21. X-ray absorption spectroscopy set-up for unstable gases: A study of 5p HydridesRobert Hauko, Jana Padežnik Gomilšek, Alojz Kodre, Iztok Arčon, 2020, original scientific article Abstract: An absorption cell is constructed for x-ray absorption spectroscopy of reactive, unstable or hazardous gases at
room temperature. In conjunction with in-situ micro-synthesis technique relying on handling the gas in syringes
it enabled a first measurement of x-ray absorption spectra in the region of K and L edges for the series of hydrides
of 5p elements (SnH4, SbH3, TeH2, HI). The signal-to-noise ratio above 103 was achieved, whereby fine detail is
discerned in the spectra, in particular the small sharp features above each absorption edge, testifying of coexcitations
of outer electrons in the core photoeffect.
Keywords: X-ray absorption spectroscopy
Micro-synthesis absorption cell
Gaseous hydrides
Multielectron photoexcitations
Published in RUNG: 10.02.2020; Views: 3474; Downloads: 0
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22. Role of Cu current collector on electrochemical mechanism of Mg–S batteryAna Robba, Maja Mežnar, Alen Vižintin, Jan Bitenc, Jernej Bobnar, Iztok Arčon, Anna Randon-Vitanova, Robert Dominko, 2020, original scientific article Abstract: Development of magnesium sulfur battery is accompanied with all known difficulties present in Li–S batteries,
however with even more limited choice of electrolytes. In the present work, the influence of current collector on
electrochemical mechanism was investigated in light of different reports where improved behavior was ascribed
to electrolyte. Notable differences in cycling behavior are reported when Al current collector is replaced by Cu
current collector independent of electrolyte. The initial reduction of sulfur follows similar reaction path no mater
of current collector, but formation of MgS can be in competition with formation of CuS in the presence of Cu
cations. With the subsequent cycling cells prepared from cathodes deposited on Cu current collector show
decrease in the voltage and formation of single plateau during cycling. The change corresponds to the
involvement of Cu into the reaction and formation of redox couple Mg/CuS as determined by Cu K-edge XANES
measurements. Corrosion of Cu foil is identified by SEM and serves as a source of Cu cations for the chemical
reaction between Cu and polysulfides. Mg/CuS redox couple shows improved cycling stability, but theoretical
energy density is severely reduced due to substitution of S with CuS as cathode active material.
Keywords: Magnesium
Sulfur
Rechargeable batteries
Current collector
Copper
Corrosion
Published in RUNG: 16.01.2020; Views: 3012; Downloads: 0
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23. Circadian rhythm of exhaled biomarkers in health and asthmaMax Wilkinson, Robert Maidstone, Andrew Loudon, John Blaikley, Iain R. White, Dave Singh, David Ray, Royston Goodacre, Stephen Fowler, Hannah Durrington, 2019, original scientific article Abstract: Circadian rhythms control many biological processes in the body in both health and disease. Greater understanding of diurnal variability in disease related biomarkers is crucial for their application in clinical practice and biomarkers of circadian rhythm are required to facilitate further research into disturbed chronicity. To determine if fractional exhaled nitric oxide and breath volatile biomarkers vary rhythmically during the day in healthy and asthmatic individuals.
Ten individuals with moderate, atopic asthma (on regular inhaled corticosteroids) and 10 healthy volunteers (all non-smokers) completed an overnight visit where their exhaled breath volatiles and forced exhaled nitric oxide levels were collected every 6 h. Breath volatiles were analysed using gas chromatography mass spectrometry, after trapping these volatiles on sorbent materials for thermal desorption.
Nine breath volatiles (including acetone and isoprene) exhibit diurnal variation across all individuals. Furthermore the circadian pattern of several VOCs is altered in individuals with asthma and fractional exhaled nitric oxide is rhythmic in asthma but not in healthy controls.
Markers of circadian rhythm can be identified in breath and may offer insight into circadian profiling to help treat disease. Additionally this work suggests that time of day must be controlled when designing future biomarker discovery studies. Further work is required with larger cohorts to validate and extend these findings.
