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  • 1.
    A. Strumpfer, Johan
    et al.
    University of Illinois at Urbana Champaign, Urbana, IL, USA; Beckman Institute, Urbana, IL, USA.
    von Castelmur, Eleonore
    Institute of Integrative Biology, University of Liverpool, Liverpool, IL, USA.
    Franke, Barbara
    Institute of Integrative Biology, University of Liverpool, Liverpool, United Kingdom.
    Barbieri, Sonia
    Institute of Integrative Biology, University of Liverpool, Liverpool, United Kingdom.
    Bogomolovas, Julijus
    Universitätsmedizin Mannheim, Mannheim, Germany.
    Qadota, Hiroshi
    Department of Pathology, Emory University, Atlanta, GA, USA.
    Konarv, Petr
    European Molecular Biology Laboratory, Hamburg, Germany.
    Svergun, Dmitri
    European Molecular Biology Laboratory, Hamburg, Germany.
    Labeit, Siegfried
    Department for Integrative Pathophysiology, Universitätsmedizin Mannheim, Mannheim, Germany.
    Schulten, Klaus
    University of Illinois at Urbana Champaign, Urbana, IL, USA Beckman Institute, Urbana, IL, USA.
    Benian, Guy
    Department of Pathology, Emory University, Atlanta, GA, USA.
    Mayans, Olga
    Institute of Integrative Biology, University of Liverpool, Liverpool, United Kingdom.
    Stretching of Twitchin Kinase2012In: Biophysical Journal, ISSN 0006-3495, E-ISSN 1542-0086, Vol. 102, no 3 Supplement 1, p. 361a-362aArticle in journal (Refereed)
    Abstract [en]

    The giant proteins from the titin family, that form cytoskeletal filaments, have emerged as key mechanotransducers in the sarcomere. These proteins contain a conserved kinase region, which is auto-inhibited by a C-terminal tail domain. The inhibitory tail domain occludes the active sites of the kinases, thus preventing ATP from binding. It was proposed that through application of a force, such as that arising during muscle contraction, the inhibitory tail becomes detached, lifting inhibition. The force-sensing ability of titin kinase was demonstrated in AFM experiments and simulations [Puchner, et al., 2008, PNAS:105, 13385], which showed indeed that mechanical forces can remove the autoinhibitory tail of titin kinase. We report here steered molecular dynamics simulations (SMD) of the very recently resolved crystal structure of twitchin kinase, containing the kinase region and flanking fibronectin and immuniglobulin domains, that show a variant mechanism. Despite the significant structural and sequence similarity to titin kinase, the autoinhibitory tail of twitchin kinase remains in place upon stretching, while the N-terminal lobe of the kinase unfolds. The SMD simulations also show that the detachment and stretching of the linker between fibronectin and kinase regions, and the partial extension of the autoinhibitory tail, are the primary force-response. We postulate that this stretched state, where all structural elements are still intact, may represent the physiologically active state.

  • 2. Aabloo, A
    et al.
    Klintenberg, M
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Molecular dynamics simulation of a polymer-inorganic interface.2000In: Electrochim.Acta, Vol. 45, p. 1425-Article in journal (Refereed)
  • 3. Aabloo, A.
    et al.
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Molecular dynamics simulation of lithium ion mobility in a PEO surface.2001In: Solid State Ionics, Vol. 143, p. 83-Article in journal (Refereed)
  • 4.
    Aabloo, A
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Molecular dynamics simulation of Nd3+ ions in a crystalline PEO surface1998In: ELECTROCHIMICA ACTA, ISSN 0013-4686, Vol. 43, no 10-11, p. 1361-1364Article in journal (Other scientific)
    Abstract [en]

    Poly(ethylene oxide) based electrolytes are systems in which ionic salts are dissolved into an amorphous EO matrix. Potentials developed earlier to model crystalline and amorphous bulk PEO systems are here used for the MD simulation at 400 K of the behavi

  • 5.
    Aabloo, A
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Molecular dynamics simulations of a poly(ethylene oxide) surface1997In: POLYMER, ISSN 0032-3861, Vol. 38, no 18, p. A47-A51Article in journal (Refereed)
    Abstract [en]

    Potentials developed earlier for crystalline and amorphous bulk PEO systems have been used for the MD simulation of a PEO surface model. The surface comprises the outer region of a 122 Angstrom-thick sheet of PEO in which the PEO, -(CH2-CH2-O)(n)- chains

  • 6. Aaditya, V. B.
    et al.
    Bharathesh, B. M.
    KTH.
    Harshitha, R.
    Chaluvaraju, B. V.
    Raghavendra, U. P.
    Murugendrappa, M. V.
    Study of dielectric properties of polypyrrole/titanium dioxide and polypyrrole/titanium dioxide-MWCNT nano composites2018In: Journal of materials science. Materials in electronics, ISSN 0957-4522, E-ISSN 1573-482X, Vol. 29, no 4, p. 2848-2859Article in journal (Refereed)
    Abstract [en]

    The polypyrrole/titanium dioxide nano composites and polypyrrole/titanium dioxide-MWCNT nano composites were synthesized by chemical polymerization technique in the presence of an ammonium persulphate (oxidizing agent). Different concentrations viz. 15, 30, 45 and 60 wt% of titanium dioxide (TiO2) as well as mixture of TiO2-MWCNT in polypyrrole (PPy) respectively were used in the present study. The nano composites have almost spherical type shaped particles which have cluster formation as confirmed from SEM photos. The XRD graphs reveal that the PPy/TiO2 (PT) nano composites have shown the semi-crystalline nature and also, the graphs indicate the changeover of the structure of PPy/TiO2-MWCNT (PTM) nano composites from amorphous to semi-crystalline nature. From the FTIR figures, shift in wavenumber towards lower side is noticed in the case of PT and PTM nano composites when compared to PPy. The dielectric properties such as dielectric constant, dielectric loss and tangent loss have shown good behavior. This reveals that, the TiO2 as well as mixture of TiO2-MWCNT particles have shown strong dependence on PPy and helps to form good composites. So, the nano composites are good dielectric materials.

  • 7. Aaldering, L. J.
    et al.
    Poongavanam, V.
    Langkjær, N.
    Natarajan Arul, Murugan
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Jørgensen, P. T.
    Wengel, J.
    Veedu, R. N.
    Development of an Efficient G-Quadruplex-Stabilised Thrombin-Binding Aptamer Containing a Three-Carbon Spacer Molecule2017In: ChemBioChem (Print), ISSN 1439-4227, E-ISSN 1439-7633, Vol. 18, no 8, p. 755-763Article in journal (Refereed)
    Abstract [en]

    The thrombin-binding aptamer (TBA), which shows anticoagulant properties, is one of the most studied G-quadruplex-forming aptamers. In this study, we investigated the impact of different chemical modifications such as a three-carbon spacer (spacer-C3), unlocked nucleic acid (UNA) and 3′-amino-modified UNA (amino-UNA) on the structural dynamics and stability of TBA. All three modifications were incorporated at three different loop positions (T3, T7, T12) of the TBA G-quadruplex structure to result in a series of TBA variants and their stability was studied by thermal denaturation; folding was studied by circular dichroism spectroscopy and thrombin clotting time. The results showed that spacer-C3 introduction at the T7 loop position (TBA-SP7) significantly improved stability and thrombin clotting time while maintaining a similar binding affinity as TBA to thrombin. Detailed molecular modelling experiments provided novel insights into the experimental observations, further supporting the efficacy of TBA-SP7. The results of this study could provide valuable information for future designs of TBA analogues with superior thrombin inhibition properties. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  • 8.
    Aarik, J.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Aidla, A.
    Mändar, H.
    Uustare, T.
    Schuisky, M.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Hårsta, A.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Atomic layer growth of epitaxial TiO2 thin films from TiCl4 and H2O on a-Al2O3 substrates2002In: J. Cryst. Growth, no 242, p. 189-198Article in journal (Refereed)
  • 9.
    Aarik, J.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Sundqvist, J.
    Aidla, A.
    Lu, J.
    Sajavaara, T.
    Kukli, K.
    Hårsta, Anders
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Hafnium tetraiodide and oxygen as precursors for atomic layer deposition of hafnium oxide thin films2002In: Thin Solid Films, Vol. 418, p. 69-72Article in journal (Refereed)
  • 10.
    Aarseth Larsson, Kim
    Örebro University, School of Science and Technology.
    Chemical Characterisation of Nitrocellulose2014Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    Nitrocellulose is the main component in many types of ammunition, propellants and explosives. The principles of production for nitrocellulose have not changed much since the 19th century when it started being industrially produced for this purpose. The character of the nitrocellulose has a large effect on the end products abilities. The aim of this study was to develop a method that would be able to characterise and distinguish between nitrocellulose from different manufacturers to be able to relate the character of the nitrocellulose to the properties of ammunition, propellants and explosives. Samples were dissolved in acetone and analysed by GC/MS and data were then analysed by multivariable statistics. FTIR was also used to characterise the nitrocellulose. Results from both methods showed very small differences when chromatograms and spectra were analysed. This study shows that GC/MS and FTIR are not suitable for this type of characterisation. The differences between the data were not sufficient to be able to separate the samples from each other.

