chemical Society.},\n bibtype = {article},\n author = {Barrow, M.P. and Witt, M. and Headley, J.V. and Peru, K.M.},\n doi = {10.1021/ac100103y},\n journal = {Analytical Chemistry},\n number = {9}\n}

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\n \n 2009\n \n \n (3)\n \n \n

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\n \n\n \n \n \n \n \n Data visualization for the characterization of naphthenic acids within petroleum samples.\n \n \n \n\n\n \n Barrow, M.; Headley, J.; Peru, K.; and Derrick, P.\n\n\n \n\n\n\n Energy and Fuels, 23(5). 2009.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Data visualization for the characterization of naphthenic acids within petroleum samples},\n type = {article},\n year = {2009},\n volume = {23},\n id = {cdd3e293-791e-36b7-9f75-eb85be17cff0},\n created = {2019-02-14T18:15:54.738Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.738Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Fourier transform ion cyclotron resonance mass spectrometry has made a significant contribution to the characterization of naphthenic acids in petroleum samples. The characterization of naphthenic acids is of particular interest due to their believed involvement in corrosion and deposit formation, as well as their toxicity toward aquatic organisms. Analysis of a complex mixture, such as a petroleum sample, can present challenges in terms of data analysis and visualization. A variety of graphical methods for representing the data are evaluated, and the use of a heat map, a method primarily used within molecular biology, is highlighted. An Athabasca oil sands sample was characterized and compounds of the empirical formula CnH 2n+zOx, where x = 2-5, were observed. The range of oxygen content is of particular relevance in light of other research, which has shown that the total acid number of a petroleum sample is not a reliable method for evaluating the acid content, as not all of the acids are monoprotic. © 2009 American Chemical Society.},\n bibtype = {article},\n author = {Barrow, M.P. and Headley, J.V. and Peru, K.M. and Derrick, P.J.},\n doi = {10.1021/ef800985z},\n journal = {Energy and Fuels},\n number = {5}\n}

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\n \n\n \n \n \n \n \n Mass spectrometric characterization of naphthenic acids in environmental samples: A review.\n \n \n \n\n\n \n Headley, J.; Peru, K.; and Barrow, M.\n\n\n \n\n\n\n Mass Spectrometry Reviews, 28(1). 2009.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Mass spectrometric characterization of naphthenic acids in environmental samples: A review},\n type = {article},\n year = {2009},\n keywords = {Characterization,Environment,Mass spectrometry,Naphthenic acids,Oil sands},\n volume = {28},\n id = {07c12671-9c35-3ad1-96f1-75affeb6e526},\n created = {2019-02-14T18:15:54.804Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.804Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {There is a growing need to develop mass spectrometric methods for the characterization of oil sands naphthenic acids (structural formulae described by CnH2n+zO2 where n is the number of carbon atoms and "z" is referred to as the "hydrogen deficiency" and is equal to zero, or is a negative, even integer) present in environmental samples. This interest stems from the need to better understand their contribution to the total acid number of oil sands acids; along with assessing their toxicity in aquatic environments. Negative-ion electrospray ionization has emerged as the analytical technique of choice. For infusion samples, matrix effects are particularly evident for quantification in the presence of salts and coelutants. However, such effects can be minimized for methods that employ chromatographic separation prior to mass spectrometry (MS) detection. There have been several advances for accurate identification of classes of naphthenic acid components that employ a range of MS hyphenated techniques. General trends measured for degradation of the NAs in the environment appear to be similar to those obtained with either low- or high-resolution MS. Future MS research will likely focus on (i) development of more reliable quantitative methods that use chromatography and internal standards, (ii) the utility of representative model naphthenic acids as surrogates for the complex NA mixtures, and (iii) development of congener-specific analysis of the principal toxic components. © 2008 Wiley Periodicals, Inc.},\n bibtype = {article},\n author = {Headley, J.V. and Peru, K.M. and Barrow, M.P.},\n doi = {10.1002/mas.20185},\n journal = {Mass Spectrometry Reviews},\n number = {1}\n}

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\n \n\n \n \n \n \n \n Characterization of naphthenic acid singly charged noncovalent dimers and their dependence on the accumulation time within a hexapole in fourier transform ion cyclotron resonance mass spectrometry.\n \n \n \n\n\n \n Da Campo, R.; Barrow, M.; Shepherd, A.; Salisbury, M.; and Derrick, P.\n\n\n \n\n\n\n Energy and Fuels, 23(11). 2009.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

