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  • 1. Abrahama, Sheela A
    et al.
    Edwards, Katarina
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Karlsson, Göran
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Hudona, Norma
    Mayera, Lawrence D.
    Bally, Marcel B.
    An evaluation of transmembrane ion gradient-mediated encapsulation of topotecan within liposomes2004In: Journal of Controlled Release, Vol. 96, no 3, p. 449-461Article in journal (Refereed)
  • 2.
    Abrahamsson, Maria
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Photochemistry and Molecular Science.
    Lundqvist, Maria
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry.
    Wolpher, Henriette
    Johansson, Olof
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Photochemistry and Molecular Science.
    Eriksson, Lars
    Bergquist, Jonas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry.
    Rasmussen, Torben
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
    Becker, Hans-Christian
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Photochemistry and Molecular Science.
    Hammarström, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Photochemistry and Molecular Science.
    Norrby, Per-Ola
    Åkermark, Björn
    Persson, Petter
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry.
    Steric influence on the excited-state lifetimes of ruthenium complexes with bipyridyl-alkanylene-pyridyl ligands.2008In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 47, no 9, p. 3540-3548Article in journal (Refereed)
    Abstract [en]

    The structural effect on the metal-to-ligand charge transfer (MLCT) excited-state lifetime has been investigated in bis-tridentate Ru(II)-polypyridyl complexes based on the terpyridine-like ligands [6-(2,2'-bipyridyl)](2-pyridyl)methane (1) and 2-[6-(2,2'-bipyridyl)]-2-(2-pyridyl)propane (2). A homoleptic ([Ru(2)(2)](2+)) and a heteroleptic complex ([Ru(ttpy)(2)](2+)) based on the new ligand 2 have been prepared and their photophysical and structural properties studied experimentally and theoretically and compared to the results for the previously reported [Ru(1)(2)](2+). The excited-state lifetime of the homoleptic Ru-II complex with the isopropylene-bridged ligand 2 was found to be 50 times shorter than that of the corresponding homoleptic Ru-II complex of ligand 1, containing a methylene bridge. A comparison of the ground-state geometries of the two homoleptic complexes shows that steric interactions involving the isopropylene bridges make the coordination to the central Ru-II ion less octahedral in [Ru(2)(2)](2+) than in [Ru(1)(2))(2+). Calculations indicate that the structural differences in these complexes influence their ligand field splittings as well as the relative stabilities of the triplet metal-to-ligand charge transfer ((MLCT)-M-3) and metal-centered ((MC)-M-3) excited states. The large difference in measured excited-state lifetimes for the two homoleptic Ru-II complexes is attributed to a strong influence of steric interactions on the ligand field strength, which in turn affects the activation barriers for thermal conversion from (MLCT)-M-3 states to short-lived (MC)-M-3 states.

  • 3.
    Afifi, Hala
    et al.
    King’s College London, Institute of Pharmaceutical Science, U.K..
    Karlsson, Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Heenan, Richard K
    ISIS-CCLRC, Rutherford Appleton Laboratory, U.K..
    Dreiss, Cécile A
    King’s College London, Institute of Pharmaceutical Science, U.K..
    Solubilization of Oils or Addition of Monoglycerides Drives the Formation of Wormlike Micelles with an Elliptical Cross-Section in Cholesterol-Based Surfactants: A Study by Rheology, SANS, and Cryo-TEM2011In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 27, no 12, p. 7480-7492Article in journal (Refereed)
    Abstract [en]

    We report the formation of wormlike micelles (WLM) in poly(oxyethylene) cholesteryl ether (ChEO(10)) aqueous solutions by the addition of lipophilic monoglycerides at room temperature (monolaurin (ML), monocaprin (MC), and monocaprylin (MCL)) bearing 12-, 10-, and 8-carbon alkyl chains, respectively. A combination of rheology, small-angle neutron scattering (SANS), and cryo-TEM was used to study their viscoelastic properties and structure. With the successive addition of cosurfactant, a significant increase in viscosity and a clear solidlike behavior is obtained, suggesting the formation of a viscoelastic network of wormlike micelles. Only for MCL is typical Maxwellian behavior obtained. The onset of micellar growth, as detected by the occurrence of solidlike behavior and a significant increase in viscosity, is obtained for 0.30 (1 wt %), 0.34 (1 wt %), and 0.60 (1.5 wt %) cosurfactant/ChEO(10) molar ratios with ML, MC, and MCL, respectively. With ML and MC, extremely long relaxation times (exceeding 20 s) compared to those of MCL are obtained, and zero-shear viscosity values are more than 1 order of magnitude higher than with MCL. These results show that cosurfactants with longer alkyl chain lengths (ML and MC) induce the formation of longer wormlike micelles and do so at lower concentrations. SANS measurements on dilute solutions confirm that the viscoelastic behavior correlates with an increase in contour length and reveals an elliptical cross-section with an axial ratio of around 2. Cryo-TEM images provide visual evidence of the wormlike micelles and confirm the elliptical shape of the cross-section. The addition of small amounts of aliphatic oils (ethyl butyrate, EB, and ethyl caprylate, EC) and cyclic oils (peppermint, PP, and tea tree, TT, oils) to ChEO(10) solutions induces wormlike micelle formation at a lower cosurfactant concentration or even in its absence (for PP, TT, and EC) because of their probable localization in the palisade layer. The viscosity peak and height of the plateau modulus occur at increasing monoglyceride concentration following the order PP ≈ TT > EC > EB > no oil.

  • 4.
    Agback, M
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Lunell, S
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Hussenius, A
    Department of Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Matsson, O
    Department of Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Theoretical studies of proton transfer reactions in 1-methylindene1998In: ACTA CHEMICA SCANDINAVICA, ISSN 0904-213X, Vol. 52, no 5, p. 541-548Article in journal (Refereed)
    Abstract [en]

    The base-catalysed 1,3-proton transfer reactions in 1-methylindene have been studied theoretically in polar (water) and unpolar (cyclohexane) solvents, respectively, for two different choices of bases, namely ammonia and trimethylamine (TMA), using the SM

  • 5.
    Agmo Hernandez, Victor
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Hermes, Michael
    Milchev, Alexander
    Scholz, Fritz
    The overall adhesion-spreading process of liposomes on a mercury electrode is controlled by a mixed diffusion and reaction kinetics mechanism2009In: Journal of Solid State Electrochemistry, ISSN 1432-8488, E-ISSN 1433-0768, Vol. 13, no 4, p. 639-649Article in journal (Refereed)
    Abstract [en]

    Using high-resolution chronoamperometric measurements, with sampling each 1.333 micro s, the initial step of the adhesion-spreading of liposomes on a mercury electrode was studied. These measurements allow getting a deeper insight into the first interaction of the liposomes with the mercury electrode, and they show that the overall adhesion-spreading process at different potentials is partially controlled by a fast but weak interaction equilibrium resulting in a mixed diffusion- and reaction-kinetics-controlled mechanism of the overall reaction.