  • 11.
    Aasa, Jenny
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Cancer Risk Assessment of Glycidol: Evaluation of a Multiplicative Risk Model for Genotoxic Compounds2018Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Humans are exposed to chemical compounds in everyday life, both from the environment and from endogenous processes. Some compounds constitute a risk for cancer development. One such compound is glycidol, which is genotoxic and an animal carcinogen. It is the model compound of this work, partly due to its presence in food. Glycidol, often together with 3-monochloropropane-1,2-diol (3-MCPD), occurs in the form of esters particularly in refined cooking oils, which are used in a variety of food products. The esters are hydrolyzed in the gastrointestinal tract to form glycidol (and 3-MCPD).

    The aim of the thesis has been to evaluate an approach for cancer risk estimation of genotoxic carcinogens based on a multiplicative (relative) risk model and genotoxic potency. Further, the aim was to estimate the cancer risk for exposure to glycidol via food. Measurement of the internal doses (concentration × time) of glycidol in the studied biological systems, including humans, has been crucial. Glycidol is electrophilic and forms adducts with nucleophilic sites in proteins and DNA. The doses of glycidol were quantified by mass spectrometry: in vivo from adduct levels to hemoglobin (Hb); in vitro from adducts to cob(I)alamin.

    The first part of the thesis concerns the genotoxic potency (genotoxic response per internal dose) of glycidol, measured in vitro by mutation studies and in vivo by micronuclei as a biomarker for genotoxicity (short-term studies in mice). The results were compared to that of ionizing radiation, used as a standard, to estimate the relative genotoxic potency of glycidol: 10 and 15 rad-equ./mMh from mutations and micronuclei, respectively. No induction of micronuclei was observed for the related compound 3-MCPD.

    Tumor incidence from published carcinogenicity studies of glycidol in mice and rats, together with the measured in vivo doses, was evaluated with the relative cancer risk model. A good agreement between predicted and observed tumor incidence was shown, and no significant difference of the obtained cancer risk coefficients (risk per dose) between mice (5.1 % per mMh) and rats (5.4 % per mMh) was observed. The overall results support that the relative risk coefficient (β) is independent of sex, tumor site, and species, and indicated that it can be transferred also to humans. The doubling dose, expressed as 1/β, is the dose that is required to double the background tumor incidence. The mean of the doubling doses from mice and rats (19 mMh) was assumed valid for risk estimation for humans. Transfer of β of glycidol to rad-equ. via its relative genotoxic potency showed a risk coefficient in agreement with the relative cancer risk coefficient of ionizing radiation.

    In the final work, the lifetime (70 years) in vivo doses of glycidol were calculated from measured Hb adduct levels in blood from 50 children and 12 adults, and compared to the doubling dose. A fivefold variation was observed in the in vivo doses. The estimated lifetime excess cancer risk from glycidol exceeds 1/1000. This is much higher than what is considered as an acceptable risk.

    To conclude, the multiplicative (relative) risk model together with relative genotoxic potency is promising to use in an approach for cancer risk estimation and in line with 3R (reduce-refine-replace) initiatives.

  • 12.
    Aasa, Jenny
    et al.
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Abramsson-Zetterberg, Lilianne
    Carlsson, Henrik
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Törnqvist, Margareta
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    The genotoxic potency of glycidol established from micronucleus frequency and hemoglobin adduct levels in mice2017In: Food and Chemical Toxicology, ISSN 0278-6915, E-ISSN 1873-6351, Vol. 100, p. 168-174Article in journal (Refereed)
    Abstract [en]

    Glycidol is a genotoxic animal carcinogen that has raised concern due to its presence in food, as glycidyl fatty acid esters. Here we investigated the genotoxicity of glycidol in BalbC mice (0-120 mg/kg) by monitoring the induction of micronuclei in peripheral blood as a marker of chromosomal damage. The scoring of the micronuclei was assessed by flow cytometry. In the treated mice, the internal dose of glycidol, expressed as area under the concentration-time curve, AUC (mol x L-1 x h; Mh), was measured by dihydroxypropyl adducts to hemoglobin (Hb). The study showed that glycidol induced linear dose dependent increases of Hb adducts (20 pmol/g Hb per mg/kg) and of micronuclei frequencies (12 parts per thousand per mMh). Compared to calculations based on administered dose, an improved dose-response relationship was observed when considering internal dose, achieved through the applied combination of sensitive techniques used for the scoring of micronuclei and AUC estimation of glycidol in the same mice. By comparing with earlier studies on micronuclei induction in mice exposed to ionizing radiation we estimated the radiation dose equivalent (rad-eq.) of glycidol to be ca 15 rad-eq./mMh.

  • 13.
    Aasa, Jenny
    et al.
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Törnqvist, Margareta
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Abramsson-Zetterberg, Lilianne
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry. National Food Agency, Sweden.
    Measurement of micronuclei and internal dose in mice demonstrates that 3-monochloropropane-1,2-diol (3-MCPD) has no genotoxic potency in vivo2017In: Food and Chemical Toxicology, ISSN 0278-6915, E-ISSN 1873-6351, Vol. 109, p. 414-420Article in journal (Refereed)
    Abstract [en]

    In this study 3-monochloropropane-1,2-diol (3-MCPD), a compound that appears as contaminant in refined cooking oils, has been studied with regard to genotoxicity in vivo (mice) with simultaneous measurement of internal dose using state-of-the-art methodologies. Genotoxicity (chromosomal aberrations) was measured by flow cytometry with dual lasers as the frequency of micronuclei in erythrocytes in peripheral blood from BalbC mice intraperitoneally exposed to 3-MCPD (0, 50, 75, 100, 125 mg/kg). The internal doses of 3-MCPD in the mice were calculated from N-(2,3-dihydroxypropyl)-valine adducts to hemoglobin (Hb), quantified at very low levels by high-resolution mass spectrometry.

    Convincing evidence for absence of genotoxic potency in correlation to measured internal doses in the mice was demonstrated, despite relatively high administered doses of 3-MCPD. The results are discussed in relation to another food contaminant that is formed as ester in parallel to 3-MCPD esters in oil processing, i.e. glycidol, which has been studied previously by us in a similar experimental setup. Glycidol has been shown to be genotoxic, and in addition to have ca. 1000 times higher rate of adduct formation compared to that observed for 3-MCPD. The conclusion is that at simultaneous exposure to 3-MCPD and glycidol the concern about genotoxicity would be glycidol.

  • 14.
    Aasa, Jenny
    et al.
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Törnqvist, Margareta
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Granath, Fredrik
    Cancer risk estimation of glycidol based on rodent carcinogenicity studies, a multiplicative risk model and in vivo dosimetryManuscript (preprint) (Other academic)
    Abstract [en]

    Here we evaluate a multiplicative (relative) risk model for more reliable cancer risk estimations of genotoxic compounds. According to this model, cancer risk is proportional to background tumor incidence and to internal dose of the genotoxic compound. A relative risk coefficient is considered to be common across species, sex, and tumor sites. The model has previously been shown to be successfully applied to rodent carcinogenicity data for a few genotoxic compounds. The aim of the present study was to evaluate this risk model for glycidol, a common food contaminant. Tumor data from published glycidol carcinogenicity studies in mice and rats were evaluated with the model, using internal doses estimated from hemoglobin adduct measurements in blood of B6C3F1 mice and Sprague Dawley rats treated with glycidol in short-term exposure studies.

    The evaluation demonstrated that the relative risk model is valid for glycidol. A good agreement between predicted and observed tumor incidence was demonstrated in the animals, supporting a relative risk coefficient that is independent of species, sex, and tumor site. There was no significant difference of the risk coefficients between mice (5.1 % per mMh) and rats (7.1 % per mMh) when the internal doses of glycidol were considered. Altogether, this mechanism-based risk model gives a common and more reliable risk coefficient which could be extrapolated to humans via internal dose measurements, and by considering the background cancer incidence.