\n

@article{\n title = {Characterization of naphthenic acid singly charged noncovalent dimers and their dependence on the accumulation time within a hexapole in fourier transform ion cyclotron resonance mass spectrometry},\n type = {article},\n year = {2009},\n volume = {23},\n id = {d255c62d-d809-301c-b0ca-385c96684cf1},\n created = {2019-02-14T18:15:55.084Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.084Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Naphthenic acids are believed to be responsible for a number of unwanted phenomena occurring during the processing and transport of crude oil, such as pipeline corrosion and precipitation of calcium salts. In this paper, Fourier transform ion cyclotron resonance mass spectrometry is used to analyze a mixture of naphthenic acids. Naphthenic acids have been shown to form multimers, and the study of multimer association could lead to a better understanding of naphthenic acid phase behavior in crude oil production systems. The dependence of the signal intensity of such aggregates on the accumulation time within the ion source hexapole has been studied, and it has been highlighted that such a dependence suggests a noncovalent interaction as the primary cause for aggregation. Thiswould account for the decrease in signal intensitywith accumulation time as a result of the increasing chance of undergoing collisional dissociation. The nature, role and behaviour of naphthenic acid dimers may be better understood by the application of mass spectrometry and this has potential to be applied to samples of importance to the oil industry.},\n bibtype = {article},\n author = {Da Campo, R. and Barrow, M.P. and Shepherd, A.G. and Salisbury, M. and Derrick, P.J.},\n doi = {10.1021/ef900594d},\n journal = {Energy and Fuels},\n number = {11}\n}

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\n \n 2008\n \n \n (1)\n \n \n

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\n \n\n \n \n \n \n \n Electrospray ionisation source incorporating electrodynamic ion focusing and conveying.\n \n \n \n\n\n \n Colburn, A.; Barrow, M.; Gill, M.; Giannakopulos, A.; and Derrick, P.\n\n\n \n\n\n\n In Physics Procedia, volume 1, 2008. \n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n\n\n\n

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@inproceedings{\n title = {Electrospray ionisation source incorporating electrodynamic ion focusing and conveying},\n type = {inproceedings},\n year = {2008},\n keywords = {Electrodynamic ion focusing,Electrospray ionisation source,Mass spectrometer},\n volume = {1},\n issue = {1},\n id = {fa225cff-0dec-39a4-8e67-6b7840cb5c8a},\n created = {2019-02-14T18:15:55.136Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.136Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The control and transmission of charged entities in the intermediate to high pressure regime is of primary importance in areas such as atmospheric pressure ionisation. In an electrospray ionisation source where small apertures separate differentially pumped vacuum regions in the inlet systems to mass spectrometers, a large proportion of the available ion current is lost to the surrounding electrode structures. A new electrospray ionisation source, incorporating electrodynamic focusing and conveying of charged entities in two vacuum regions is described. The new source design incorporates ion accumulation and pulsed extraction to allow application in techniques such as Fourier Transform Ion Cyclotron Resonance and orthogonal time-of-flight where a pulsed ion source in required. The design of the new source is described and preliminary experimental results using an orthogonal time-of-flight configuration are presented. © 2008 Elsevier B.V. All rights reserved.},\n bibtype = {inproceedings},\n author = {Colburn, A.W. and Barrow, M.P. and Gill, M.C. and Giannakopulos, A.E. and Derrick, P.J.},\n doi = {10.1016/j.phpro.2008.07.077},\n booktitle = {Physics Procedia}\n}

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\n \n 2007\n \n \n (1)\n \n \n

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\n \n\n \n \n \n \n \n Characterization of naphthenic acids from athabasca oil sands using electrospray ionization: The significant influence of solvents.\n \n \n \n\n\n \n Headley, J.; Peru, K.; Barrow, M.; and Derrick, P.\n\n\n \n\n\n\n Analytical Chemistry, 79(16). 2007.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Characterization of naphthenic acids from athabasca oil sands using electrospray ionization: The significant influence of solvents},\n type = {article},\n year = {2007},\n volume = {79},\n id = {a840b058-e313-31dc-82a2-e7291a1b4c5e},\n created = {2019-02-14T18:15:54.525Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.525Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {There is a need to develop routine and rugged methods for the characterization of oil sands naphthenic acids present in natural waters and contaminated soils. Mass spectra of naphthenic acids, obtained using a variant of electrospray ionization coupled with a Fourier transform ion cyclotron resonance mass spectrometer, are shown here to vary greatly, reflecting their dependence on solubilities of the acids in organic solvents. The solubilities of components in, for example, 1-octanol (similar solvent to fatty tissue) compared to polar solvents such as methanol or acetonitrile are used here as a surrogate to indicate the more bioavailable or toxic components of naphthenic acids in natural waters. Monocarboxylic compounds (CnH 2n+zO2) in the z = -4, -6, and -12 (2-, 3-, and 6-ring naphthenic acids, respectively) family in the carbon number range of 13-19 were prevalent in all solvent systems. The surrogate method is intended to serve as a guide in the isolation of principle toxic components, which in turn supports efforts to remediate oil sands contaminated soils and groundwater. © 2007 American Chemical Society.},\n bibtype = {article},\n author = {Headley, J.V. and Peru, K.M. and Barrow, M.P. and Derrick, P.J.},\n doi = {10.1021/ac070905w},\n journal = {Analytical Chemistry},\n number = {16}\n}