  • 6.
    Agmo Hernández, Víctor
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Karlsson, Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Edwards, Katarina
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Intrinsic Heterogeneity in Liposome Suspensions Caused by the Dynamic Spontaneous Formation of Hydrophobic Active Sites in Lipid Membranes2011In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 27, no 8, p. 4873-4883Article in journal (Refereed)
    Abstract [en]

    The spontaneous, dynamic formation of hydrophobic active sites in lipid bilayer membranes is studied and characterized. It is shown that the rates of formation and consumption of these active sites control at least two important properties of liposomes: their affinity for hydrophobic surfaces and the rate by which they spontaneously release encapsulated molecules. The adhesion and spreading of liposomes onto hydrophobic polystyrene nanoparticles and the spontaneous leakage of an encapsulated fluorescent dye were monitored for different liposome compositions employing Cryo-TEM, DLS, and fluorescence measurements. It was observed that an apparently homogeneous, monodisperse liposome suspension behaves as if composed by two different populations: a fast leaking population that presents affinity for the hydrophobic substrate employed, and a slow leaking population that does not attach immediately to it. The results reported here suggest that the proportion of liposomes in each population changes over time until a dynamic equilibrium is reached. It is shown that this phenomenom can lead to irreproducibility in, for example, spontaneous leakage experiments, as extruded liposomes leak much faster just after preparation than 24 h afterward. Our findings account for discrepancies in several experimental results reported in the literature. To our knowledge, this is the first systematic study addressing the issue of an existing intrinsic heterogeneity of liposome suspensions.

  • 7.
    Agmo Hernandez, Victor
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Milchev, Alexander
    Scholz, Fritz
    Study of the temporal distribution of the adhesion-spreading events of liposomes on a mercury electrode2009In: Journal of Solid State Electrochemistry, ISSN 1432-8488, E-ISSN 1433-0768, Vol. 13, no 7, p. 1111-1114Article in journal (Refereed)
    Abstract [en]

    The formal analysis of the mechanism of adhesion spreading of liposomes at mercury electrodes shares several characteristics with the mechanism of metal nucleation at electrodes. It is shown that the description of the temporal distribution of the adhesion-spreading events is similar to that of the temporal distribution of metal clusters. Both processes are stochastic in nature and can be described by the Poisson distribution. Using this approach, a previously proposed model for the overall adhesion-spreading mechanism, considering the formation of active sites on the liposome and the actual attachment of the liposomes to the mercury surface, is validated.

  • 8.
    Agrios, Alexander G.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Hagfeldt, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Low-temperature TiO2 Films for Dye-sensitized Solar Cells: Factors Affecting Energy Conversion Efficiency2008In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 112, no 27, p. 10021-10026Article in journal (Refereed)
    Abstract [en]

    Semiconductor films prepd. by electrostatic layer-by-layer deposition can be used to fabricate dye-sensitized solar cells after low-temp. treatment (150 DegC). However, the resulting photocurrent is much less than when the film is sintered at 500 DegC. The difference in short-circuit current is a factor of 2.2 with the Ru-based dye N719 and is 3.5 with the org. dye D5. The photocurrent at a given wavelength is proportional to the light-harvesting efficiency, charge injection effciency, and charge collection efficiency. Sintered films take up more than 60% more of either dye than unsintered films and therefore absorb more photons. Electron injection is hindered in unsintered films due to a conduction band edge potential 100 mV more neg. than in a sintered electrode. Addnl. injection effects could be due to adsorption of the dye to polymer rather than to TiO2 in unsintered films, although our measurements were inconclusive on this point. Kinetic studies show electron transport times (ttr) an order of magnitude faster then electron lifetimes (te) in both sintered and unsintered electrodes. Furthermore, a Li+ insertion expt. shows that both films have good elec. connectivity between TiO2 nanoparticles. Unsintered films thus exhibit efficient charge transport despite the presence of polymer and the lack of heat treatment to induce necking.

  • 9.
    Ahlgren, Joakim
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry.
    Organic Phosphorus Compounds in Aquatic Sediments: Analysis, Abundance and Effects2006Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Phosphorus (P) is often the limiting nutrient in lacustrine and brackish eco-systems, and enhanced input of P into an aquatic system might therefore negatively impact the environment. Because modern waste water manage-ment have reduced external P input to surface waters, internal P loading from the sediment has become one of the main P sources to aquatic ecosys-tems, in which relatively unknown organic P compounds seem to be more active in P recycling than previously thought.

    This thesis focus is on improving analysis methods for organic P com-pounds in lacustrine and brackish sediments, as well as determining which of these compounds might be degraded, mobilized and subsequently recycled to the water column and on what temporal scale this occur. In both lacustrine and brackish environments, the most labile P compound was pyrophosphate, followed by different phosphate diesters. Phosphate monoesters were the least labile organic P compounds and degraded the slowest with sediment depth. In regulated lakes, it was shown that pyrophosphate and polyphos-phate compound groups were most related to lake trophic status, thus indi-cating their involvement in P cycling. This thesis also indicates faster P turn-over in sediment from the brackish environment compared to sediment from the lacustrine environment.

    A comparison of organic P extraction procedures showed that pre-extraction with EDTA, and NaOH as main extractant, was most efficient for total P extraction. Using buffered sodium dithionite (BD) as a pre-extractant and NaOH as main extractant was most efficient for extracting the presuma-bly most labile organic P compound groups, pyrophosphate and polyphos-phate. Furthermore, it was determined that organic P compounds associated with humic substances were more recalcitrant than other P compounds, that the BD step used in traditional P fractionation might extract phosphate monoesters, and that NMR is a statistically valid method for quantification of organic P compounds in sediment extracts.