  • 15.
    Aasa, Jenny
    et al.
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Vare, Daniel
    Stockholm University, Faculty of Science, Department of Molecular Biosciences, The Wenner-Gren Institute.
    Motwani, Hitesh V.
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Jenssen, Dag
    Stockholm University, Faculty of Science, Department of Molecular Biosciences, The Wenner-Gren Institute.
    Törnqvist, Margareta
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Quantification of the mutagenic potency and repair of glycidol-induced DNA lesions2016In: Mutation research. Genetic toxicology and environmental mutagenesis, ISSN 1383-5718, E-ISSN 1879-3592, Vol. 805, p. 38-45Article in journal (Refereed)
    Abstract [en]

    Glycidol (Gly) is an electrophilic low-molecular weight epoxide that is classified by IARC as probably carcinogenic to humans. Humans might be exposed to Gly from food, e.g. refined vegetable oils, where Gly has been found as a food process contaminant. It is therefore important to investigate and quantify the genotoxicity of Gly as a primary step towards cancer risk assessment of the human exposure. Here, quantification of the mutagenic potency expressed per dose (AUC: area under the concentration time curve) of Gly has been performed in Chinese hamster ovary (CHO) cells, using the HPRT assay. The dose of Gly was estimated in the cell exposure medium by trapping Gly with a strong nucleophile, cob(I)alamin, to form stable cobalamin adducts for analysis by LC-MS/MS. Gly was stable in the exposure medium during the time for cell treatment, and thus the dose in vitro is the initial concentration x cell treatment time. Gly induced mutations in the hprt-gene at ante of 0.08 +/- 0:01 mutations/10(5) cells/mMh. Through comparison with the effect of ionizing radiation in the same system a relative mutagenic potency of 9.5 rad-eq./mMh was obtained, which could be used for comparison of genotoxicity of chemicals and between test systems and also in procedures for quantitative cancer risk assessment. Gly was shown to induce strand breaks, that were repaired by base excision repair. Furthermore, Gly-induced lesions, present during replication, were found to delay the replication fork elongation. From experiments with repair deficient cells, homologous recombination repair and the ERCC1-XPF complex were indicated to be recruited to support in the repair of the damage related to the stalled replication elongation. The type of DNA damage responsible for the mutagenic effect of Gly could not be concluded from the present study.

  • 16.
    Aasa, Jenny
    et al.
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Vryonidis, Efstathios
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Abramsson-Zetterberg, Lilianne
    Törnqvist, Margareta
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Internal dose of glycidol in children and estimation of associated cancer riskManuscript (preprint) (Other academic)
    Abstract [en]

    Children are more susceptible to exposures to harmful compounds compared to adults. Monitoring of the actual exposures in vivo is important to enable risk mitigation actions. The general population, including children, is exposed to the carcinogen glycidol through food. A possible exposure source to glycidol is food containing refined cooking oils where it is present as a process-induced contaminant in the form of fatty acid esters.

    In the present study internal (in vivo) doses of the genotoxic and carcinogenic compound glycidol have been determined in a cohort of 50 children and in a reference group of 12 adults (non-smokers and smokers). The lifetime in vivo doses of glycidol have been calculated from the levels of the hemoglobin (Hb) adduct N-(2,3-dihydroxypropyl)-valine in blood samples from the subjects, demonstrating about a 5-fold variation between the children (71–322 µMh). This variation is likely due to different dietary habits and/or different genotypes/phenotypes of the enzymes involved in the detoxification of glycidol. Data from the adults indicate that the non-smoking subjects are exposed to about the same level as the children, whereas the smoking subjects have about double levels, likely due to the presence of glycidol in tobacco smoke. The estimated exposure to glycidol in the children is higher than those estimated by European Food Safety Authority.

    The calculated relative cancer risk increment due to glycidol exposure demonstrated an unacceptable risk for all subjects. The excess lifetime risk based on the estimated lifetime in vivo doses of glycidol exceeded 1/1000, which should be compared to a generally applied acceptable lifetime risk level of 1/100 000. A small contribution to the internal dose of glycidol from other precursors to the measured Hb adduct, and corresponding contribution to estimated risks from intake of glycidol from food cannot though be excluded.

  • 17.
    Abalos, M.
    et al.
    MTM Research Center, Örebro University, Örebro, Sweden.
    Abad, E.
    Laboratory of Dioxins, Mass Spectrometry Laboratory, Environmental Chemistry Dept., IDÆA-CSIC, Barcelona, Spain.
    van Leeuwen, S. P. J.
    Institute for Environmental Studies (IVM), Vrije University, Amsterdam, Netherlands; RIKILT-Institute of Food Safety, Wageningen, Netherlands.
    Lindström, Gunilla
    Örebro University, School of Science and Technology.
    Fiedler, Heidelore
    UNEP Chemicals, Châtelaine GE, Switzerland.
    de Boer, J.
    Institute for Environmental Studies (IVM), Vrije University, Amsterdam, Netherlands.
    van Bavel, Bert
    Results for PCDD/PCDF and dl-PCBs in the first round of UNEPs biennial global interlaboratory assessment on persistent organic pollutants2013In: TrAC. Trends in analytical chemistry, ISSN 0165-9936, E-ISSN 1879-3142, Vol. 46, p. 98-109Article in journal (Refereed)
    Abstract [en]

    The first worldwide interlaboratory assesment on persistent organic pollutants (POPs) under the Stockholm Convention was organized in the Asian/Pacific, Latin American and African regions during 2009-11.

    A relatively large number of laboratories reported data for the PCDDs/PCDFs and dioxin-like PCBs, especially in the Asian region. Within the Asian region, several participants used high-resolution GC/high-resolution MS systems optimized for dioxin analysis. The availibility of High-resolution mass spectrometer instrumentation is limited in the Latin America and African regions, although recently several new laboratories for dioxins have started in the Latin American region.

  • 18.
    Abbas, Alaa
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Palladium-Catalysed Carbonylative Synthesis of Acylamidines2014Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
  • 19. Abbas, Sk Jahir
    et al.
    Ramacharyulu, P. V. R. K.
    Lo, Hsin-Hsi
    Ali, Sk Imran
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Ke, Shyue-Chu
    A catalytic approach to synthesis of PLP analogs and other environmental protocols in a single handed CaO/TiO2 green nanoparticle2017In: Applied Catalysis B: Environmental, ISSN 0926-3373, E-ISSN 1873-3883, Vol. 210, p. 276-289Article in journal (Refereed)
    Abstract [en]

    As our precursory stage we have focus straight forward on clean catalytic approach for the production of C3 substituted pyridoxal-5 '-phosphate analogues of vitamin B6, and other environmental protocols like photocatalytic activity, green fossil fuels and c-c coupling using efficient biocompatible eggshell related unrivalled materials which show versatility of the catalytic effect on different inorganic support. The eggshell immobilized nanoparticles have encouraging relevance in creation of new molecules and can advantageously be studied by various spectroscopic, thermal and elemental analyses like powder X-ray diffraction (XRD), Raman spectroscopy, UV-vis, Scanning electron microscopy (SEM), Energy dispersive X-ray analysis (EDX), X-ray photoelectron spectroscopy (XPS) and Brunauer-Emmett-Teller (BET) surface area analysis. The elucidate nature of nanoparticles offer: more active site acts as lewis acid, vacancies on the catalyst surface and good to better yield of C3 substituted deoxy and 2-nor deoxy coenzyme pyridoxine (PN), coupling products propargylamines (PA), photo degrading enhancement of MB and nucleophilic substituted fatty acid (BD). This enzyme cofactor explore molecular synthons to synthetic equivalent: 3-deoxy and 2-nor-3-deoxy pyridoxal (PL), pyridoxal oxime (P0), pyridoxamine (PM) and mono phosphate derivative of 3-deoxyPM, 3-deoxyPL respectively and chemistry of selective oxidation and schiff base mechanism was studied and complemented through combined experimental and theoretical molecular orbital calculation consequently. The heterogeneous catalyst has strong selective ability towards selective reducing pyridine diester, bioactive intermediates substances and holds vast potential towards separation for the photogenerated electron-hole pairs and renewable, nontoxic, biodegradable green fossil fuels. The catalyst including environmental concern is reapplicable and strong impressive that can unfold the space of worthy metal component widely and facilitate the scope to take a vital role in different fileds like catalysis, biochemistry, nanoscience, energy and materials science.