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\n \n 2005\n \n \n (3)\n \n \n

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\n \n\n \n \n \n \n \n Principles of Fourier transform ion cyclotron resonance mass spectrometry and its application in structural biology.\n \n \n \n\n\n \n Barrow, M.; Burkitt, W.; and Derrick, P.\n\n\n \n\n\n\n Analyst, 130(1). 2005.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Principles of Fourier transform ion cyclotron resonance mass spectrometry and its application in structural biology},\n type = {article},\n year = {2005},\n volume = {130},\n id = {c21bae4e-0ba3-30f4-9180-71606f19ef1c},\n created = {2019-02-14T18:15:55.039Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.039Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry has become increasingly significant within recent years. The inherently ultra-high resolution and mass accuracy allow unequivocal assignments of chemical formulae to be made and further structural elucidation can be conducted through the utilization of tandem mass spectrometry techniques. With the advent of electrospray ionization (ESI), FT-ICR mass spectrometry has become a powerful tool for the investigation of biological macromolecules, such as the study of non-covalent interactions of proteins. In this article, the basic principles are highlighted, some of the techniques employed are described and examples of applications are provided, with particular respect being paid to the field of characterization of biomolecules.},\n bibtype = {article},\n author = {Barrow, M.P. and Burkitt, W.I. and Derrick, P.J.},\n doi = {10.1039/b403880k},\n journal = {Analyst},\n number = {1}\n}

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\n \n\n \n \n \n \n \n Reactions of nitric oxide on Rh6⁺clusters: Abundant chemistry and evidence of structural isomers.\n \n \n \n\n\n \n Ford, M.; Anderson, M.; Barrow, M.; Woodruff, D.; Drewello, T.; Derrick, P.; and Mackenzie, S.\n\n\n \n\n\n\n Physical Chemistry Chemical Physics, 7(5). 2005.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Reactions of nitric oxide on Rh<inf>6</inf><sup>+</sup>clusters: Abundant chemistry and evidence of structural isomers},\n type = {article},\n year = {2005},\n volume = {7},\n id = {1b3f33d5-555c-36e4-9195-f56dda7fd806},\n created = {2019-02-14T18:15:55.408Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.408Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {We report the first results of a new instrument for the study of the reactions of naked metal cluster ions using techniques developed by Professor Bondybey to whom this issue is dedicated. Rh6+ions have been produced using a laser vaporization source and injected into a 3 T Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer where they are exposed to a low pressure (< 10-8mbar) of nitric oxide, NO. This system exhibits abundant chemistry, the first stages of which we interpret as involving the dissociative chemisorption of multiple NO molecules, followed by the liberation of molecular nitrogen. This yields key intermediates such as [Rh6O2]+and [Rh6O4]+. The formation of the latter, after adsorption of four NO molecules, marks a change in the chemistry observed with further NO molecules adsorbed (presumably molecularly) without further N2evolution until saturation is apparently reached with the [Rh6O4(NO)7]+species. We analyse the data in terms of a simple 12-stage reaction mechanism, and we report the relative rate constants for each step. The trends in reactivity are assessed in terms of conceivable structures and the results are discussed where appropriate by comparison with extended surface studies of the same system. Particular attention is paid to the first step in the reaction (Rh6++ NO → [Rh6NO]+) which exhibits distinctly bi-exponential kinetics, an observation we interpret as evidence for two different structural isomers of the Rh6+cluster with one reacting more than an order of magnitude faster than the other. © The Owner Societies 2005.},\n bibtype = {article},\n author = {Ford, M.S. and Anderson, M.L. and Barrow, M.P. and Woodruff, D.P. and Drewello, T. and Derrick, P.J. and Mackenzie, S.R.},\n doi = {10.1039/b415414b},\n journal = {Physical Chemistry Chemical Physics},\n number = {5}\n}