    List of papers
    1. Depth attenuation of biogenic phosphorus compounds in lake sediment measured by 31P NMR
    Open this publication in new window or tab >>Depth attenuation of biogenic phosphorus compounds in lake sediment measured by 31P NMR
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    2005 (English)In: Environmental Science and Technology, ISSN 0013-936, Vol. 39, no 3, p. 867-872Article in journal (Refereed) Published
    National Category
    Natural Sciences
    Identifiers
    urn:nbn:se:uu:diva-94212 (URN)
    Available from: 2006-03-31 Created: 2006-03-31 Last updated: 2017-11-30Bibliographically approved
    2. Characterization of phosphorus in sequential extracts from lake sediments using P-31 nuclear magnetic resonance spectroscopy
    Open this publication in new window or tab >>Characterization of phosphorus in sequential extracts from lake sediments using P-31 nuclear magnetic resonance spectroscopy
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    2006 (English)In: Canadian Journal of Fisheries and Aquatic Sciences, ISSN 0706-652X, E-ISSN 1205-7533, Vol. 63, no 8, p. 1686-1699Article in journal (Refereed) Published
    Abstract [en]

    Phosphorus (P) compounds in three different lake surface sediments were extracted by sequential P extraction and identified by P-31 nuclear magnetic resonance (P-31 NMR) spectroscopy. The extraction procedure primarily discriminates between inorganic P-binding sites but most extraction steps also contained P not reacting (nrP) with the molybdenum complex during P analyses. In all three lakes, the nrP dominated in the NaOH extracts. Nonreactive P from the dystrophic lake was dominated by potentially recalcitrant P groups such as orthophosphate monoesters, while the nrP in the two more productive lakes also contained polyphosphates, pyrophosphate, and organic P groups such as P lipids and DNA-P that may be important in remineralization and recycling to the water column. In addition, polyphosphates showed substantial dynamics in settling seston. The Humic-P pools (P associated with humic acids) showed strong signals of orthophosphate monoesters in all three lakes, which supported the assumption that P-containing humic compounds are indeed recovered in this fraction, although other organic P forms are also present. Thus, in addition to expanding the understanding of which organic P forms that are present in lake sediments, the P-31 NMR technique also demonstrated that the chemical extraction procedure may provide some quantification of recalcitrant versus labile organic P forms.

    National Category
    Biological Sciences
    Identifiers
    urn:nbn:se:uu:diva-94213 (URN)10.1139/F06-070 (DOI)000239655100003 ()
    Available from: 2006-03-31 Created: 2006-03-31 Last updated: 2017-12-14Bibliographically approved
    3. Degradation of organic phosphorus compounds in anoxic Baltic Sea sediments: A P-31 nuclear magnetic resonance study
    Open this publication in new window or tab >>Degradation of organic phosphorus compounds in anoxic Baltic Sea sediments: A P-31 nuclear magnetic resonance study
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    2006 (English)In: Limnology and Oceanography, ISSN 0024-3590, E-ISSN 1939-5590, Vol. 51, no 5, p. 2341-2348Article in journal (Refereed) Published
    Abstract [en]

    The composition and abundance of phosphorus extracted by NaOH-ethylenediaminetetraacetic acid from anoxic Northwest Baltic Sea sediment was characterized and quantified using solution P-31 nuclear magnetic resonance. Extracts from sediment depths down to 55 cm, representing 85 yr of deposition, contained 18.5 g m(-2) orthophosphate. Orthophosphate monoesters, teichoic acid P, microbial P lipids, DNA P, and pyrophosphate corresponded to 6.7, 0.3, 1.1, 3.0, and 0.03 g P m(-2), respectively. The degradability of these compound groups was estimated by their decline in concentration with sediment depth. Pyrophosphate had the shortest half-life (3 yr), followed by microbial P lipids with a half-life of 5 yr, DNA P (8 yr), and orthophosphate monoesters (16 yr). No decline in concentration with sediment depth was observed for orthophosphate or teichoic acid P.

    National Category
    Biological Sciences
    Identifiers
    urn:nbn:se:uu:diva-94214 (URN)000240673800036 ()
    Available from: 2006-03-31 Created: 2006-03-31 Last updated: 2017-12-14Bibliographically approved
    4. Biogenic phosphorus in oligotrophic mountain lake sediments: Differences in composition measured with NMR spectroscopy
    Open this publication in new window or tab >>Biogenic phosphorus in oligotrophic mountain lake sediments: Differences in composition measured with NMR spectroscopy
    Show others...
    2006 (English)In: Water Research, ISSN 0043-1354, E-ISSN 1879-2448, Vol. 40, no 20, p. 3705-3712Article in journal (Refereed) Published
    Abstract [en]

    Phosphorus (P) composition in alkaline sediment extracts from three Swedish oligotrophic mountain lakes was investigated using P-31-NMR spectroscopy. Surface sediments from one natural lake and two mature reservoirs, one of which has received nutrient additions over the last 3 years, were compared with respect to biogenic P composition. The results show significant differences in the occurrence of labile and biogenic P species in the sediments of the different systems. The P compound groups that varied most between these three systems were pyrophosphate and polyphosphates, compound groups known to play an important role in sediment P recycling. The content of these compound groups was lowest in the reservoirs and may indicate a coupling between anthropogenic disturbances (i.e., impoundment) to a water system and the availability of labile P species in the sediment. A statistical study was also conducted to determine the accuracy and reliability of using P-31-NMR spectroscopy for quantification of sediment P forms.

    Keywords
    phosphorus species, P-31-NMR spectroscopy, reservoirs, oligotrophication, method validation, P-31-NMR accuracy
    National Category
    Biological Sciences
    Identifiers
    urn:nbn:se:uu:diva-94215 (URN)10.1016/j.watres.2006.09.006 (DOI)000242988600005 ()17070896 (PubMedID)
    Available from: 2006-03-31 Created: 2006-03-31 Last updated: 2017-12-14Bibliographically approved
    5. Degradation rates of organic phosphorus in lake sediment
    Open this publication in new window or tab >>Degradation rates of organic phosphorus in lake sediment
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    2007 (English)In: Biogeochemistry, ISSN 0168-2563, E-ISSN 1573-515X, Vol. 82, no 1, p. 15-28Article in journal (Refereed) Published
    Abstract [en]

    Phosphorus (P) binding groups were identified in phytoplankton, settling particles, and sediment profiles by 31P NMR spectroscopy from the Swedish mesotrophic Lake Erken. The 31P NMR analysis revealed that polyphosphates and pyrophosphates were abundant in the water column, but rapidly mineralized in the sediment. Orthophosphate monoesters and teichoic acids degraded more slowly than DNA-P, polyphosphates, and P lipids. Humic acids and organic acids from phytoplankton were precipitated from the NaOH extract by acidification and identified by 31P NMR spectroscopy. The precipitated P was significantly more recalcitrant than the P compound groups remaining in solution, but does not constitute a major sink of P as it did not reach a stable concentration with depth, which indicates that it may eventually be degraded. Since P also precipitated from phytoplankton, the origin of humic-P can not be related solely to allochthonous P.