  • 20.
    Abbasi, Alireza
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Structural and Spectroscopic Studies of Solvated Metal Ions2005Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Crystallographic and spectroscopic studies have been performed of structures, coordination and chemical bonding for series of trivalent metal ions solvated by two oxygen-coordinating solvents, water and dimethyl sulfoxide (DMSO). The hydrated scandium(III) and lanthanoid(III) ions, La to Lu, are surrounded by tricapped trigonal prisms of aqua ligands in the isomorphous series of trifluoromethanesulfonates, [M(H2O)n](CF3SO3)3. For the smallest ions, M = Er, Tm, Yb, Lu, Sc, the hydration numbers decrease, n = 8.96(5), 8.8(1), 8.7(1), 8.5(1), 8.0(1), respectively, with decreasing size of the ion. The crystal structures at ambient temperature indicate randomly distributed vacancies of the capping oxygen atoms, and 2H solid-state NMR of the diamagnetic [M(H2O)n](CF3SO3)3, M = Sc, Lu, Y and La compounds revealed increasing mobility of the water ligands in the coordination sphere with increasing temperature, also for the fully nonahydrated LaIII and YIII ions. The stretching force constants of the Ln-O bonds, evaluated from vibrational spectroscopy, increased from 0.81 to 1.16 N cm-1 for the Ln-6O trigonal prism in a smooth correlation with the bond distances from La to Lu. For the capping Ln-3O bonds the increase from 0.49 to 0.65 N cm-1 reflects the increased ligand-ligand repulsion with decreasing ion size. This is also the reason for the water deficiency of the Er, Tm, Yb, Lu and Sc salts, and for [Sc(H2O)8.0](CF3SO3)3 the repulsion induced a phase transition at about 185 K that, by low temperature crystallography, was found to distort the coordination of water molecules toward a monocapped trigonal prism around the scandium(III) ion.

    All crystal structures of the octakis(dimethyl sulfoxide)lanthanoid(III) iodides comprise discrete [Ln(dmso)8]3+ complexes surrounded by iodide ions. The lanthanum(III) and praseodymium(III) compounds crystallize in the orthorhombic space group Pbca with more efficient packing than for the heavier and smaller ions in the lanthanoid series, which crystallize in the monoclinic space group P21/n. The group 13 metal ions, aluminium(III), gallium(III), indium(III), thallium(III), and also scandium(III) of group 3, form crystalline hexakis(dimethyl sulfoxide) solvates in the space group R 3, with octahedral MO6 coordination entities, which are increasingly compressed along one threefold axis for increasing ionic size. EXAFS measurements on the solvated ions display similar M-O bond distances in dimethyl sulfoxide solution as in the solid solvates. For all the solid dimethyl sulfoxide solvates the strength and nature of the metal-oxygen bond has been evaluated by normal coordinate analysis of vibrational spectra, and correlated with the S-O stretching vibrational mode.

    Distortions from regular octahedral six coordination are discussed for the hydrated isoelectronic soft mercury(II) and thallium(III) ions in the solid bisaquamercury(II) and trisaquatallium(III) trifluoromethanesulfonates, in terms of pseudo Jahn-Teller effects (PJTE). Mercury(II), generally more strongly influenced by PJTE distortions, displays a 2 + 4 Hg-O coordination forming chains that are held together in sheets by hydrogen bonds and in layers by van der Waals interactions, which explain the fragile structure of the crystals.

  • 21. Abbasi, Alireza
    et al.
    Damian Risberg, Emiliana
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Mink, Janos
    Persson, Ingmar
    Sandström, Magnus
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Sidorov, Yurii V.
    Skripkin, Mikhail Yu.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Ullström, Ann-Sofi
    Crystallographic and Vibrational Spectroscopic Studies of Octakis(dimethyl sulfoxide)lanthanoid(III) Iodides2007In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 46, no 19, p. 7731-7741Article in journal (Refereed)
    Abstract [en]

    The octakis(DMSO) (DMSO = dimethylsulfoxide) neodymium(III), samarium(III), gadolinium(III), dysprosium(III), erbium(III), and lutetium(III) iodides crystallize in the monoclinic space group P21/n (No. 14) with Z = 4, while the octakis(DMSO) iodides of the larger lanthanum(III), cerium(III), and praseodymium(III) ions crystallize in the orthorhombic space group Pbca (No. 61), Z = 8. In all [Ln(OS(Me2)8]I3 compounds the lanthanoid(III) ions coordinate eight DMSO oxygen atoms in a distorted square antiprism. Up to three of the DMSO ligands were found to be disordered and were described by two alternative configurations related by a twist around the metal−oxygen (Ln−O) bond. To resolve the atomic positions and achieve reliable Ln−O bond distances, complete semirigid DMSO molecules with restrained geometry and partial occupancy were refined for the alternative sites. This disorder model was also applied on previously collected data for the monoclinic octakis(DMSO)yttrium(III) iodide. At ambient temperature, the eight Ln−O bond distances are distributed over a range of about 0.1 Å. The average value increases from Ln−O 2.30, 2.34, 2.34, 2.36, 2.38, 2.40 to 2.43 Å (Ln = Lu, Er, Y, Dy, Gd, Sm, and Nd) for the monoclinic [Ln(OSMe2)8]I3 structures, and from 2.44, 2.47 to 2.49 Å (Ln = Pr, Ce, and La) for the orthorhombic structures, respectively. The average of the La−O and Nd−O bond distances remained unchanged at 100 K, 2.49 and 2.43 Å, respectively. Despite longer bond distances and larger Ln−O−S angles, the cell volumes are smaller for the orthorhombic structures (Ln = Pr, Ce, and La) than for the monoclinic structure with Ln = Nd, showing a more efficient packing arrangement. Raman and IR absorption spectra for the [Ln(OS(CH3)2)8]I3 (Ln = La, Ce, Pr, Nd, Gd, Tb, Dy, Er, Lu, and Y) compounds, also deuterated for La and Y, have been recorded and analyzed by means of normal coordinate methods. The force constants for the Ln−O and S−O stretching modes in the complexes increase with decreasing Ln−O bond distance and show increasing polarization of the bonds for the smaller and heavier lanthanoid(III) ions.

  • 22. Abbasi, Alireza
    et al.
    Geranmayeh, Shokoofeh
    Skripkin, Mikhail Y.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Potassium ion-mediated non-covalent bonded coordination polymers2012In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 41, no 3, p. 850-859Article in journal (Refereed)
    Abstract [en]

    Crystal structures and vibrational spectra of three related network-forming coordination complexes have been studied. Two novel thermodynamically stable pseudo-polymorphic solvated rhodium chloro compounds, [cis-RhCl4(DMSO-kappa S)(2)K](n), 1, and [cis-RhCl4(DMSO-kappa S)(2)K center dot 3H(2)O](n), 2, and one metastable compound [trans-RhCl4(DMSO-kappa S)(2)K center dot 0.25H(2)O](n), 3, crystallize at ambient temperature in the orthorhombic space group P2(1)2(1)2(1) for 1, and the monoclinic space groups P2(1)/n and P2(1)/c for 2 and 3, respectively. All three structures contain [RhCl4(DMSO-kappa S)(2)]-complexes in which the rhodium(III) ions bind to two dimethyl sulfoxide (DMSO) sulfur atoms and four chloride ions in distorted octahedral coordination geometries. The complexes are connected in networks via potassium ions interacting with the Cl- and the DMSO oxygen atoms. As the sum of Shannon ionic radii of K+ and Cl- exceeds the K-Cl distances in compounds under study, these compounds can be described as Rh-Cl-K coordination polymers with non-covalent bonding, which is not common in these systems, forming 1- and 2-D networks for 1/2 and 3, respectively. The 2-D network with nano-layered sheets for compound 3 was also confirmed by TEM images. Further evaluation of the bonding in the cis- and trans-[RhCl4(DMSO-kappa S)(2)](-) entities was obtained by recording Raman and FT-IR absorption spectra and assigning the vibrational frequencies with the support of force-field calculations. The force field study of complexes reveals the strong domination of trans-effect (DMSO-kappa S > Cl) over the effect of non-covalent bonding in coordination polymeric structures. The comparison of calculated RhCl, RhS and SO stretching force constants showed evidence of K+-ligand interactions whereas direct experimental evidences of K+-Cl- interaction were not obtained because of strong overlap of the corresponding spectral region with that where lattice modes and Rh-ligand bendings appear.

  • 23. Abbasi, Alireza
    et al.
    Skripkin, Mikhail Yu.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Torapava, Natallia
    Ambidentate coordination of dimethyl sulfoxide in rhodium(III) complexes2011In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 40, no 5, p. 1111-1118Article in journal (Refereed)
    Abstract [en]

    The two dimethyl sulfoxide solvated rhodium(III) compounds, [Rh(dmso-kappa O)(5)(dmso-kappa S)](CF(3)SO(3))(3) (1 & 1* at 298 K and 100 K, respectively) and [Rh(dmso-kappa O)(3)(dmso-kappa S)(2)Cl](CF(3)SO(3))(2) (2), crystallize with orthorhombic unit cells in the space group Pna2(1) (No. 33), Z = 4. In the [Rh(dmso)(6)](3+) complex with slightly distorted octahedral coordination geometry, the Rh-O bond distance is significantly longer with O trans to S, 2.143(6) angstrom (1) and 2.100(6) angstrom (1*), than the mean Rh-O bond distance with O trans to O, 2.019 angstrom (1) and 2.043 angstrom (1*). In the [RhCl(dmso)(5)](3+) complex, the mean Rh-O bond distance with O trans to S, 2.083 angstrom, is slightly longer than that for O trans to Cl, 2.067(4) angstrom, which is consistent with the trans influence DMSO-kappa S > Cl > DMSO-kappa O of the opposite ligands. Raman and IR absorption spectra were recorded and analyzed and a complete assignment of the vibrational bands was achieved with support by force field calculations. An increase in the Rh-O stretching vibrational frequency corresponded to a decreasing trans-influence from the opposite ligand. The Rh-O force constants obtained were correlated with the Rh-O bond lengths, also including previously obtained values for other M(dmso)(6)(3+) complexes with trivalent metal ions. An almost linear correlation was obtained for the MO stretching force constants vs. the reciprocal square of the MO bond lengths. The results show that the metal ion-oxygen bonding of dimethyl sulfoxide ligands is electrostatically dominated in those complexes and that the stretching force constants provide a useful measure of the relative trans-influence of the opposite ligands in hexa-coordinated Rh(III)-complexes.