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\n \n\n \n \n \n \n \n In-plume thermodynamics of the MALDI generation of fluorofullerene anions.\n \n \n \n\n\n \n Streletskii, A.; Ioffe, I.; Kotsiris, S.; Barrow, M.; Drewello, T.; Strauss, S.; and Boltalina, O.\n\n\n \n\n\n\n Journal of Physical Chemistry A, 109(4). 2005.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {In-plume thermodynamics of the MALDI generation of fluorofullerene anions},\n type = {article},\n year = {2005},\n volume = {109},\n id = {0c93e1bb-5318-37b8-bce3-76ba0c36f1c9},\n created = {2019-02-14T18:15:55.537Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.537Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The mechanism of formation of fluorofullerene (FF) negative ions derived from the compounds C60F18, C60F36, and C60F48was studied by matrix-assisted laser desorption/ionization (MALDI) time-of-flight (ToF) mass spectrometry (MS). A combined experimental/theoretical approach provides compelling evidence of nondissociative, thermodynamically controlled electron transfer from matrix-derived negative ions to the FF analyte as the main secondary-ionization process. Consistent with this thermochemical model, analyte parent molecular ion yield and degree of fragmentation for a particular MALDI experiment was found to depend on the nature of the matrix material (the five matrices investigated were sulfur, trans-2-[3-4-tert-butylphenyl-2-methyl-2-propenylidene]malononitrile, 9-nitroanthracene, 2,6-bis((furan-2-yl)methylene)cyclohexanone, and 2,6-bis((thiophen-2-yl)methylene)cyclohexanone). For mixtures of C60Fncompounds with different n values and therefore different electron affinitites, unwanted electron-transfer reactions, which can lead to the suppression of C60Fn- ions with low n values, were successfully blocked for the first time by judicious choice of the matrix. Therefore, reliable qualitative MS analysis of FF mixtures with wide ranges of composition is now possible.},\n bibtype = {article},\n author = {Streletskii, A.V. and Ioffe, I.N. and Kotsiris, S.G. and Barrow, M.P. and Drewello, T. and Strauss, S.H. and Boltalina, O.V.},\n doi = {10.1021/jp0462431},\n journal = {Journal of Physical Chemistry A},\n number = {4}\n}

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\n \n 2004\n \n \n (3)\n \n \n

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\n \n \n

\n \n\n \n \n \n \n \n Fourier transform ion cyclotron resonance mass spectrometry of principal components in oilsands naphthenic acids.\n \n \n \n\n\n \n Barrow, M.; Headley, J.; Peru, K.; and Derrick, P.\n\n\n \n\n\n\n Journal of Chromatography A, 1058(1-2). 2004.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Fourier transform ion cyclotron resonance mass spectrometry of principal components in oilsands naphthenic acids},\n type = {article},\n year = {2004},\n keywords = {Accurate mass,Fourier transform ion cyclotron resonance,Mass spectrometry,Naphthenic acids,Oilsands,Ultra-high resolution},\n volume = {1058},\n id = {d1de6218-48b0-3c2e-9483-e99403a56af4},\n created = {2019-02-14T18:15:54.527Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.527Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Naphthenic acids present formidable challenges for the petroleum industry and are a growing concern in the aquatic environment. For example, these acids are responsible for corrosion of refinery equipment, leading to the incurrence of additional costs to the consumer, and are toxic to aquatic wildlife, making disposal and remediation of contaminated waters and sediments a significant problem. The detection and characterization of naphthenic acids is therefore of considerable importance. Fourier transform ion cyclotron resonance mass spectrometry is presented as a technique with inherently ultra-high mass accuracy and resolution, affording unequivocal assignments. The suitability of the technique for environmental applications is demonstrated to characterize two different commercial mixtures of naphthenic acids and one oilsands tailings pond sample. © 2004 Elsevier B.V. All rights reserved.},\n bibtype = {article},\n author = {Barrow, M.P. and Headley, J.V. and Peru, K.M. and Derrick, P.J.},\n doi = {10.1016/j.chroma.2004.08.082},\n journal = {Journal of Chromatography A},\n number = {1-2}\n}

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\n \n\n \n \n \n \n \n Electrospray ionization fourier transform ion cyclotron resonance mass spectrometry of human α-1-acid glycoprotein.\n \n \n \n\n\n \n Nagy, K.; Vékey, K.; Imre, T.; Ludányi, K.; Barrow, M.; and Derrick, P.\n\n\n \n\n\n\n Analytical Chemistry, 76(17). 2004.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Electrospray ionization fourier transform ion cyclotron resonance mass spectrometry of human α-1-acid glycoprotein},\n type = {article},\n year = {2004},\n volume = {76},\n id = {0c910730-d1ee-3158-b7f6-9cfd971c55d7},\n created = {2019-02-14T18:15:55.533Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.533Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The ultrahigh resolution and sensitivity of electrospray ionization Fourier transform ion cyclotron resonance (ESI-FTICR) mass spectrometry have for the first time been exploited for the characterization of highly sialylated glycoproteins, using human α-1-acid glycoprotein as the model compound. An alternative approach to the widely used high-performance liquid chromatography (HPLC) and matrix-assisted laser desorption/ionization (MALDI) assays is described. This new method does not require any enzymatic or chemical digestion (removal of sialyl groups or deglycosylation), chemical derivatization (introduction of chromophore groups), or preliminary chromatographic separation (HPLC or electrophoresis). Following ESI and accumulation of ions in a hexapole ion guide, ions are injected into the ICR cell. A selected mass window from the overall ion population is isolated and axialized prior to detection. After acquisition and Fourier transform of the transient signal the resulted spectrum is evaluated in order to determine the charge state of the detected ions and the isotope pattern of the measured protein glycoform. The presence of ions from the same glycoform with different charge states was confirmed. The advantages and limitations of the technique are discussed. Future prospects and possible applications are indicated.},\n bibtype = {article},\n author = {Nagy, K. and Vékey, K. and Imre, T. and Ludányi, K. and Barrow, M.P. and Derrick, P.J.},\n doi = {10.1021/ac040019a},\n journal = {Analytical Chemistry},\n number = {17}\n}