    Keywords
    Organic P, 31P NMR, Lake sediment, Degradation rates
    National Category
    Biological Sciences Chemical Sciences
    Identifiers
    urn:nbn:se:uu:diva-97627 (URN)10.1007/s10533-006-9049-z (DOI)000244070900002 ()
    Available from: 2008-10-15 Created: 2008-10-15 Last updated: 2017-12-14Bibliographically approved
    6. Sediment Phosphorus Extractants for Phosphorus-31 Nuclear Magnetic Resonance Analysis: A Quantitative Evaluation
    Open this publication in new window or tab >>Sediment Phosphorus Extractants for Phosphorus-31 Nuclear Magnetic Resonance Analysis: A Quantitative Evaluation
    Show others...
    2007 (English)In: Journal of Environmental Quality, ISSN 0047-2425, E-ISSN 1537-2537, Vol. 36, no 3, p. 892-898Article in journal (Refereed) Published
    Abstract [en]

    The influence of pre-extractant, extractant, and post-extractant on total extracted amounts of P and organic P compound groups measured with 31P nuclear magnetic resonance (31P-NMR) in lacustrine sediment was examined. The main extractants investigated were sodium hydroxide (NaOH) and sodium hydroxide ethylenediaminetetraacetic acid (NaOH-EDTA) with bicarbonate buffered dithionite (BD) or EDTA as pre-extractants. Post extractions were conducted using either NaOH or NaOH-EDTA, depending on the main extractant. Results showed that the most efficient combination of extractants for total P yield was NaOH with EDTA as pre-extractant, yielding almost 50% more than the second best procedure. The P compound groups varying the most between the different extraction procedures were polyphosphates and pyrophosphates. NaOH with BD as pre-extractant was the most efficient combination for these compound groups.

    National Category
    Chemical Sciences
    Identifiers
    urn:nbn:se:uu:diva-94217 (URN)10.2134/jeq2006.0235 (DOI)000246430500028 ()17485721 (PubMedID)
    Available from: 2006-03-31 Created: 2006-03-31 Last updated: 2017-12-14Bibliographically approved
  • 10.
    Ahlgren, Joakim
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    De Brabandere, Heidi
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Reitzel, Kasper
    Rydin, Emil
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Ecology and Evolution. Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Ecology and Genetics, Limnology.
    Gogoll, Adolf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
    Waldebäck, Monica
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Sediment Phosphorus Extractants for Phosphorus-31 Nuclear Magnetic Resonance Analysis: A Quantitative Evaluation2007In: Journal of Environmental Quality, ISSN 0047-2425, E-ISSN 1537-2537, Vol. 36, no 3, p. 892-898Article in journal (Refereed)
    Abstract [en]

    The influence of pre-extractant, extractant, and post-extractant on total extracted amounts of P and organic P compound groups measured with 31P nuclear magnetic resonance (31P-NMR) in lacustrine sediment was examined. The main extractants investigated were sodium hydroxide (NaOH) and sodium hydroxide ethylenediaminetetraacetic acid (NaOH-EDTA) with bicarbonate buffered dithionite (BD) or EDTA as pre-extractants. Post extractions were conducted using either NaOH or NaOH-EDTA, depending on the main extractant. Results showed that the most efficient combination of extractants for total P yield was NaOH with EDTA as pre-extractant, yielding almost 50% more than the second best procedure. The P compound groups varying the most between the different extraction procedures were polyphosphates and pyrophosphates. NaOH with BD as pre-extractant was the most efficient combination for these compound groups.

  • 11.
    Ahlgren, Joakim
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Reitzel, Kasper
    Danielsson, Rolf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Gogoll, Adolf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
    Rydin, Emil
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Ecology and Evolution, Limnology.
    Biogenic phosphorus in oligotrophic mountain lake sediments: Differences in composition measured with NMR spectroscopy2006In: Water Research, ISSN 0043-1354, E-ISSN 1879-2448, Vol. 40, no 20, p. 3705-3712Article in journal (Refereed)
    Abstract [en]

    Phosphorus (P) composition in alkaline sediment extracts from three Swedish oligotrophic mountain lakes was investigated using P-31-NMR spectroscopy. Surface sediments from one natural lake and two mature reservoirs, one of which has received nutrient additions over the last 3 years, were compared with respect to biogenic P composition. The results show significant differences in the occurrence of labile and biogenic P species in the sediments of the different systems. The P compound groups that varied most between these three systems were pyrophosphate and polyphosphates, compound groups known to play an important role in sediment P recycling. The content of these compound groups was lowest in the reservoirs and may indicate a coupling between anthropogenic disturbances (i.e., impoundment) to a water system and the availability of labile P species in the sediment. A statistical study was also conducted to determine the accuracy and reliability of using P-31-NMR spectroscopy for quantification of sediment P forms.

  • 12.
    Ahlgren, Joakim
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I. Faculty of Science and Technology, Biology, Department of Ecology and Evolution, Limnology. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry.
    Reitzel, Kasper
    Danielsson, Rolf
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I. Faculty of Science and Technology, Biology, Department of Ecology and Evolution, Limnology. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry.
    Gogoll, Adolf
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I. Faculty of Science and Technology, Biology, Department of Ecology and Evolution, Limnology.
    Rydin, Emil
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry I. Faculty of Science and Technology, Biology, Department of Ecology and Evolution, Limnology.
    Biogenic phosphorus in oligotropic mountain lake sediments: Differences in composition measured with NMR spectroscopy2006In: Water Research, no 40, p. 3705-3712Article in journal (Refereed)
  • 13.
    Ahlgren, Joakim
    et al.
    Institute of Biology, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
    Reitzel, Kasper
    Institute of Biology, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
    De Brabandere, Heidi
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry.
    Gogoll, Adolf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry, Organic Chemistry I.
    Rydin, Emil
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Ecology and Genetics, Limnology.
    Release of Organic P Forms from Lake Sediments2011In: Water Research, ISSN 0043-1354, E-ISSN 1879-2448, Vol. 45, no 2, p. 565-572Article in journal (Refereed)
    Abstract [en]

    The effects of different physical and chemical conditions on the decomposition and release of organic and inorganic P compound groups from the sediment of Lake Erken were investigated in a series of laboratory experiments. Conditions investigated were temperature, oxygen level, and the effects of additions of carbon substrate (glucose) and poison (formalin). The effects on the P compound groups were determined by measurements with 31P NMR before and after the experiments, as well as analysis of P in effluent water throughout the experiment. Phosphate analysis of the effluent water showed that oxygen level was the most influential in terms of release rates, with the sediments under anoxic conditions generally releasing more phosphate than the other treatments. 31P NMR showed that the various treatments did influence the P compound group composition of the sediment. In particular, the addition of glucose led to a decrease in orthophosphate and polyphosphate while the addition of formalin led to a decrease in phosphorus lipids, DNAphosphate and polyphosphate. Oxic conditions resulted in an increase in polyphosphates, and anoxic conditions in a decrease in these. Temperature did not seem to affect the composition significantly.

