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  • 1
    Publication Date: 2022-05-25
    Description: © The Author(s), 2016. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Chemistry Central Journal 10 (2016): 75, doi:10.1186/s13065-016-0211-y.
    Description: Comprehensive two-dimensional gas chromatography (GC×GC) provides high-resolution separations across hundreds of compounds in a complex mixture, thus unlocking unprecedented information for intricate quantitative interpretation. We exploit this compound diversity across the (GC×GC) topography to provide quantitative compound-cognizant interpretation beyond target compound analysis with petroleum forensics as a practical application. We focus on the (GC×GC) topography of biomarker hydrocarbons, hopanes and steranes, as they are generally recalcitrant to weathering. We introduce peak topography maps (PTM) and topography partitioning techniques that consider a notably broader and more diverse range of target and non-target biomarker compounds compared to traditional approaches that consider approximately 20 biomarker ratios. Specifically, we consider a range of 33–154 target and non-target biomarkers with highest-to-lowest peak ratio within an injection ranging from 4.86 to 19.6 (precise numbers depend on biomarker diversity of individual injections). We also provide a robust quantitative measure for directly determining “match” between samples, without necessitating training data sets. We validate our methods across 34 (GC×GC) injections from a diverse portfolio of petroleum sources, and provide quantitative comparison of performance against established statistical methods such as principal components analysis (PCA). Our data set includes a wide range of samples collected following the 2010 Deepwater Horizon disaster that released approximately 160 million gallons of crude oil from the Macondo well (MW). Samples that were clearly collected following this disaster exhibit statistically significant match (99.23±1.66)% using PTM-based interpretation against other closely related sources. PTM-based interpretation also provides higher differentiation between closely correlated but distinct sources than obtained using PCA-based statistical comparisons. In addition to results based on this experimental field data, we also provide extentive perturbation analysis of the PTM method over numerical simulations that introduce random variability of peak locations over the (GC×GC) biomarker ROI image of the MW pre-spill sample (sample #1 in Additional file 4: Table S1). We compare the robustness of the cross-PTM score against peak location variability in both dimensions and compare the results against PCA analysis over the same set of simulated images. Detailed description of the simulation experiment and discussion of results are provided in Additional file 1: Section S8. We provide a peak-cognizant informational framework for quantitative interpretation of (GC×GC) topography. Proposed topographic analysis enables (GC×GC) forensic interpretation across target petroleum biomarkers, while including the nuances of lesser-known non-target biomarkers clustered around the target peaks. This allows potential discovery of hitherto unknown connections between target and non-target biomarkers.
    Description: This research was made possible in part by a grant from the Gulf of Mexico Research Initiative (GoMRI-015), and the DEEP-C consortium, and in part by NSF Grants OCE-0969841 and RAPID OCE-1043976 as well as a WHOI interdisciplinary study award.
    Repository Name: Woods Hole Open Access Server
    Type: Article
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  • 2
    Publication Date: 2022-05-25
    Description: © The Author(s), 2013. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in BMC Bioinformatics 14 (2013): 16, doi:10.1186/1471-2105-14-16.
    Description: The digitization of biodiversity data is leading to the widespread application of taxon names that are superfluous, ambiguous or incorrect, resulting in mismatched records and inflated species numbers. The ultimate consequences of misspelled names and bad taxonomy are erroneous scientific conclusions and faulty policy decisions. The lack of tools for correcting this ‘names problem’ has become a fundamental obstacle to integrating disparate data sources and advancing the progress of biodiversity science. The TNRS, or Taxonomic Name Resolution Service, is an online application for automated and user-supervised standardization of plant scientific names. The TNRS builds upon and extends existing open-source applications for name parsing and fuzzy matching. Names are standardized against multiple reference taxonomies, including the Missouri Botanical Garden's Tropicos database. Capable of processing thousands of names in a single operation, the TNRS parses and corrects misspelled names and authorities, standardizes variant spellings, and converts nomenclatural synonyms to accepted names. Family names can be included to increase match accuracy and resolve many types of homonyms. Partial matching of higher taxa combined with extraction of annotations, accession numbers and morphospecies allows the TNRS to standardize taxonomy across a broad range of active and legacy datasets. We show how the TNRS can resolve many forms of taxonomic semantic heterogeneity, correct spelling errors and eliminate spurious names. As a result, the TNRS can aid the integration of disparate biological datasets. Although the TNRS was developed to aid in standardizing plant names, its underlying algorithms and design can be extended to all organisms and nomenclatural codes. The TNRS is accessible via a web interface at http://tnrs.iplantcollaborative.org/ webcite and as a RESTful web service and application programming interface. Source code is available at https://github.com/iPlantCollaborativeOpenSource/TNRS/ webcite.