  • 24. Abbott, Andrew
    et al.
    Addicoat, Matthew
    Aldous, Leigh
    Bhuin, Radha Gobinda
    Borisenko, Natalia
    Lopes, Jose Nuno Canongia
    Clark, Ryan
    Coles, Samuel
    Gomes, Margarida Costa
    Cross, Benjamin
    Everts, Jeffrey
    Firestone, Millicent
    Gardas, Ramesh
    Gras, Matthieu
    Halstead, Simon
    Hardacre, Christopher
    Holbrey, John
    Itoh, Toshiyuki
    Ivanistsev, Vladislav
    Jacquemin, Johan
    Jessop, Philip
    Jones, Robert
    Kirchner, Barbara
    Li, Sichao
    KTH.
    Lynden-Bell, Ruth
    MacFarlane, Doug
    Maier, Florian
    Mezger, Markus
    Padua, Agilio
    Pavel, Octavian D.
    Perkin, Susan
    Purcell, Simon
    Rutland, Mark
    Slattery, John M.
    Suzer, Sefik
    Tamura, Kazuhisa
    Thomas, Morgan L.
    Tiwari, Shraeddha
    Tsuzuki, Seiji
    Uralcan, Betul
    Wallace, William
    Watanabe, Masayoshi
    KTH.
    Wishart, James
    Ionic liquids at interfaces: general discussion2018In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 206, p. 549-586Article in journal (Refereed)
  • 25. Abbrent, S
    et al.
    Plestil, J
    Hlavata, D
    Lindgren, Jan
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Tegenfeldt, Jörgen
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Wendsjö, Å
    Crystallinity and morphology of PVdF-HFP based gel electrolytes.2001In: Polymer, Vol. 42, p. 1407-Article in journal (Refereed)
  • 26.
    Abbrent, Sabina
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry.
    Lithium ion interactions in polymer gel electrolytes: Effect on structure, dynamics and morphology2000Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Polymer electrolytes are an essential part of the modern all-solid lithium battery. Several properties, such as mechanical and thermal stability, good ionic conductivity and compatibility with other materials used in the battery are necessary for a successful material.

    This thesis is focused on the ionic interactions in two electrolyte systems, based on a cross-linked polyethylene oxide (nona(ethylene oxide)dimethacrylate) or a fluorinated copolymer (polyvinylidene fluoride-hexafluoropropylene). Changes of thermal properties and morphology of and coordination in the electrolyte on addition of a lithium salt (LiTFSI) and different types and concentrations of solvents are studied. These properties are shown to control the ionic conductivity of the resulting material, influencing the conductivity mechanism.

    The presumably inert polyvinylidene fluoride is shown to undergo large structural changes, where polar conformations of the polymer backbone appear on salt addition, inducing a different crystalline phase. The lithium cation in the polyethylene oxide based electrolyte can coordinate either to the polymer chain or to the solvent. In for example systems containing propylene carbonate, the lithium ion binds more strongly to the polymer than to the solvent. This is in contrast to the systems with dimethyl sulphoxide where the ion prefers the solvent. This variation in coordination also strongly affects the mobility of the cation, reflected both in diffusion constants and in conductivity data.

    A combination of techniques was necessary to use for a deeper understanding of these complex materials. Coordination has been studied by FTIR and high resolution NMR, dynamics by NMR diffusion measurements and impedance spectroscopy, and morphology by diffraction techniques and DSC.

  • 27. Abdala, Paula M
    et al.
    Safonova, Olga V
    Wiker, Geir
    van Beek, Wouter
    Emerich, Herman
    van Bokhoven, Jeroen A
    Sá, Jacinto
    Szlachetko, Jakub
    Nachtegaal, Maarten
    Scientific opportunities for heterogeneous catalysis research at the SuperXAS and SNBL beam lines.2012In: Chimia (Basel), ISSN 0009-4293, Vol. 66, no 9, p. 699-705Article in journal (Refereed)
    Abstract [en]

    In this short review, we describe the complementary experimental capabilities for catalysis research at two beam lines available to the Swiss community, SuperXAS at SLS (Swiss Light Source, Villigen) and SNBL (Swiss Norwegian Beam lines) at ESRF (European Synchrotron Radiation Facility, Grenoble). Over the years, these two facilities have been developed to provide powerful techniques for structural studies under in situ and operando conditions. These techniques, X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS), and X-ray emission spectroscopy (XES) in combination with Raman or infrared spectroscopy provide new avenues for structure-performance studies of catalysts. Several exemplary studies are used to demonstrate the capability of these facilities.

  • 28.
    Abdel Rehim, Abbi
    et al.
    Stockholm University, Faculty of Science, Department of Analytical Chemistry.
    Abdel Rehim, Mohamed
    Stockholm University, Faculty of Science, Department of Analytical Chemistry.
    Screening and determination of drugs in human saliva utilizing microextraction by packed sorbent and liquid chromatography-tandem mass spectrometry2013In: BMC Biomedical chromotography, ISSN 0269-3879, E-ISSN 1099-0801, Vol. 27, no 9, p. 1188-1191Article in journal (Refereed)
    Abstract [en]

    This study presents a new method for collecting and handling saliva samples using an automated analytical microsyringe and microextraction by packed syringe (MEPS). The screening and determination of lidocaine in human saliva samples utilizing MEPS and liquid chromatography-tandem mass spectrometry (LC-MS/MS) were carried out. An exact volume of saliva could be collected. The MEPS C-8-cartridge could be used for 50 extractions before it was discarded. The extraction recovery was about 60%. The pharmacokinetic curve of lidocaine in saliva using MEPS-LC-MS/MS is reported.

  • 29.
    Abdelhamid, Hani Nasser
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lanthanide Metal-Organic Frameworks and Hierarchical Porous Zeolitic Imidazolate Frameworks: Synthesis, Properties, and Applications2017Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    This thesis presents the synthesis, properties, and applications of two important classes of metal-organic frameworks (MOFs); lanthanide MOFs and hierarchical porous zeolitic imidazolate frameworks (ZIFs). The materials have been characterized using a wide range of techniques including diffraction, imaging, various spectroscopic techniques, gas sorption, dynamical light scattering (DLS) and thermogravimetric analysis (TGA).

    In Chapter 1, the unique features of MOFs and ZIFs as well as their potential applications are summarized. In Chapter 2, different characterization techniques are presented.

    Chapter 3 describes a family of new isoreticular lanthanide MOFs synthesized using tri-topic linkers of different sizes, H3L1-H3L4, denoted SUMOF-7I-IV (Ln) (SU; Stockholm University, Ln = La, Ce, Pr, Nd, Sm, Eu and Gd, Paper I). The SUMOF-7I-III (Ln) contain permanent pores and exhibit exceptionally high thermal and chemical stability. The luminescence properties of SUMOF-7IIs are reported (Paper II). The influences of Ln ions and the tri-topic linkers as well as solvent molecules on the luminescence properties are investigated. Furthermore, the potential of SUMOF-7II (La) for selective sensing of Fe (III) ions and the amino acid tryptophan is demonstrated (Paper III). 

    Chapter 4 presents a simple, fast and scalable approach for the synthesis of hierarchical porous zeolitic imidazolate framework ZIF-8 and ZIF-67 using triethylamine (TEA)-assisted approach (Paper IV). Organic dye molecules and proteins are encapsulated directly into the ZIFs using the one-pot method. The photophysical properties of the dyes are improved through the encapsulation into ZIF-8 nanoparticles (Paper IV). The porosity and surface area of the ZIF materials can be tuned using the different amounts of dye or TEA. To further simplify the synthesis of hierarchical porous ZIF-8, a template-free approach is presented using sodium hydroxide, which at low concentrations induces the formation of zinc hydroxide nitrate nanosheets that serve as in situ sacrificial templates (Chapter 5, Paper V). A 2D leaf-like ZIF (ZIF-L) is also obtained using the method. The hierarchical porous ZIF-8 and ZIF-L show good performance for CO2 sorption.