  • 14.
    Ahlgren, Joakim
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry.
    Reitzel, Kasper
    Tranvik, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Ecology and Evolution, Limnology.
    Gogoll, Adolf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry, Organic Chemistry.
    Rydin, Emil
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Ecology and Evolution, Limnology.
    Degradation of organic phosphorus compounds in anoxic Baltic Sea sediments: A P-31 nuclear magnetic resonance study2006In: Limnology and Oceanography, ISSN 0024-3590, E-ISSN 1939-5590, Vol. 51, no 5, p. 2341-2348Article in journal (Refereed)
    Abstract [en]

    The composition and abundance of phosphorus extracted by NaOH-ethylenediaminetetraacetic acid from anoxic Northwest Baltic Sea sediment was characterized and quantified using solution P-31 nuclear magnetic resonance. Extracts from sediment depths down to 55 cm, representing 85 yr of deposition, contained 18.5 g m(-2) orthophosphate. Orthophosphate monoesters, teichoic acid P, microbial P lipids, DNA P, and pyrophosphate corresponded to 6.7, 0.3, 1.1, 3.0, and 0.03 g P m(-2), respectively. The degradability of these compound groups was estimated by their decline in concentration with sediment depth. Pyrophosphate had the shortest half-life (3 yr), followed by microbial P lipids with a half-life of 5 yr, DNA P (8 yr), and orthophosphate monoesters (16 yr). No decline in concentration with sediment depth was observed for orthophosphate or teichoic acid P.

  • 15. Ajitha, D
    et al.
    Wierzbowska, M
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Malmqvist, P A
    Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing2004In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 121, no 12, p. 5761-5766Article in journal (Refereed)
    Abstract [en]

    An ab initio study of the role of electronic curve crossing in the photodissociation dynamics of the alkyl halides is presented. Recent experimental studies show that curve crossing plays a deterministic role in deciding the channel of dissociation. Coupled repulsive potential energy curves of the low-lying n-sigma* states are studied including spin-orbit and relativistic effects. Basis set including effect of core correlation is used. Ab initio vertical excitation spectra of CH3I and CF3I are in agreement with the experimental observation. The curve crossing region is around 2.371 Angstrom for CH3I and CF3I. The potential curves of the repulsive excited states have larger slope for CF3I, suggesting a higher velocity and decreased intersystem crossing probability on fluorination. We also report the potential curves and the region of curve crossing for CH3Br and CH3Cl.

  • 16.
    Allard, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry.
    Metabolic Studies with Liquid Separation Coupled to Mass Spectrometry2008Licentiate thesis, comprehensive summary (Other academic)
  • 17.
    Allard, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Analytical Chemistry.
    Metabolic Studies with Liquid Separation Coupled to Mass Spectrometry2009Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Metabolism is the sum of all chemical processes with the purpose to maintain life, as well as enable reproduction, in a living organism. Through the study of metabolism, increased understanding of pharmacological mechanisms and diseases can be achieved. This thesis describes several ways of doing so, including targeted analysis of selected metabolites and investigations of systematic metabolic differences between selected groups through pattern recognition.

    A method for exploring metabolic patterns in urine samples after intake of coffee or tea was developed. The methodology was later used with the aim to find biomarkers for prostate cancer and urinary bladder cancer.

    Furthermore, a fully automated quantitative method was developed for concentration measurements of the double prodrug ximelagatran and its metabolites in pig liver. The method was then used to study the roll of active transporters in pig liver cells.

    Moreover, a fundamental study was conducted to investigate how monitoring of small, doubly charged analytes can improve the limit of detection and precision in a quantitative method.

    The techniques used for the experiments were liquid separation coupled to electrospray mass spectrometry. Extra efforts were made to make the separation and the ionization as compatible as possible to each other for increased quality of the collected data.

    List of papers
    1. Comparing capillary electrophoresis: mass spectrometry fingerprints of urine samples obtained after intake of coffee, tea, or water.
    Open this publication in new window or tab >>Comparing capillary electrophoresis: mass spectrometry fingerprints of urine samples obtained after intake of coffee, tea, or water.
    Show others...
    2008 (English)In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 80, no 23, p. 8946-8955Article in journal (Refereed) Published
    Abstract [en]

    Metabolomic fingerprinting is a growing strategy for characterizing complex biological samples without detailed prior knowledge about the metabolic system. A two-way analysis system with liquid separation and mass spectrometric detection provides detail-rich data suitable for such fingerprints. As a model study, human urine samples, obtained after intake of coffee, tea, or water, were analyzed with capillary electrophoresis electrospray ionization time-of-flight mass spectrometry (CE−ESI-TOF-MS). In-house-developed software (in Matlab) was utilized to manage and explore the large amount of data acquired (230 CE−MS runs, each with 50−100 million nonzero data points). After baseline and noise reduction, followed by suitable binning in time and m/z, the data sets comprised 9 and 14 million data points in negative and positive ESI mode, respectively. Finally, a signal threshold was applied, further reducing the number to about 100 000 data points per data set. A set of interactive exploratory tools, utilizing principal component analysis (PCA) and analysis of variance (ANOVA) results based on a general linear model, facilitated visual interpretation with score plots (for group assessment) and differential fingerprints (for “hot spot” detection). In the model study highly significant differences due to beverage intake were obtained among the 10 first principal components (p < 10−6 for two of the components in both ESI modes). Especially, the contrasts between “coffee” and “tea or water” indicated several “hot spots” with highly elevated intensities (e.g., for uncharged masses 93, 94, 109, 119, 123, 132, 148, 169, 178, 187, 190, and 193) suitable for further analysis, for example, with tandem MS.

