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  1. Article: Exploring the Molecular Origin of Jet Fuel Thermal Oxidative Instability through Statistical Analysis of Mass Spectral Data

    Christison, Krege M / Liang Xue / O. David Sparkman / Robert M. Lorenz

    Energy & fuels. 2019 Jan. 09, v. 33, no. 2

    2019  

    Abstract: Statistical analysis of electrospray ionization (ESI) high-resolution accurate-mass (HRMS) liquid chromatography/mass spectrometry (LC/MS) data offers a method to study the molecular origin of jet fuel thermal oxidative stability issues as measured by ... ...

    Abstract Statistical analysis of electrospray ionization (ESI) high-resolution accurate-mass (HRMS) liquid chromatography/mass spectrometry (LC/MS) data offers a method to study the molecular origin of jet fuel thermal oxidative stability issues as measured by ASTM D3241 (Standard Test Method for Thermal Oxidation Stability of Aviation Turbine Fuels). It is important to understand this type of data processing and how to appropriately use it as a data analysis technique. In this work, Mass Profiler Professional (MPP, Agilent) is used to analyze ESI HRMS LC/MS data of jet fuels. The data are combined with ASTM D3241 results for the jet fuels studied, offering insight into the identities of molecules that correlate with poor results. These data offer support for the soluble macromolecular oxidatively reactive species (SMORS) model for distillate fuel instability.
    Keywords aviation ; fuels ; ionization ; liquid chromatography ; mass spectrometry ; models ; oxidative stability ; spectral analysis ; statistical analysis
    Language English
    Dates of publication 2019-0109
    Size p. 830-836.
    Publishing place American Chemical Society
    Document type Article
    ZDB-ID 1483539-3
    ISSN 1520-5029 ; 0887-0624
    ISSN (online) 1520-5029
    ISSN 0887-0624
    DOI 10.1021/acs.energyfuels.8b03670
    Database NAL-Catalogue (AGRICOLA)

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  2. Article ; Online: Use of neomycin as a structured amino-containing side chain motif for phenanthroline-based G-quadruplex ligands and telomerase inhibitors.

    Singh, Mandeep / Wang, Siwen / Joo, Hyun / Ye, Zhihan / Christison, Krege M / Hekman, Ryan / Vierra, Craig / Xue, Liang

    Chemical biology & drug design

    2020  Volume 96, Issue 5, Page(s) 1292–1304

    Abstract: In this paper, we report the synthesis of a phenanthroline and neomycin conjugate (7). Compound 7 binds to a human telomeric G-quadruplex (G1) with a higher affinity compared with its parent compounds (phenanthroline and neomycin), which is determined by ...

    Abstract In this paper, we report the synthesis of a phenanthroline and neomycin conjugate (7). Compound 7 binds to a human telomeric G-quadruplex (G1) with a higher affinity compared with its parent compounds (phenanthroline and neomycin), which is determined by several biophysical studies. Compound 7 shows good selectivity for G-quadruplex (G4) DNA over duplex DNA. The binding of 7 with G1 is predominantly enthalpy-driven, and the binding stoichiometry of 7 with G1 is one for the tight-binding event as determined by ESI mass spectrometry. A plausible binding mode is a synergistic effect of end-stacking and groove interactions, as indicated by docking studies. Compound 7 can inhibit human telomerase activity at low micromolar concentrations, which is more potent than previously reported 5-substituted phenanthroline derivatives.
    MeSH term(s) Anti-Bacterial Agents/pharmacology ; Enzyme Inhibitors/pharmacology ; G-Quadruplexes ; Humans ; Ligands ; Molecular Dynamics Simulation ; Neomycin/pharmacology ; Phenanthrolines/metabolism ; Telomerase/antagonists & inhibitors ; Thermodynamics
    Chemical Substances Anti-Bacterial Agents ; Enzyme Inhibitors ; Ligands ; Phenanthrolines ; Telomerase (EC 2.7.7.49) ; Neomycin (I16QD7X297)
    Language English
    Publishing date 2020-07-26
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 2216600-2
    ISSN 1747-0285 ; 1747-0277
    ISSN (online) 1747-0285
    ISSN 1747-0277
    DOI 10.1111/cbdd.13741
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Hydrocarbon Renewable and Synthetic Diesel Fuel Blendstocks: Composition and Properties

    Smagala, Thomas G / Christensen Earl / Christison Krege M / Gjersing Erica / McCormick Robert L / Mohler Rachel E

    Energy & Fuels. 2013 Jan. 17, v. 27, no. 1

    2013  

    Abstract: We examined the chemical composition and properties of several diesel fuels and blendstocks derived from Fischer–Tropsch (FT) synthesis, hydroisomerization of lipids, and fermentation of sugar via the terpenoid metabolic pathway. Comprehensive two- ... ...

    Abstract We examined the chemical composition and properties of several diesel fuels and blendstocks derived from Fischer–Tropsch (FT) synthesis, hydroisomerization of lipids, and fermentation of sugar via the terpenoid metabolic pathway. Comprehensive two-dimensional gas chromatographic analysis with nonpolar and polar columns, ¹³C NMR, GC-MS, and elemental analysis were used to assess fuel chemistry. Performance properties included density, heat of combustion, cetane number, and cloud point, as well as other properties. The fuels consisted almost entirely of normal and iso-paraffins. Three samples contained residual oxygen below 0.1 mass %. All of the renewable and synthetic diesel fuels have significantly lower density than is typical for a petroleum-derived diesel fuel. As a result, they have slightly higher net heat of combustion on a mass basis (2%–3% higher), but lower heat of combustion on a volume basis (3%–7% lower). Two critical diesel performance properties, cetane number and cloud point, were correlated with iso-paraffin content and chain length. The results confirm that properties of hydroisomerized fats and oils, as well as FT diesel, can be tuned by increasing the degree of isomerization to lower cloud point which also lowers the cetane number. In spite of this trade-off between cloud point, and cetane number, the cetane numbers were still over 70 for fuels with cloud points as low as −27 °C. The terpenoid biofuel exhibited a cloud point below −70 °C and a cetane number of 58.
    Keywords biochemical pathways ; biofuels ; chemical composition ; combustion ; diesel fuel ; fermentation ; gas chromatography-mass spectrometry ; heat ; isomerization ; lipids ; nuclear magnetic resonance spectroscopy ; oils ; oxygen ; sugars ; terpenoids
    Language English
    Dates of publication 2013-0117
    Size p. 237-246.
    Publishing place American Chemical Society
    Document type Article
    ZDB-ID 1483539-3
    ISSN 1520-5029 ; 0887-0624
    ISSN (online) 1520-5029
    ISSN 0887-0624
    DOI 10.1021%2Fef3012849
    Database NAL-Catalogue (AGRICOLA)

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