  • 30.
    Abdelhamid, Hani Nasser
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Bermejo-Gómez, Antonio
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Martín-Matute, Belén
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    A water-stable lanthanide metal-organic framework for fluorimetric detection of ferric ions and tryptophan2017In: Microchimica Acta, ISSN 0026-3672, E-ISSN 1436-5073, Vol. 184, no 9, p. 3363-3371Article in journal (Refereed)
    Abstract [en]

    The preparation of a highly water stable and porous lanthanide metal-organic framework (MOF) nanoparticles (denoted SUMOF-7II; SU refers to Stockholm University) is described. SUMOF-7II was synthesized starting from the tritopic linker of 2,4,6-tri-p-carboxyphenyl pyridine (H3L2) and La(III) as metal clusters. SUMOF-7II forms a stable dispersion and displays high fluorescence emission with small variation over the pH range of 6 to 12. Its fluorescence is selectively quenched by Fe(III) ions compared to other metal ions. The intensity of the fluorescene emission drops drops linearly in 16.6–167 μM Fe(III) concentration range, and Stern-Volmer plots are linear. The limit of detection (LOD) is 16.6 μM (at an S/N ratio of >3). This indicator probe can also be used for selective detection of tryptophan among several amino acids. Compared to the free linker H3L2, SUMOF-7II offers improved sensitivity and selectivity of the investigated species.

  • 31.
    Abdelhamid, Hani Nasser
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Huang, Zhehao
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    El-Zhory, Ahmed M.
    Haoquan, Zheng
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    A Fast and Scalable Approach for Synthesis of Hierarchical Porous Zeolitic Imidazolate Frameworks and One-Pot Encapsulation of Target Molecules2017In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 56, no 15, p. 9139-9146Article in journal (Refereed)
    Abstract [en]

    A trimethylamine (TEA)-assisted synthesis approach that combines the preparation of hierarchical porous zeolitic imidazolate framework ZIF-8 nanoparticles and one-pot encapsulation of target molecules is presented. Two dye molecules, rhodamine B (RhB) and methylene blue (MB), and one protein (bovine serum albumin, BSA) were tested as the target molecules. The addition of TEA into the solution of zinc nitrate promoted the formation of ZnO nanocrystals, which rapidly transformed to ZIF-8 nanoparticles after the addition of the linker 2-methylimidazole (Hmim). Hierarchical porous dye@ZIF-8 nanoparticles with high crystallinity, large BET surface areas (1300–2500 m2/g), and large pore volumes (0.5–1.0 cm3/g) could be synthesized. The synthesis procedure was fast (down to 2 min) and scalable. The Hmim/Zn ratio could be greatly reduced (down to 2:1) compared to previously reported ones. The surface areas, and the mesopore size, structure, and density could be modified by changing the TEA or dye concentrations, or by postsynthetic treatment using reflux in methanol. This synthesis and one-pot encapsulation approach is simple and can be readily scaled up. The photophysical properties such as lifetime and photostability of the dyes could be tuned via encapsulation. The lifetimes of the encapsulated dyes were increased by 3–27-fold for RhB@ZIF-8 and by 20-fold for MB@ZIF-8, compared to those of the corresponding free dyes. The synthesis approach is general, which was successfully applied for encapsulation of protein BSA. It could also be extended for the synthesis of hierarchical porous cobalt-based ZIF (dye@ZIF-67).

  • 32.
    Abdelhamid, Hani Nasser
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Assuit University, Egypt .
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Template-free and room temperature synthesis of hierarchical porous zeolitic imidazolate framework nanoparticles and their dye and CO2 sorption2018In: Green Chemistry, ISSN 1463-9262, E-ISSN 1463-9270, Vol. 20, no 5, p. 1074-1084Article in journal (Refereed)
    Abstract [en]

    Hierarchical porous zeolitic imidazolate framework ZIF-8 nanoparticles have been synthesized using zinc nitrate, 2-methylimidazole (Hmim), and sodium hydroxide. Zinc hydroxide nitrate nanosheets were formed as intermediates that further transformed to hierarchical porous ZIF-8 after the addition of Hmim. These intermediates serve as in situ sacrificial templates and promote the formation of hierarchical porous ZIF-8 without the need for any other templates. The surface area and mesoporosity of the materials can be tuned by adjusting the concentration of NaOH. This method offers a fast and template-free approach for the synthesis of pure hierarchical porous ZIF-8 at room temperature with tunable porosity. The approach has been applied to synthesize two-dimensional ZIF leaf-like materials, ZIF-L. The synthesis of ZIF-8 and ZIF-L can be scaled up with high yields (>80%). The resulting ZIF-8 and ZIF-L materials show very good CO2 sorption properties. ZIF-8 nanoparticles show fast (<5 min), selective, and high efficiency (>95%) uptake of methyl blue in aqueous solution both without and in the presence of other dyes. The results open a new avenue for the understanding of the self-assembly and the formation of hierarchical porous ZIFs.

  • 33.
    Abdelhamid, Hani
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wilk-Kozubek, Magdalena
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Ahmed, M. El-Zohry
    Valiente, Alejandro
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Bermejo-Gomez, Antonio
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Martín-Matute, Belén
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Mudring, Anja-Verena
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Luminescence Properties for a Family of Highly Stable Lanthanide Metal-Organic FrameworksManuscript (preprint) (Other academic)
  • 34.
    Abdelhamid, Hani
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Template-Free Synthesis of Hierarchical Porous Zeolitic Imidazole Frameworks Nanoparticles and their CO2 SorptionManuscript (preprint) (Other academic)
  • 35. Abdel-Hamid, Mohammed K
    et al.
    Macgregor, Kylie A
    Odell, Luke R
    Chau, Ngoc
    Mariana, Anna
    Whiting, Ainslie
    Robinson, Phillip J
    McCluskey, Adam
    1,8-Naphthalimide derivatives: new leads against dynamin I GTPase activity.2015In: Organic and biomolecular chemistry, ISSN 1477-0520, E-ISSN 1477-0539, Vol. 13, no 29Article in journal (Refereed)
    Abstract [en]

    Fragment-based in silico screening against dynamin I (dynI) GTPase activity identified the 1,8-naphthalimide framework as a potential scaffold for the design of new inhibitors targeting the GTP binding pocket of dynI. Structure-based design, synthesis and subsequent optimization resulted in the development of a library of 1,8-naphthalimide derivatives, called the Naphthaladyn™ series, with compounds 23 and 29 being the most active (IC50 of 19.1 ± 0.3 and 18.5 ± 1.7 μM respectively). Compound 29 showed effective inhibition of clathrin-mediated endocytosis (IC50(CME) 66 μM). The results introduce 29 as an optimised GTP-competitive lead Naphthaladyn™ compound for the further development of naphthalimide-based dynI GTPase inhibitors.

  • 36. Abdel-Khalek, Ahmed A.
    et al.
    Ali, M. M.
    Ashour, Radwa
    Abdel-Magied, A. F.
    Chemical Studies on Uranium Extraction from Concentrated Phosphoric Acid by Using PC88A and DBBP Mixture.2011In: Journal of Radioanalytical and Nuclear Chemistry, ISSN 0236-5731, E-ISSN 1588-2780, Vol. 290, p. 353-359Article in journal (Refereed)
    Abstract [en]

    Liquid–liquid extraction of U (VI) from concentrated phosphoric acid by using (2-ethyl hexyl) phosphonic acid, mono (2-ethyl hexyl) ester (PC88A) and di-butyl butyl phosphonate (DBBP) has been investigated. The effect of different factors affecting the extraction process (PC88A concentration, DBBP concentration, shaking time, aqueous/organic phase ratio, phosphoric acid concentration and effect of diluents) have been investigated. The obtained data of temperature on the extraction showed that the enthalpy change is −17.15 kJ mol−1. Uranium was extracted from the strip liquor by using di (2-ethylhexyl) phosphoric acid and tri-octyl phosphine oxide mixture and finally converted to a high purity UO3 product using precipitation with hydrogen peroxide and heat treatment at 365 °C.