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\n \n\n \n \n \n \n \n Extraribosomal cyclic tetradepsipeptides beauverolides: Profiling and modeling the fragmentation pathways.\n \n \n \n\n\n \n Jegorov, A.; Paizs, B.; Kuzma, M.; Zabka, M.; Landa, Z.; Sulc, M.; Barrow, M.; and Havlicek, V.\n\n\n \n\n\n\n Journal of Mass Spectrometry, 39(8). 2004.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Extraribosomal cyclic tetradepsipeptides beauverolides: Profiling and modeling the fragmentation pathways},\n type = {article},\n year = {2004},\n keywords = {Beauveria,Beauverolide,Cyclodepsipeptide,Fungus,Paecilomyces,Peptide fragmentation pathways,Spore},\n volume = {39},\n id = {c532451b-ce6e-30fd-82c8-036cb7110d39},\n created = {2019-02-14T18:15:56.303Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.303Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Profiling of cyclic tetradepsipeptides beauverolides was tested as a chemotaxonomic tool for fungal strain identification/discrimination. Two new tetradepsipeptides, beauverolides Q and R, were characterized by tandem mass spectrometry. Specific elimination of 113 atomic mass units from both protonated and sodiated molecules of beauverolides is ubiquitous for all 12 most dominant congeners evaluated in this profiling study. Reconstruction of the total ion chromatogram, according to this neutral fragment release, was used for data filtering and selectivity enhancement. Selective ring opening and fragment ion formation of beauverolide I are discussed in detail utilizing high-level theoretical modeling of the fragmentation pathways. Copyright © 2004 John Wiley & Sons, Ltd.},\n bibtype = {article},\n author = {Jegorov, A. and Paizs, B. and Kuzma, M. and Zabka, M. and Landa, Z. and Sulc, M. and Barrow, M.P. and Havlicek, V.},\n doi = {10.1002/jms.674},\n journal = {Journal of Mass Spectrometry},\n number = {8}\n}

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\n \n 2003\n \n \n (1)\n \n \n

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\n \n \n

\n \n\n \n \n \n \n \n Determination of the nature of naphthenic acids present in crude oils using nanospray Fourier transform ion cyclotron resonance mass spectrometry: The continued battle against corrosion.\n \n \n \n\n\n \n Barrow, M.; McDonnell, L.; Feng, X.; Walker, J.; and Derrick, P.\n\n\n \n\n\n\n Analytical Chemistry, 75(4). 2003.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Determination of the nature of naphthenic acids present in crude oils using nanospray Fourier transform ion cyclotron resonance mass spectrometry: The continued battle against corrosion},\n type = {article},\n year = {2003},\n volume = {75},\n id = {e540b9f0-18a5-33cf-814d-0cd568ddc5ef},\n created = {2019-02-14T18:15:55.146Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.146Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Recent research has shown that the corrosivity of naphthenic acids is related to their molecular mass and that the "total acid number" (TAN), traditionally used as an indicator of the naphthenic acid content of an oil, is not as reliable as first believed. The presence of naphthenic acids in crude oils leads to the corrosion of oil refinery equipment, with the oil industry incurring costs that will ultimately be passed on to the consumer. With regard to these concerns, mass spectrometry has been increasingly applied to the investigation of the naphthenic acid content of crude oils. To ascertain the nature of the species present, however, it is necessary to utilize an ionization technique that does not result in fragmentation, ensuring the detection only of molecular species which provide useful information about the sample constitution. In the following investigation, negative ion mode nanospray Fourier transform ion cyclotron resonance (FTICR) mass spectrometry has been applied to the analysis of crude oil samples, providing insight into the different acidic species that were present. Use of the negative ion mode to allow the selective observation of the naphthenic acids and the inherent high mass accuracy and ultrahigh resolution of FTICR mass spectrometry ensure that this technique is very well suited to the characterization of naphthenic acids within a crude oil sample. Determination of the nature of the naphthenic acids present provides vital information, such as the acids' sizes and composition, which may be used in the battle against corrosion and also used to fingerprint samples from different oil fields.},\n bibtype = {article},\n author = {Barrow, M.P. and McDonnell, L.A. and Feng, X. and Walker, J. and Derrick, P.J.},\n doi = {10.1021/ac020388b},\n journal = {Analytical Chemistry},\n number = {4}\n}

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\n \n 2000\n \n \n (4)\n \n \n