Keywords: VOCs, breath, asthma, circadian
Published in RUNG: 21.10.2019; Views: 3269; Downloads: 0
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24. Identification of New DR5 Agonistic Nanobodies and Generation of Multivalent Nanobody Constructs for Cancer TreatmentGolnaz Sadeghnezhad, Ema Romao, Robert Alvin Bernedo-Navarro, Sam Massa, Khosro Khajeh, Serge Muyldermans, Sadegh Hassania, 2019, original scientific article Keywords: death receptor 5, nanobody, TRAIL, cancer therapy, apoptosis
Published in RUNG: 01.10.2019; Views: 3040; Downloads: 0
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25. Nanobody Engineering Provides Diagnostic Reagents For The Quantification Of The Toxic Microalgae Alexandrium minutumRobert Alvin Bernedo-Navarro, Sandra Oloketuyi, Giulio Bernardinelli, Eda Mehmeti, Kurt Kalcher, Ario De Marco, 2019, published scientific conference contribution abstract Keywords: Nanobodies, DNAzyme, electrochemical impedance spectroscopy, toxic microalgae
Published in RUNG: 09.09.2019; Views: 3541; Downloads: 0
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26. Effects of the molecular potential on coexcitations of valence electrons in the K-shell photoeffect of 3p and 4p elementsRobert Hauko, Jana Padežnik Gomilšek, Alojz Kodre, Iztok Arčon, Giuliana Aquilanti, 2019, original scientific article Abstract: Photoabsorption spectra of gaseous hydrides of 3p (PH3, H2S, HCl) and 4p elements (GeH4, AsH3 , H2Se,
HBr) are measured in the energy region within 50 eV above the K edge, to study coexcitations of valence
electrons by photoeffect in the K shell. The analysis of the valence coexcitations is extended to Ar, Kr, and
SiH4. Relative probabilities and energies of states in the individual coexcitation channels are recovered by
modeling the spectral features with a minimal ansatz based on the features in the contiguous noble gas. The
extracted parameters are compared to the results of theoretical calculations for molecules (ORCA code) and
free atoms (Hartree-Fock code). The experimental results confirm that the valence coexcitations in the 3p and
4p hydride molecules can be satisfactorily described by a two-step process, with the shake of the outer electron
following the excitation of the core electron. The total probability—relative to the K-edge jump—of the shake-up
processes shows a steady decrease from 19% in Si to 14% in Cl, and from 15% in Ge to 12% in Br. The
experimental values for Ar (12%) and Kr (10%) are in accord with the trend. The dominant contribution is
the transition to quasiatomic orbitals, in contrast with the deeper coexcitation channels in hydride molecules
where transition to molecular orbitals prevails.
Keywords: X-ray absorption spectra, gaseous hydrides, 3p K-edge spectra, DFT
Published in RUNG: 05.09.2019; Views: 2916; Downloads: 0
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27. Real-time multi-marker measurement of organic compounds in human breath: Towards fingerprinting breathIain R. White, Kerry A Willis, Christopher Whyte, Rebecca Cordell, Robert S Blake, Andrew J Wardlaw, 2013, original scientific article Abstract: The prospects for exploiting proton transfer reaction-time of flight-mass spectrometry (PTR-ToF-MS) in medical diagnostics are illustrated through a series of case studies. Measurements of acetone levels in the breath of 68 healthy people are presented along with a longitudinal study of a single person over a period of 1 month. The median acetone concentration across the population was 484 ppbV with a geometric standard deviation (GSD) of 1.6, whilst the average GSD during the single subject longtitudinal study was 1.5. An additional case study is presented which highlights the potential of PTR-ToF-MS in pharmacokinetic studies, based upon the analysis of online breath samples of a person following the consumption of ethanol. PTR-ToF-MS comes into its own when information across a wide mass range is required, particularly when such information must be gathered in a short time during a breathing cycle. To illustrate this property, multicomponent breath analysis in a small study of cystic fibrosis patients is detailed, which provides tentative evidence that online PTR-ToF-MS analysis of tidal breath can distinguish between active infection and non-infected patients.