  • 37.
    Abdellah, Mohamed
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry. South Valley Univ, Qena Fac Sci, Dept Chem, Qena 83523, Egypt..
    El-Zohry, Ahmed M.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Antila, Liisa J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Windle, Christopher D.
    Univ Cambridge, Dept Chem, Christian Doppler Lab Sustainable SynGas Chem, Lensfield Rd, Cambridge CB2 1EW, England..
    Reisner, Erwin
    Univ Cambridge, Dept Chem, Christian Doppler Lab Sustainable SynGas Chem, Lensfield Rd, Cambridge CB2 1EW, England..
    Hammarström, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Time-Resolved IR Spectroscopy Reveals a. Mechanism with TiO2 as a Reversible Electron Acceptor in a TiO2-Re Catalyst System for CO2 Photoreduction2017In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 139, no 3, p. 1226-1232Article in journal (Refereed)
    Abstract [en]

    Attaching the phosphonated molecular catalyst [(ReBr)-Br-I(bpy)-(CO)(3)](0) to the wide-bandgap semiconductor TiO2 strongly enhances the rate of visible-light-driven reduction of CO2 to CO in dimethylformamide with triethanolamine (TEOA) as sacrificial electron donor. Herein, we show by transient mid-IR spectroscopy that the mechanism of catalyst photoreduction is initiated by ultrafast electron injection into TiO2, followed by rapid (ps-ns) and sequential two-electron oxidation of TEOA that is coordinated to the Re center. The injected electrons can be stored in the conduction band of TiO2 on an ms-s time scale, and we propose that they lead to further reduction of the Re catalyst and completion of the catalytic cycle. Thus, the excited Re catalyst gives away one electron and would eventually get three electrons back. The function of an electron reservoir would represent a role for TiO2 in photocatalytic CO2 reduction that has previously not been considered. We propose that the increase in photocatalytic activity upon heterogenization of the catalyst to TiO2 is due to the slow charge recombination and the high oxidative power of the Re-II species after electron injection as compared to the excited MLCT state of the unbound Re catalyst or when immobilized on ZrO2, which results in a more efficient reaction with TEOA.

  • 38.
    Abdellah, Mohamed
    et al.
    Lund Univ, Div Chem Phys, Box 124, S-22100 Lund, Sweden.;Lund Univ, NanoLund, Box 124, S-22100 Lund, Sweden.;South Valley Univ, Qena Fac Sci, Dept Chem, Qena 83523, Egypt..
    Poulsen, Felipe
    Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark..
    Zhu, Qiushi
    Lund Univ, Div Chem Phys, Box 124, S-22100 Lund, Sweden.;Lund Univ, NanoLund, Box 124, S-22100 Lund, Sweden..
    Zhu, Nan
    Tech Univ Denmark, Dept Chem, Kemitorvet Bldg 207, DK-2800 Lyngby, Denmark.;Dalian Univ Technol, Zhang Dayu Sch Chem, Dalian 116024, Peoples R China..
    Zidek, Karel
    Acad Sci Czech Republ, Inst Plasma Phys, Reg Ctr Special Opt & Optoelect Syst TOPTEC, Za Slovankou 1782-3, Prague 18200 8, Czech Republic..
    Chabera, Pavel
    Lund Univ, Div Chem Phys, Box 124, S-22100 Lund, Sweden.;Lund Univ, NanoLund, Box 124, S-22100 Lund, Sweden..
    Corti, Annamaria
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Hansen, Thorsten
    Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark..
    Chi, Qijin
    Tech Univ Denmark, Dept Chem, Kemitorvet Bldg 207, DK-2800 Lyngby, Denmark..
    Canton, Sophie E.
    DESY, Attosecond Sci Grp, Notkestr 85, D-22607 Hamburg, Germany.;ELI HU Nonprofit Ltd, ELI ALPS, Dugonics Ter 13, H-6720 Szeged, Hungary..
    Zheng, Kaibo
    Lund Univ, Div Chem Phys, Box 124, S-22100 Lund, Sweden.;Lund Univ, NanoLund, Box 124, S-22100 Lund, Sweden.;Qatar Univ, Coll Engn, Gas Proc Ctr, POB 2713, Doha, Qatar..
    Pullerits, Tonu
    Lund Univ, Div Chem Phys, Box 124, S-22100 Lund, Sweden.;Lund Univ, NanoLund, Box 124, S-22100 Lund, Sweden..
    Drastic difference between hole and electron injection through the gradient shell of CdxSeyZn1−xS1−y quantum dots2017In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 9, no 34, p. 12503-12508Article in journal (Refereed)
    Abstract [en]

    Ultrafast fluorescence spectroscopy was used to investigate the hole injection in CdxSeyZn1-xS1-y gradient core-shell quantum dot (CSQD) sensitized p-type NiO photocathodes. A series of CSQDs with a wide range of shell thicknesses was studied. Complementary photoelectrochemical cell measurements were carried out to confirm that the hole injection from the active core through the gradient shell to NiO takes place. The hole injection from the valence band of the QDs to NiO depends much less on the shell thickness when compared to the corresponding electron injection to n-type semiconductor (ZnO). We simulate the charge carrier tunneling through the potential barrier due to the gradient shell by numerically solving the Schrodinger equation. The details of the band alignment determining the potential barrier are obtained from X-ray spectroscopy measurements. The observed drastic differences between the hole and electron injection are consistent with a model where the hole effective mass decreases, while the gradient shell thickness increases.

  • 39. Abdellah, Mohamed
    et al.
    Zhang, Shihuai
    Wang, Mei
    Hammarstrom, Leif
    Competitive Hole Transfer from CdSe Quantum Dots to Thiol Ligands in CdSe-Cobaloxime Sensitized NiO Films Used as Photocathodes for H-2 Evolution2017In: ACS ENERGY LETTERS, ISSN 2380-8195, Vol. 2, no 11, p. 2576-2580Article in journal (Refereed)
    Abstract [en]

    Quantum dot (QD) sensitized NiO photocathodes rely on efficient photoinduced hole injection into the NiO valence band. A system of a mesoporous NiO film co-sensitized with CdSe QDs and a molecular proton reduction catalyst was studied. While successful electron transfer from the excited QDs to the catalyst is observed, most of the photogenerated holes are instead quenched very rapidly (ps) by hole trapping at the surface thiols of the capping agent used as linker molecules. We confirmed our conclusion by first using a thiol free capping agent and second varying the thiol concentration on the QD's surface. The later resulted in faster hole trapping as the thiol concentration increased. We suggest that this hole trapping by the linker limits the H-2 yield for this photocathode in a device.

  • 40.
    Abdellah, Mohamed
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry. South Valley Univ, Qena Fac Sci, Dept Chem, Qena 83523, Egypt.
    Zhang, Shihuai
    Dalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Wang, Mei
    Dalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Hammarström, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Competitive Hole Transfer from CdSe Quantum Dots to Thiol Ligands in CdSe-Cobaloxime Sensitized NiO Films Used as Photocathodes for H-2 Evolution2017In: ACS Energy Letters, ISSN 2380-8195, Vol. 2, no 11, p. 2576-2580Article in journal (Refereed)
    Abstract [en]

    Quantum dot (QD) sensitized NiO photocathodes rely on efficient photoinduced hole injection into the NiO valence band. A system of a mesoporous NiO film co-sensitized with CdSe QDs and a molecular proton reduction catalyst was studied. While successful electron transfer from the excited QDs to the catalyst is observed, most of the photogenerated holes are instead quenched very rapidly (ps) by hole trapping at the surface thiols of the capping agent used as linker molecules. We confirmed our conclusion by first using a thiol free capping agent and second varying the thiol concentration on the QD's surface. The later resulted in faster hole trapping as the thiol concentration increased. We suggest that this hole trapping by the linker limits the H-2 yield for this photocathode in a device.

  • 41.
    Abdel-Magied, Ahmed F.
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Arafa, Wael A. A.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Laine, Tanja M.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Shatskiy, Andrey
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Kärkäs, Markus D.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Åkermark, Björn
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Johnston, Eric V.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Substituent Effects in Molecular Ruthenium Water Oxidation Catalysts Based on Amide Ligands2017In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 9, no 9, p. 1583-1587Article in journal (Refereed)
    Abstract [en]

    The production of clean and sustainable energy is considered as one of the most urgent issues for our society. Mastering the oxidation of water to dioxygen is essential for the production of solar fuels. A study of the influence of the substituents on the catalytic activity of a series of mononuclear Ru complexes (2a-e) based on a tetradentate ligand framework is presented. At neutral pH, using [Ru(bpy)(3)](PF6)(3) (bpy=2,2'-bipyridine) as the terminal oxidant, a good correlation between the turnover frequency (TOF) and the Hammett sigma(meta) parameters was obtained. Additionally, a general pathway for the deactivation of Ru-based catalysts 2a-e during the catalytic oxidation of water through poisoning by carbon monoxide was demonstrated. These results highlight the importance of ligand design for fine-tuning the catalytic activity of water oxidation catalysts.