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\n \n \n

\n \n\n \n \n \n \n \n Significant interferences in the post source decay spectra of ion-gated fullerene and coalesced carbon cluster ions.\n \n \n \n\n\n \n Barrow, M.; and Drewello, T.\n\n\n \n\n\n\n International Journal of Mass Spectrometry, 203(1-3). 2000.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Significant interferences in the post source decay spectra of ion-gated fullerene and coalesced carbon cluster ions},\n type = {article},\n year = {2000},\n keywords = {Coalescence,Delayed ionization,Fullerenes,Laser desorption/ionization,Post source decay,Reflectron time-of-flight mass spectrometry},\n volume = {203},\n id = {8c692487-b2e8-3620-a733-a06f4025f098},\n created = {2019-02-14T18:15:54.470Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.470Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Post source decay experiments have been performed with fullerene radical cations and large carbon cluster radical cations, produced from laser desorption/ionization and studied by applying reflectron time-of-flight mass spectrometry. Utilising the wide-spread technique of continuous ion extraction, in conjunction with a deflecting electrode (ion gate) for the selection of ions, the experimental method is carefully evaluated in light of the observation of interfering, artefact signals which have been established as resulting from delayed ionization of fullerenes. © 2000 Elsevier Science B.V.},\n bibtype = {article},\n author = {Barrow, M.P. and Drewello, T.},\n doi = {10.1016/S1387-3806(00)00293-1},\n journal = {International Journal of Mass Spectrometry},\n number = {1-3}\n}

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\n \n\n \n \n \n \n \n Characterization of fullerenes and fullerene derivatives by nanospray.\n \n \n \n\n\n \n Barrow, M.; Feng, X.; Wallace, J.; Boltalina, O.; Taylor, R.; Derrick, P.; and Drewello, T.\n\n\n \n\n\n\n Chemical Physics Letters, 330(3-4). 2000.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Characterization of fullerenes and fullerene derivatives by nanospray},\n type = {article},\n year = {2000},\n volume = {330},\n id = {5cd47330-6b5d-3c30-b2b2-f4064c983cc5},\n created = {2019-02-14T18:15:55.338Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.338Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Nanospray has been shown to be a viable ionization method for analysis of fullerenes and fullerene derivatives by mass spectrometry. The sample quantities required have been comparable to those used for matrix-assisted laser desorption/ionization, which is currently considered to be amongst the most sensitive techniques. No modification of the fullerene sample solution was required. Neither protonation nor deprotonation were ever observed during nanospray of fullerenes, leading to the conclusion that an alternative to the traditionally accepted ionization mechanism is required. The spectra were free of fragmentation, allowing the molecular ion to be identified beyond doubt. © 2000 Elsevier Science B.V.},\n bibtype = {article},\n author = {Barrow, M.P. and Feng, X. and Wallace, J.I. and Boltalina, O.V. and Taylor, R. and Derrick, P.J. and Drewello, T.},\n doi = {10.1016/S0009-2614(00)01124-6},\n journal = {Chemical Physics Letters},\n number = {3-4}\n}

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\n \n\n \n \n \n \n \n Unimolecular ion dissociation and laser-induced coalescence of hydrogenated fullerenes.\n \n \n \n\n\n \n Möder, M.; Nüchter, M.; Ondruschka, B.; Czira, G.; Vékey, K.; Barrow, M.; and Drewello, T.\n\n\n \n\n\n\n International Journal of Mass Spectrometry, 195-196. 2000.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Unimolecular ion dissociation and laser-induced coalescence of hydrogenated fullerenes},\n type = {article},\n year = {2000},\n keywords = {C H 60 36,Coalescence,Hydrogenated fullerenes,Laser desorption/ionization,Tandem mass spectrometry,Unimolecular dissociation},\n volume = {195-196},\n id = {7bf71b00-e7bc-3521-9d15-c0a0b4853e97},\n created = {2019-02-14T18:15:55.846Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.846Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The ion-fragmentation behaviour of hydrogenated fullerenes has been investigated by tandem mass spectrometry applying sector instrumentation. In addition to the expected loss of hydrogen, unimolecular decay reactions are observed featuring cage rupture by the loss of hydrocarbon moieties. The findings are discussed in comparison with the behaviour of other fullerene derivatives. The gas-phase coalescence reactivity of C60H36 has been studied utilising laser desorption/ionization time-of-flight mass spectrometry. In contrast to pure fullerenes and certain organic fullerene derivatives, hydrogenated fullerenes do not readily undergo laser-induced fusion reactions. (C) 2000 Elsevier Science B.V.},\n bibtype = {article},\n author = {Möder, M. and Nüchter, M. and Ondruschka, B. and Czira, G. and Vékey, K. and Barrow, M.P. and Drewello, T.},\n doi = {10.1016/S1387-3806(99)00230-4},\n journal = {International Journal of Mass Spectrometry}\n}