    National Category
    Analytical Chemistry
    Research subject
    Analytical Chemistry
    Identifiers
    urn:nbn:se:uu:diva-100706 (URN)10.1021/ac801012y (DOI)000261335600015 ()18954082 (PubMedID)
    Available from: 2009-04-06 Created: 2009-04-06 Last updated: 2017-12-13Bibliographically approved
    2. Online capillary solid phase extraction and liquid chromatographic separation with quantitative tandem mass spectrometric detection (SPE-LC-MS/MS) of ximelagatran and its metabolites in a complex matrix.
    Open this publication in new window or tab >>Online capillary solid phase extraction and liquid chromatographic separation with quantitative tandem mass spectrometric detection (SPE-LC-MS/MS) of ximelagatran and its metabolites in a complex matrix.
    Show others...
    2009 (English)In: Journal of chromatography. B, ISSN 1570-0232, E-ISSN 1873-376X, Vol. 877, no 3, p. 291-297Article in journal (Refereed) Published
    Abstract [en]

    This work presents the development and validation of a fully automated quantitative analysis method of melagatran, its prodrug ximelagatran, and its major metabolites for the study of drug behavior in biofluids. The method involves online sample clean-up and enrichment on a C4 capillary column followed by separation on a capillary C18 column. Electrospray ionization tandem mass spectrometric detection in positive ion mode was performed with multiple reactions monitoring of eight different transients, divided into two time segments with four transients each. The structural similarity, the complexity of the matrix (pig liver extract) and the formation of isobaric fragment ions, made efficient chromatographic separation necessary. The analysis method provides valid accuracy (<9%; RSD%), precision (<8%; RSD%), linearity (<1.2 nM–1 μM; R2 > 0.999), limit of quantitation (<3.6 nM), retention repeatability (<1.2%; RSD%), selectivity, as well as analyte and column stabilities over a wide concentration range.

    Keywords
    Online, solid phase extraction, liquid chromatography, mass spectrometry, ximelagatran, metabolites, pig liver
    National Category
    Chemical Sciences
    Identifiers
    urn:nbn:se:uu:diva-88170 (URN)10.1016/j.jchromb.2008.12.017 (DOI)000262877500026 ()19117807 (PubMedID)
    Available from: 2009-01-22 Created: 2009-01-22 Last updated: 2017-12-14Bibliographically approved
    3. Hepatic disposition of ximelagatran and its metabolites in pig; prediction of the impact of membrane transporters through a simple disposition model
    Open this publication in new window or tab >>Hepatic disposition of ximelagatran and its metabolites in pig; prediction of the impact of membrane transporters through a simple disposition model
    Show others...
    2010 (English)In: Pharmaceutical research, ISSN 0724-8741, E-ISSN 1573-904X, Vol. 27, no 4, p. 597-607Article in journal (Refereed) Published
    Abstract [en]

    Purpose: The double prodrug ximelagatran is bioconverted, via the intermediates ethylmelagatran and N-hydroxymelagatran, to the direct thrombin inhibitor melagatran. The aims of this study were 1) to investigate the hepatic metabolism and disposition of ximelagatran and the intermediates in pig; and 2) to test a simple in vitro methodology for quantitative investigations of membrane transporters impact on the disposition of metabolized drugs. Methods: Porcine S1 (supernatant fraction obtained by centrifuging at 1000g for 10 min) liver fractions and hepatocytes were incubated in absence and presence of known membrane transporter inhibitors. The in vitro kinetics and disposition were determined by simultaneously fitting of the disappearance of ximelagatran and appearance of ethylmelagatran, N-hydroxymelagatran and melagatran. Results: In S1 liver fractions, the metabolism was significant inhibited by co-incubation of verapamil and ketoconazole but not by erythromycin, quinine and quinidine. The disposition of ximelagatran and the intermediate metabolites in hepatocytes were influenced, to various degrees, by carrier-mediated distribution processes. Conclusion: This work demonstrates that it is possible to obtain profound information of the general mechanisms important in the drug liver disposition with the combination of common in vitro systems and the simple disposition model proposed in this study.

    Keywords
    melagatran, prodrug, hepatic disposition, kinetic modeling, hepatocytes
    National Category
    Pharmacology and Toxicology
    Research subject
    Drug Metabolism
    Identifiers
    urn:nbn:se:uu:diva-110319 (URN)10.1007/s11095-009-0016-y (DOI)000275556000007 ()20140637 (PubMedID)
    Available from: 2009-11-10 Created: 2009-11-10 Last updated: 2018-01-12Bibliographically approved
    4. Exploring liquid chromatography-mass spectrometry fingerprints of urine samples from patients with prostate or urinary bladder cancer
    Open this publication in new window or tab >>Exploring liquid chromatography-mass spectrometry fingerprints of urine samples from patients with prostate or urinary bladder cancer
    2011 (English)In: Chemometrics and Intelligent Laboratory Systems, ISSN 0169-7439, E-ISSN 1873-3239, Vol. 108, no 1, p. 33-48Article in journal (Refereed) Published
    Abstract [en]

    Data processing and analysis have become true rate and success limiting factors for molecular research where a large number of samples of high complexity are included in the data set. In general rather complicated methodologies are needed for the combination and comparison of information as obtained from selected analytical platforms. Although commercial as well as freely accessible software for high-throughput data processing are available for most platforms, tailored in-house solutions for data management and analysis can provide the versatility and transparency eligible for e.g. method development and pilot studies. This paper describes a procedure for exploring metabolic fingerprints in urine samples from prostate and bladder cancer patients with a set of in-house developed Matlab tools. In spite of the immense amount of data produced by the LC-MS platform, in this study more than 1010 data points, it is shown that the data processing tasks can be handled with reasonable computer resources. The preprocessing steps include baseline subtraction and noise reduction, followed by an initial time alignment. In the data analysis the fingerprints are treated as 2-D images, i.e. pixel by pixel, in contrast to the more common list-based approach after peak or feature detection. Although the latter approach greatly reduces the data complexity, it also involves a critical step that may obscure essential information due to undetected or misaligned peaks. The effects of remaining time shifts after the initial alignment are reduced by a binning and [‘]blurring’ procedure prior to the comparative multivariate and univariate data analyses. Other factors than cancer assignment were taken into account by ANOVA applied to the PCA scores as well as to the individual variables (pixels). It was found that the analytical day-to-day variations in our study had a large confounding effect on the cancer related differences, which emphasizes the role of proper normalization and/or experimental design. While PCA could not establish significant cancer related patterns, the pixel-wise univariate analysis could provide a list of about a hundred [‘]hotspots’ indicating possible biomarkers. This was also the limited goal for this study, with focus on the exploration of a really huge and complex data set. True biomarker identification, however, needs thorough validation and verification in separate patient sets.