  • 42.
    Abdel-Magied, Ahmed F.
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Shatskiy, Andrey
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Liao, Rong-Zhen
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Laine, Tanja M.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Arafa, Wael A. A.
    Stockholm University, Faculty of Science, Department of Organic Chemistry. University Fayoum, Egypt.
    Siegbahn, Per E. M.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Kärkäs, Markus D.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Åkermark, Bjorn
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Johnston, Eric V.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Chemical and Photochemical Water Oxidation Mediated by an Efficient Single-Site Ruthenium Catalyst2016In: ChemSusChem, ISSN 1864-5631, E-ISSN 1864-564X, Vol. 9, no 24, p. 3448-3456Article in journal (Refereed)
    Abstract [en]

    Water oxidation is a fundamental step in artificial photosynthesis for solar fuels production. In this study, we report a single-site Ru-based water oxidation catalyst, housing a dicarboxylate-benzimidazole ligand, that mediates both chemical and light-driven oxidation of water efficiently under neutral conditions. The importance of the incorporation of the negatively charged ligand framework is manifested in the low redox potentials of the developed complex, which allows water oxidation to be driven by the mild one-electron oxidant [Ru(bpy)(3)](3+) (bpy = 2,2'-bipyridine). Furthermore, combined experimental and DFT studies provide insight into the mechanistic details of the catalytic cycle.

  • 43. Abdel-Rehim, Abbi
    et al.
    Abdel-Rehim, Mohamed
    Stockholm University, Faculty of Science, Department of Analytical Chemistry.
    Advantages of Saliva Sampling in Bioanalysis Using Microextraction by Packed Sorbent and Dried Saliva Spot with LC-MS-MS2014In: LC GC Europe, ISSN 1471-6577, Vol. 27, no 10, p. 529-531Article in journal (Refereed)
    Abstract [en]

    Saliva offers a fast and non-invasive sampling matrix for determining drug concentration levels, making it a suitable alternative to plasma and blood. During the analysis of biological samples attention is focused on sample pre-treatment. In addition, liquid chromatography coupled to tandem mass spectrometry (LC-MS-MS) is often the method of choice in bioanalysis because of the good selectivity and good sensitivity of the technique. In this article, two sample handling and sample preparation methods for saliva samples are presented and discussed. The first method is microextraction by packed sorbent (MEPS), and the second method is dried saliva spot (DSS). Both methods were applied for determining the presence of lidocaine in saliva.

  • 44. Abdel-Rehim, Abbi
    et al.
    Abdel-Rehim, Mohamed
    Stockholm University, Faculty of Science, Department of Analytical Chemistry.
    Dried saliva spot as a sampling technique for saliva samples2014In: BMC Biomedical chromotography, ISSN 0269-3879, E-ISSN 1099-0801, Vol. 28, no 6, p. 875-877Article in journal (Refereed)
    Abstract [en]

    For the first time, dried saliva spot (DSS) was used as a sampling technique for saliva samples. In the DSS technique 50 L of saliva was collected on filter paper and the saliva was then extracted with an organic solvent. The local anesthetic lidocaine was used as a model compound, which was determined in the DSS using liquid chromatography and mass spectrometry. The results obtained for the determination of lidocaine in saliva using DSS were compared with those from a previous study using a microextraction by packed sorbent syringe as the sampling method for saliva. This study shows that DSS can be used for the analysis of saliva samples. The method is promising and very easy in terms of sampling and extraction procedures. The results from this study are in good agreement with those from our previous work on the determination of lidocaine in saliva. DSS can open a new dimension in the saliva handling process in terms of sampling, storing and transport.

  • 45.
    Abdel-Rehim, Abbi
    et al.
    Stockholm University, Faculty of Science, Department of Analytical Chemistry.
    Abdel-Rehim, Mohamed
    Stockholm University, Faculty of Science, Department of Analytical Chemistry.
    Evaluation of microextraction by packed sorbent and micro-liquid chromatography-tandem mass spectrometry as a green approach in bioanalysis2013In: BMC Biomedical chromotography, ISSN 0269-3879, E-ISSN 1099-0801, Vol. 27, no 10, p. 1225-1233Article in journal (Refereed)
    Abstract [en]

    In this study the use of micro-liquid chromatography coupled to tandem mass spectrometry (LC-MS/MS) was investigated in routine bioanalysis application for separation and quantification of pro-drug AZD6319 (developed for aldezheimer treatment). Microextraction by packed sorbent (MEPS) was used as sample clean-up method. The focus of this study was put on the evaluation of the usability of smaller column diameters such as 1.0 and 0.3mm instead of 2.1mm in bioanalysis application to reduce solvent consumption and sample volumes. Solvent consumption was reduced by 80% when a 1.0mm column was used compared with 2.1mm column. Robustness of the micro-columns in terms of accuracy and precision was investigated. The application of LC-MS/MS for the quantitative analysis of AZD6319 in plasma samples showed good selectivity, accuracy and precision. The coefficients of determination (R-2) were >0.998 for all runs using plasma samples on the studied micro-columns. The inter-day accuracy values for quality control samples ranged from 99 to 103% and from 96 to 105% for 0.3x50mm and 1.0x50mm columns, respectively. The inter-day precision values ranged from 4.0 to 9.0% and from 4.0 to 8.0% for 0.3x50 and 1.0x50mm columns, respectively. In addition the sensitivity was increased by three times using a 1.0mm column compared with 2.1mm. Furthermore, robustness of the micro-columns from different manufacturers was investigated.

  • 46. Abdel-Rehim, M.
    et al.
    Altun, Zeki
    Blomberg, Lars G
    Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences.
    New trend in sample preparation: On-line microextraction in packed syringe (MEPS) for LC and GC applications, Part II, Determination of ropivacaine and its metabolites in human plasma samples using MEPS-LC-MS-MS2004In: J. Mass Spectr., 39 (2004) 1488-1493Article in journal (Refereed)
  • 47. Abdel-Rehim, M.
    et al.
    Carlsson, Gunilla
    Karlstad University, Faculty of Health, Science and Technology (starting 2013), Paper Surface Centre. Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences. Karlstad University, Faculty of Technology and Science, Materials Science.
    Bielenstein, M.
    Arvidsson, T.
    Blomberg, Lars G
    Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences.
    Evaluation of Solid-Phase microextraction (SPME) for Study of the protein Binding in Human Plasma Samples,2000In: J. Chromatogr. Sci., 38 (2000) 458-464Article in journal (Refereed)
  • 48. Abdel-Rehim, M.
    et al.
    Hassan, Z.
    Blomberg, Lars G
    Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences.
    Hassan, M.
    Determination of Busulphan in plasma samples by gas chromatography-mass spectrometry (GC-MS) using on-line derivatization utilizing solid-phase microextraction (SPME)2003In: J. Therapeutic Drug Monitoring, 25 (2003) 400-406Article in journal (Refereed)
  • 49. Abdel-Rehim, M.
    et al.
    Skansen, P.
    Vita, M.
    Hassan, Z.
    Blomberg, Lars G
    Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences.
    Hassan, M.
    Microextraction in packed syringe / liquid chromatography /electrospray tandem mass spectrometry (MEPS/LC/MS/MS) for quantification of olomoucine in human plasma samples2005In: Anal.Chim. Acta., 539 (2005) 35-39Article in journal (Refereed)
  • 50.
    Abdel-Rehim, Mohamed
    et al.
    AstraZeneca R&D Södertälje, Södertälje, Sweden.
    Andersson, L.I.
    AstraZeneca R&D Södertälje, Södertälje, Sweden.
    Altun, Zeki
    Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences.
    Blomberg, Lars G
    Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences.
    Microextraction in Packed Syringe Online with Liquid Chromatography-Tandem Mass Spectrometry: Molecularly imprinted polymer as packing material for MEPS in selective extraction of ropivacaine from plasma2006In: Journal of Liquid Chromatography & Related Technologies, ISSN 1082-6076, E-ISSN 1520-572X, Vol. 29, no 12, p. 1725-1736Article in journal (Refereed)
    Abstract [en]

    The excellent performance of a new sample preparation method, microextraction in packed syringe (MEPS), was recently illustrated by online LC‐MS and GS‐MS assays of local anaesthetics in plasma samples. In the method, approximately 1 mg of solid packing material was inserted into a syringe (100–250 µL) as a plug. Sample preparation took place on the packed bed. The new method was easy to use, fully automated, of low cost, and rapid in comparison with previously used methods. This paper presents the use of molecularly imprinted polymers (MIPs) as packing material for higher extraction selectivity. Development and validation of a method for MIP‐MEPS online with LC‐MS‐MS using ropivacaine in plasma as model compound were investigated. A bupivacaine imprinted polymer was used. The method was validated and the standard curves were evaluated by means of quadratic regression and weighted by inverse of the concentration: 1/x for the calibration range 2–2000 nM. The applied polymer could be used more than 100 times before the syringe was discarded. The extraction recovery was 60%. The results showed high correlation coefficients (R 2 >0.999) for all runs. The accuracy, given as a percentage deviation from the nominal concentration values, ranged from -6% to 3%. The precision, given as the relative standard deviation, at three different concentrations (QC samples) was consistently about 3% to 10%. The limit of quantification was 2 nM.

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