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\n \n\n \n \n \n \n \n Laser-induced formation, fragmentation, coalescence, and delayed ionization of the C59N heterofullerene.\n \n \n \n\n\n \n Clipston, N.; Brown, T.; Vasil'ev, Y.; Barrow, M.; Herzschuh, R.; Reuther, U.; Hirsch, A.; and Drewello, T.\n\n\n \n\n\n\n Journal of Physical Chemistry A, 104(40). 2000.\n \n\n\n\n
\n\n\n\n \n\n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Laser-induced formation, fragmentation, coalescence, and delayed ionization of the C<inf>59</inf>N heterofullerene},\n type = {article},\n year = {2000},\n volume = {104},\n id = {83695100-5da7-356e-acb9-cabcb3f5e66b},\n created = {2019-02-14T18:15:56.386Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:56.386Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The formation of the nitrogen heterofullerene, C59N, following the ablation of a variety of fullerene derivatives, all of which possess organic ligands bound to the carbon cage through a nitrogen atom, has been investigated utilizing laser desorption/ionization mass spectrometry. Investigating the formation of cationic and anionic C59N+/-, this approach is found to be a new and very efficient way to implement the initially exohedral nitrogen atom into the carbon cage. The laser-induced heterofullerene formation is discussed in terms of the structure and the charge state dependency of the target material. In further experiments, the coalescence reactivity, leading toward the formation of larger clusters has been examined following laser ablation of thin films of the (CsgNJa dimer. Coalescence leads to two major reaction products, consisting of larger Cn-1N+clusters which retain the nitrogen atom networked into a larger carbon cage and pure Cn+(n = even) carbon clusters. The Cn-1N+cluster formation is accompanied by abundant metastable transitions caused by the loss of CN and the resulting implications for the coalescence mechanism are discussed. Finally, evidence is presented for the delayed electron emission of C59N·. The observation of delayed ionization of heterofullerenes is unprecedented, revealing a similar resistance toward fragmentation as in the case of their all-carbon fullerene analogues. © 2000 American Chemical Society.},\n bibtype = {article},\n author = {Clipston, N.L. and Brown, T. and Vasil'ev, Y.Y. and Barrow, M.P. and Herzschuh, R. and Reuther, U. and Hirsch, A. and Drewello, T.},\n journal = {Journal of Physical Chemistry A},\n number = {40}\n}

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\n \n 1999\n \n \n (3)\n \n \n

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\n \n\n \n \n \n \n \n Laser-induced gas-phase synthesis of dimeric C70oxides.\n \n \n \n\n\n \n Al-Jafari, M.; Barrow, M.; Taylor, R.; and Drewello, T.\n\n\n \n\n\n\n International Journal of Mass Spectrometry, 184(2-3). 1999.\n \n\n\n\n
\n\n\n\n \n\n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Laser-induced gas-phase synthesis of dimeric C<inf>70</inf>oxides},\n type = {article},\n year = {1999},\n keywords = {Dimeric C oxides 70,Fullerenes,MALDI,Time-of-flight mass spectrometry},\n volume = {184},\n id = {cf741bff-80b8-3c01-9c88-ff72878a6d73},\n created = {2019-02-14T18:15:54.625Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.625Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The greater lability of C70oxides towards oxygen release has been advanced recently to explain the failure to synthesise C140O from C70O; by contrast the analogous reactions with C60oxides result in the formation of fullerene oxide aggregates. The present report provides the first experimental evidence for the existence of oxides of the type (C70)2On, resulting from gas-phase aggregation reactions when using matrix-assisted laser desorption/ionization to study synthetic, high performance liquid chromatography-purified C70oxides, (Int J Mass Spectrom 184 (1999) L1-L4) © 1999 Elsevier Science B.V.},\n bibtype = {article},\n author = {Al-Jafari, M.S. and Barrow, M.P. and Taylor, R. and Drewello, T.},\n journal = {International Journal of Mass Spectrometry},\n number = {2-3}\n}

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\n \n\n \n \n \n \n \n Penta(cyclopentadienyl)-η ⁵-cyclopentadienylmanganesetricarbonyl: Structure and laser-induced conversion to fullerenes.\n \n \n \n\n\n \n Barrow, M.; Cammack, J.; Goebel, M.; Wasser, I.; Vollhardt, K.; and Drewello, T.\n\n\n \n\n\n\n Journal of Organometallic Chemistry, 572(1). 1999.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n \n \n \n \n \n \n \n \n\n\n\n