    Keywords
    Urine profile, LC MS, Metabolic fingerprinting
    National Category
    Analytical Chemistry
    Research subject
    Analytical Chemistry
    Identifiers
    urn:nbn:se:uu:diva-110321 (URN)10.1016/j.chemolab.2011.03.008 (DOI)000293430300005 ()
    Available from: 2009-11-10 Created: 2009-11-10 Last updated: 2017-12-12Bibliographically approved
    5. Quantitative aspects of analyzing small molecules - monitoring singly or doubly charged ions?: A case study of ximelagatran.
    Open this publication in new window or tab >>Quantitative aspects of analyzing small molecules - monitoring singly or doubly charged ions?: A case study of ximelagatran.
    2010 (English)In: Rapid Communications in Mass Spectrometry, ISSN 0951-4198, E-ISSN 1097-0231, Vol. 24, no 4, p. 429-435Article in journal (Refereed) Published
    Abstract [en]

    Precision, reproducibility and lower limit of quantitation (LLOQ) are important characteristics of a quantitative method. We have investigated these properties for Ximelagatran (Xi), which has a high tendency to form doubly charged ions in electrospray ionization (ESI), by studying the percentage of doubly charged species formed when varying the formic acid (FA) concentration, analyte concentration, amount of organic modifier and flow rate. It was found that the percentage of [Xi + 2H]2+ can be controlled to be more than 90% or less than 10% by varying the amount of FA present, and that the change between these values is dramatic. Furthermore, the percentage of [Xi + 2H]2+ formed decreases with increased analyte concentration and increased flow rate. No apparent relationship with the amount of organic modifier was found. The results have the implication that, by carefully controlling the selected parameters, the LLOQ, precision and reproducibility can be improved. We have compared the fragmentation of the singly and doubly charged species and concluded that the [Xi + 2H]2+ ion is more inclined to undergo fragmentation than [Xi + H]+. As a consequence, unusual instrumental settings had to be used for the experiments. The fragmentation patterns are to a great extent similar, but the doubly charged species is more inclined to generate low-mass product ions.

    Keywords
    Charge state, ximelagatran, quantitation, ESI
    National Category
    Chemical Sciences
    Research subject
    Analytical Chemistry
    Identifiers
    urn:nbn:se:uu:diva-110320 (URN)10.1002/rcm.4414 (DOI)000274585000006 ()20069691 (PubMedID)
    Available from: 2009-11-10 Created: 2009-11-10 Last updated: 2017-12-12Bibliographically approved
  • 18.
    Allard, Erik
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Bäckström, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Danielsson, Rolf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Sjöberg, Per J.R.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Bergquist, Jonas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Comparing capillary electrophoresis: mass spectrometry fingerprints of urine samples obtained after intake of coffee, tea, or water.2008In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 80, no 23, p. 8946-8955Article in journal (Refereed)
    Abstract [en]

    Metabolomic fingerprinting is a growing strategy for characterizing complex biological samples without detailed prior knowledge about the metabolic system. A two-way analysis system with liquid separation and mass spectrometric detection provides detail-rich data suitable for such fingerprints. As a model study, human urine samples, obtained after intake of coffee, tea, or water, were analyzed with capillary electrophoresis electrospray ionization time-of-flight mass spectrometry (CE−ESI-TOF-MS). In-house-developed software (in Matlab) was utilized to manage and explore the large amount of data acquired (230 CE−MS runs, each with 50−100 million nonzero data points). After baseline and noise reduction, followed by suitable binning in time and m/z, the data sets comprised 9 and 14 million data points in negative and positive ESI mode, respectively. Finally, a signal threshold was applied, further reducing the number to about 100 000 data points per data set. A set of interactive exploratory tools, utilizing principal component analysis (PCA) and analysis of variance (ANOVA) results based on a general linear model, facilitated visual interpretation with score plots (for group assessment) and differential fingerprints (for “hot spot” detection). In the model study highly significant differences due to beverage intake were obtained among the 10 first principal components (p < 10−6 for two of the components in both ESI modes). Especially, the contrasts between “coffee” and “tea or water” indicated several “hot spots” with highly elevated intensities (e.g., for uncharged masses 93, 94, 109, 119, 123, 132, 148, 169, 178, 187, 190, and 193) suitable for further analysis, for example, with tandem MS.

  • 19.
    Allard, Erik
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Åslund Tröger, Rikard
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Arvidsson, Björn
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Sjöberg, Per Johan Ragnar
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Quantitative aspects of analyzing small molecules - monitoring singly or doubly charged ions?: A case study of ximelagatran.2010In: Rapid Communications in Mass Spectrometry, ISSN 0951-4198, E-ISSN 1097-0231, Vol. 24, no 4, p. 429-435Article in journal (Refereed)
    Abstract [en]

    Precision, reproducibility and lower limit of quantitation (LLOQ) are important characteristics of a quantitative method. We have investigated these properties for Ximelagatran (Xi), which has a high tendency to form doubly charged ions in electrospray ionization (ESI), by studying the percentage of doubly charged species formed when varying the formic acid (FA) concentration, analyte concentration, amount of organic modifier and flow rate. It was found that the percentage of [Xi + 2H]2+ can be controlled to be more than 90% or less than 10% by varying the amount of FA present, and that the change between these values is dramatic. Furthermore, the percentage of [Xi + 2H]2+ formed decreases with increased analyte concentration and increased flow rate. No apparent relationship with the amount of organic modifier was found. The results have the implication that, by carefully controlling the selected parameters, the LLOQ, precision and reproducibility can be improved. We have compared the fragmentation of the singly and doubly charged species and concluded that the [Xi + 2H]2+ ion is more inclined to undergo fragmentation than [Xi + H]+. As a consequence, unusual instrumental settings had to be used for the experiments. The fragmentation patterns are to a great extent similar, but the doubly charged species is more inclined to generate low-mass product ions.