Keywords: Volatile Organic Compounds, breath, proton transfer reaction mass spectrometry, Cystic Fibrosis
Published in RUNG: 22.07.2019; Views: 3320; Downloads: 0
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28. Metabolite profiling of the ripening of Mangoes Mangifera indica L. cv. ‘Tommy Atkins’ by real-time measurement of volatile organic compoundsIain R. White, Robert S Blake, Andrew J Taylor, Paul S Monks, 2016, original scientific article Abstract: Real-time profiling of mango ripening based on proton transfer reaction-time of flight-mass spectrometry (PTR–ToF–MS) of small molecular weight volatile organic compounds (VOCs), is demonstrated using headspace measurements of ‘Tommy Atkins’ mangoes. VOC metabolites produced during the ripening process were sampled directly, which enabled simultaneous and rapid detection of a wide range of compounds. Headspace measurements of ‘Keitt’ mangoes were also conducted for comparison. A principle component analysis of the results indicated that several mass channels were not only key to the ripening process but could also be used to distinguish between mango cultivars. The identities of 22 of these channels, tentatively speciated using contemporaneous GC–MS measurements of sorbent tubes, are rationalized through examination of the biochemical pathways that produce volatile flavour components. Results are discussed with relevance to the potential of headspace analysers and electronic noses in future fruit ripening and quality studies.
Keywords: Mangifera indica, Tommy Atkins, PTR–ToF–MS, VOCs, Ripening, Mango
Published in RUNG: 18.07.2019; Views: 2923; Downloads: 0
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29. Observations of the release of non-methane hydrocarbons from fractured shaleRoberto Sommariva, Robert S Blake, Robert J Cuss, Rebecca L Cordell, Jon F Harrington, Iain R. White, Paul S Monks, 2014, original scientific article Abstract: The organic content of shale has become of commercial interest as a source of hydrocarbons, owing to the development of hydraulic fracturing ("fracking"). While the main focus is on the extraction of methane, shale also contains significant amounts of non-methane hydrocarbons (NMHCs). We describe the first real-time observations of the release of NMHCs from a fractured shale. Samples from the Bowland-Hodder formation (England) were analyzed under different conditions using mass spectrometry, with the objective of understanding the dynamic process of gas release upon fracturing of the shale. A wide range of NMHCs (alkanes, cycloalkanes, aromatics, and bicyclic hydrocarbons) are released at parts per million or parts per billion level with temperature- and humidity-dependent release rates, which can be rationalized in terms of the physicochemical characteristics of different hydrocarbon classes. Our results indicate that higher energy inputs (i.e., temperatures) significantly increase the amount of NMHCs released from shale, while humidity tends to suppress it; additionally, a large fraction of the gas is released within the first hour after the shale has been fractured. These findings suggest that other hydrocarbons of commercial interest may be extracted from shale and open the possibility to optimize the "fracking" process, improving gas yields and reducing environmental impacts.
Keywords: Environmental impact, Hydraulic fracturing, Mass spectrometry
Published in RUNG: 18.07.2019; Views: 2963; Downloads: 0
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30. Increased sensitivity in proton transfer reaction mass spectrometry by incorporation of a radio frequency ion funnelShane Barber, Robert S Blake, Iain R. White, Paul S Monks, Fraser Reich, Stephen Mullock, Andrew M Ellis, 2012, original scientific article Abstract: A drift tube capable of simultaneously functioning as an ion funnel is demonstrated in proton transfer reaction mass spectrometry (PTR-MS) for the first time. The ion funnel enables a much higher proportion of ions to exit the drift tube and enter the mass spectrometer than would otherwise be the case. An increase in the detection sensitivity for volatile organic compounds of between 1 and 2 orders of magnitude is delivered, as demonstrated using several compounds. Other aspects of analytical performance explored in this study include the effective E/N (ratio of electric field to number density of the gas) and dynamic range over which the drift tube is operated. The dual-purpose drift tube/ion funnel can be coupled to various types of mass spectrometers to increase the detection sensitivity and may therefore offer considerable benefits in PTR-MS work.
Keywords: Analytical performance, Detection sensitivity, Drift tube, Dynamic range, Ion funnels, Proton-transfer reaction mass spectrometry, Volatile organic compounds
Published in RUNG: 18.07.2019; Views: 2864; Downloads: 0
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