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@article{\n title = {Penta(cyclopentadienyl)-η <sup>5</sup>-cyclopentadienylmanganesetricarbonyl: Structure and laser-induced conversion to fullerenes},\n type = {article},\n year = {1999},\n keywords = {Fullerenes,Laser-induced desorption/ionization,Manganese,Oligocyclopentadienylmetals},\n volume = {572},\n id = {f07a06d4-bc9e-3760-9a5f-1f350dc60f80},\n created = {2019-02-14T18:15:55.968Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:55.968Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {The title compound [Cp5CpMn(CO)3], 1, has been characterized by X-ray crystallography and shown by laser-induced desorption/ionization (LDI) to undergo dissociative coalescence to fullerene C60 and other carbon clusters. © 1999 Elsevier Science S.A.},\n bibtype = {article},\n author = {Barrow, M.P. and Cammack, J.K. and Goebel, M. and Wasser, I.M. and Vollhardt, K.P.C. and Drewello, T.},\n doi = {10.1016/S0022-328X(98)00940-1},\n journal = {Journal of Organometallic Chemistry},\n number = {1}\n}

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\n \n\n \n \n \n \n \n \n Laser-induced gas-phase synthesis of dimeric C70 oxides.\n \n \n \n \n\n\n \n \n\n\n \n\n\n\n . 1999.\n \n\n\n\n
\n\n\n\n \n \n $\"Laser-induced$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Laser-induced gas-phase synthesis of dimeric C70 oxides},\n type = {article},\n year = {1999},\n websites = {http://www.scopus.com/inward/record.url?eid=2-s2.0-0041624834&partnerID=MN8TOARS},\n id = {82b8341f-3422-3c56-b8bb-01c07c090bfa},\n created = {2019-09-27T00:17:38.287Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.287Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {},\n doi = {10.1016/S1387-3806(99)00029-9}\n}

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\n \n 1998\n \n \n (3)\n \n \n

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\n \n\n \n \n \n \n \n Matrix-assisted laser-induced gas-phase aggregation of C60 oxides.\n \n \n \n\n\n \n Barrow, M.; Tower, N.; Taylor, R.; and Drewello, T.\n\n\n \n\n\n\n Chemical Physics Letters, 293(3-4). 1998.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {Matrix-assisted laser-induced gas-phase aggregation of C<inf>60</inf> oxides},\n type = {article},\n year = {1998},\n volume = {293},\n id = {55d8fa1f-b028-39f3-a920-67859d0a2118},\n created = {2019-02-14T18:15:54.800Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.800Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {Matrix-assisted laser desorption/ionisation of C60 oxides, in conjunction with reflectron time-of-flight mass spectrometry, leads to an unprecedented gas-phase aggregation resulting in the formation of C120On-·. products. The analysis of the product distribution obtained for oxides of varying oxygen content strongly suggests that the structures of these species are closely related to oxo-bridged isolated fullerene cages rather than to species featuring a fused giant fullerene core.},\n bibtype = {article},\n author = {Barrow, M.P. and Tower, N.J. and Taylor, R. and Drewello, T.},\n doi = {10.1016/S0009-2614(98)00772-6},\n journal = {Chemical Physics Letters},\n number = {3-4}\n}

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\n \n\n \n \n \n \n \n C60 degrades to C120O.\n \n \n \n\n\n \n Taylor, R.; Barrow, M.; and Drewello, T.\n\n\n \n\n\n\n Chemical Communications, (22). 1998.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {C<inf>60</inf> degrades to C<inf>120</inf>O},\n type = {article},\n year = {1998},\n id = {8d15819f-2600-3fc9-87cc-724b4e5b92f4},\n created = {2019-02-14T18:15:54.968Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-02-14T18:15:54.968Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n abstract = {At ambient temperature and in the solid state C60 degrades to C120O which is present in up to ca. 1% concentration in each of thirteen differently sourced samples examined; traces of C120O2 have also been detected.},\n bibtype = {article},\n author = {Taylor, R. and Barrow, M.P. and Drewello, T.},\n doi = {10.1039/a806726k},\n journal = {Chemical Communications},\n number = {22}\n}

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\n \n\n \n \n \n \n \n \n C60 degrades to C120O.\n \n \n \n \n\n\n \n \n\n\n \n\n\n\n . 1998.\n \n\n\n\n
\n\n\n\n \n \n $\"C60$ Website\n \n \n\n \n \n doi\n \n \n\n \n link\n \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n \n \n \n\n\n\n

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@article{\n title = {C60 degrades to C120O},\n type = {article},\n year = {1998},\n websites = {http://www.scopus.com/inward/record.url?eid=2-s2.0-0032556464&partnerID=MN8TOARS},\n id = {2463fb3c-62d9-3ac9-9e70-a03a7aa61065},\n created = {2019-09-27T00:17:38.293Z},\n file_attached = {false},\n profile_id = {9f6c4084-7a51-3e30-8518-5a3d275e6797},\n last_modified = {2019-09-27T00:17:38.293Z},\n read = {false},\n starred = {false},\n authored = {true},\n confirmed = {false},\n hidden = {false},\n private_publication = {false},\n bibtype = {article},\n author = {},\n doi = {10.1039/A806726K}\n}

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