    Description: BJE was supported by NSF grant DBI 0850373 and TR by CSIRO Marine and Atmospheric Research, Australia,. BB and BJE acknowledge early financial support from Conservation International and TEAM who funded the development of early prototypes of taxonomic name resolution. The iPlant Collaborative (http://www.iplantcollaborative.org) is funded by a grant from the National Science Foundation (#DBI-0735191).
    Keywords: Biodiversity informatics ; Database integration ; Taxonomy ; Plants
    Repository Name: Woods Hole Open Access Server
    Type: Article
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  • 3
    Publication Date: 2022-09-13
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Nelson, R. K., Scarlett, A. G., Gagnon, M. M., Holman, A. I., Reddy, C. M., Sutton, P. A., & Grice, K. Characterizations and comparison of low sulfur fuel oils compliant with 2020 global sulfur cap regulation for international shipping. Marine Pollution Bulletin, 180, (2022): 113791, https://doi.org/10.1016/j.marpolbul.2022.113791.
    Description: The International Marine Organization 2020 Global Sulfur Cap requires ships to burn fuels with 〈0.50% S and some countries require 〈0.10% S in certain Sulfur Emission Control Areas but little is known about these new types of fuels. Using both traditional GC–MS and more advanced chromatographic and mass spectrometry techniques, plus stable isotopic, δ13C and δ2H, analyses of pristane, phytane and n-alkanes, the organic components of a suite of three 0.50% S and three 0.10% S compliant fuels were characterized. Two oils were found to be near identical but all of the remaining oils could be forensically distinguished by comparison of their molecular biomarkers and by the profiles of the heterocyclic parent and alkylated homologues. Oils could also be differentiated by their δ13C and δ2H of n-alkanes and isoprenoids. This study provides important forensic data that may prove invaluable in the event of future oil spills.
    Description: This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. CMR and RKN were supported by the National Science Foundation (OCE-1634478 and OCE-1756242). GC × GC analysis support provided by WHOI's Investment in Science Fund.
    Keywords: International Maritime Organisation ; Biomarkers ; Fuel oil ; Heterocyclics ; GC × GC ; Mass spectrometry
    Repository Name: Woods Hole Open Access Server
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  • 4
    Publication Date: 2022-05-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Scarlett, A. G., Nelson, R. K., Gagnon, M. M., Holman, A. I., Reddy, C. M., Sutton, P. A., & Grice, K. MV Wakashio grounding incident in Mauritius 2020: the world’s first major spillage of very low sulfur fuel oil. Marine Pollution Bulletin, 171, (2021): 112917, https://doi.org/10.1016/j.marpolbul.2021.112917.
    Description: Very Low Sulfur Fuel Oils (VSLFO, 〈0.5% S) are a new class of marine fuel oils, introduced to meet recent International Maritime Organization regulations. The MV Wakashio was reported to have released 1000 t of VLSFO when it grounded on a reef in Mauritius on 25th July 2020. A field sample of oily residue contaminating the Mauritian coast was collected on 16th August 2020 and compared with the Wakashio fuel oil. Both oils were analyzed for organic and elemental content, and stable isotope ratios δ13C and δ2H measured. Comprehensive two-dimensional gas chromatography with high-resolution mass spectrometry was used to identify and compare biomarkers resistant to weathering. The aromatic content in the VLSFO was relatively low suggesting that the potential for ecosystem harm arising from exposure to toxic components may be less than with traditional fuel oil spills. The Wakashio oil spill is, to our knowledge, the first documented spill involving VLSFO.
    Description: The project at Curtin University was supported by the Australian Research Council (grant numbers LP170101000, LE110100119 and LE130100145. CMR and RKN were supported by the National Science Foundation (OCE-1634478 and OCE-1756242). GC × GC analysis support provided by WHOI's Investment in Science Fund.
    Repository Name: Woods Hole Open Access Server
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  • 5
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Tetrahedron Letters 24 (1983), S. 3199-3202 
    ISSN: 0040-4039
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 6
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    Saranac Lake, N.Y., etc. : Periodicals Archive Online (PAO)
    Management Review. 36:2 (1947:Feb.) 118 
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  • 7
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    Macomb, Ill., etc. : Periodicals Archive Online (PAO)
    Journal of Geography. 64:6 (1965:Sept.) 254 
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  • 8
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    Ann Arbor, Mich., etc., : Periodicals Archive Online (PAO)
    Journal of Asian Studies. 21:1 (1961:Nov.) 91 
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  • 9
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    Journal of Asian Studies. 23:3 (1964:May) 391 
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  • 10
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    Ithaca, N.Y. : Periodicals Archive Online (PAO)
    Industrial and Labor Relations Review. 9:1 (1955:Oct.) 174 
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