  • 20. Al-Manasir, Nodar
    et al.
    Zhu, Kaizheng
    Kjøniksen, Anna-Lena
    Knudsen, Kenneth D.
    Karlsson, Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Nyström, Bo
    Oslo University.
    Effects of Temperature and pH on the Contraction and Aggregation of Microgels in Aqueous Suspensions2009In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 113, no 32, p. 11115-11123Article in journal (Refereed)
    Abstract [en]

    Chemically cross-linked poly(N-isopropylacrylamide) (PNIPAM) microgels   and PNIPAM with different amounts of acrylic acid groups   (PNIPAM-co-PAA) were synthesized and the temperature-induced   aggregation behaviors of aqueous suspensions of these microgels were   investigated mainly with the aid of dynamic light scattering (DLS) and   turbidimetry. The DLS results show that the particles at all conditions   shrink at temperatures up to approximately the lower critical solution temperature (LCST), but the relative contraction effect is larger for   the microgels without acid groups or for microgels with added anionic   surfactant (SDS). A significant depression of the cloud point is found   in suspensions of PNIPAM with very low concentrations of SDS. The   compression of the microgels cannot be traced from the turbidity   results, but rather the values of the turbidity increase in this   temperature interval. This phenomenon is discussed in the framework of   a theoretical model. At temperatures above LCST, the size of the   microgels without attached charged groups in a very dilute suspension   is unaffected by temperature, while the charged particles (pH 7 and 11)   continue to collapse with increasing temperature over the entire   domain. In this temperature range, low-charged particles of higher   concentration and particles containing acrylic acid groups at low pH   (pH 2) aggregate, and macroscopic phase separation is approached at   higher temperatures. This study demonstrates how the stabilization of   microgels can be affected by factors such as polymer concentration,   addition of ionic surfactant to particles without charged acid groups, amount of charged groups in the polymer, and pH.

  • 21.
    Almgren, Mats
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Stomatosomes: perforated bilayer structures2010In: Soft Matter, ISSN 1744-683X, Vol. 6, no 7, p. 1383-1390Article, review/survey (Refereed)
    Abstract [en]

    Stomatosomes and related structures formed by perforated fluid bilayer have been identified in a number of systems comprising surfactants and/or lipids. The types of system show a strong variation, but at the same time the conditions allowing such structures to evolve seem rather restrictive. Small changes in the nature of the surfactant can make the perforated bilayers disappear, and also give a major change of the phase behavior. This behavior is exemplified with phase diagrams for systems with CxTAC (alkyltrimethylammonium chloride, x is number of carbons in the alkyl chain; x = 12,14,16) and lipids in brine. On an increase of the spontaneous curvature the perforated bilayers can be found between lamellar bilayers (or smooth vesicles in dilute samples) and cylindrical micelles. The formation of perforations may be understood as a cooperative process starting at a critical concentration of a surfactant in the bilayer. The surfactant promotes the formation of toroidal holes rimmed by hemi cylindrical micelles. With increasing surfactant concentration the surfactant-rich edges increase in length and finally results in bands or cylindrical micelles. Some theoretical calculations on these types of structures are discussed briefly. Observations and theoretical calculations suggest that usually different structures may give similar free-energies, resulting in coexistence of structures and sensitivity to minor effects.

  • 22.
    Almgren, Mats
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Vesicle transformations resulting from curvature tuning in systems with micellar, lamellar, and bicontinuous cubic phases2007In: Journal of Dispersion Science and Technology, ISSN 0193-2691, E-ISSN 1532-2351, Vol. 28, no 1, p. 43-54Article in journal (Refereed)
    Abstract [en]

    LCNP, liquid crystalline nanoparticles, are dispersions of liquid crystalline phases in excess solvent, usually water. Vesicles are the ones derived from the lamellar phase, and are characterized by a spontaneous monolayer curvature close to zero, or a surfactant packing parameter close to one. By changing the composition of amphiphile mixtures, the spontaneous curvature may be changed. This results in a change of the phase behavior as well as in the stability and morphology of the dispersed particles. This article reviews such changes mainly for systems based on polar lipid amphiphiles such as lecithins and glycerylmonooleate mixed with surfactants or amphiphilic block copolymers. Perforated vesicles, stomatosomes, are paid particular attention, not because of their importance as LCNP, but simply because they are least well known. As a tribute to Per Ekwall, some cryoTEM micrographs of vesicles from the “holy system,” sodium caprylate-decanol-water, are presented. Stomatosomes were not found in that system.

  • 23.
    Almgren, Mats
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Borné, Johanna
    Feitosa, Eloi
    Khan, Ali
    Lindman, Björn
    Dispersed lipid liquid crystalline phases stabilized by a hydrophobically modified cellulose2007In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 23, no 5, p. 2768-2777Article in journal (Refereed)
    Abstract [en]

    Aqueous dispersions of monoolein (MO) with a commercial hydrophobically modified ethyl hydroxyethyl cellulose ether (HMEHEC) have been investigated with respect to the morphologies of the liquid crystalline nanoparticles. Only very low proportions of HMEHEC are accepted in the cubic and lamellar phases of the monoolein−water system. Due to the broad variation of composition and size of the commercial polymer, no other single-phase regions were found in the quasi-ternary system. Interactions of MO with different fractions of the HMEHEC sample induced the formation of lamellar and reversed hexagonal phases, identified from SAXD, polarization microscopy, and cryogenic TEM examinations. In excess water (more than 90 wt %) coarse dispersions are formed more or less spontaneously, containing particles of cubic phase from a size visible by the naked eye to small particles observed by cryoTEM. At high polymer/MO ratios, vesicles were frequently observed, often oligo-lamellar with inter-lamellar connections. After homogenization of the coarse dispersions in a microfluidizer, the large particles disappeared, apparently replaced by smaller cubic particles, often with vesicular attachments on the surfaces, and by vesicles or vesicular particles with a disordered interior. At the largest polymer contents no proper cubic particles were found directly after homogenization but mainly single-walled defected vesicles with a peculiar edgy appearance. During storage for 2 weeks, the dispersed particles changed toward more well-shaped cubic particles, even in dispersions with the highest polymer contents. In some of the samples with low polymer/MO ratio, dispersed particles of the reversed hexagonal type were found. A few of the homogenized samples were freeze-dried and rehydrated. Particles of essentially the same types, but with a less well-developed cubic character, were found after this treatment.

  • 24.
    Almgren, Mats
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Garamus, Vasil
    Asakawa, Tsuyoshi
    Jiang, Nan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Contrast Variation SANS Investigation of Composition Distributions in Mixed Surfactant Micelles2007In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 111, no 25, p. 7133-7141Article in journal (Refereed)
    Abstract [en]

    Small angle neutron scattering measurements have been performed on three systems (HFDeP-d5-C (N-1(1,1,2,2-tetrahydroperfluorodecanoyl)pyridinium-d5 chloride)/C16PC in 63 mM NaCl; HFDeP-d5-C/C12PC in 200 mM NaCl, and as an example of an ideally mixed system, SDS/SDS-d25 in 200 mM NaCl) contg. micelles formed in a binary mixt. of surfactants, in order to investigate the compn. distribution of the mixed micelles. The exptl. data were collected varying the contrast between the av. scattering length d. of micelles and aq. solvent by changing the H2O/D2O ratio. Anal. of data includes a model-independent approach-the indirect Fourier transformation method and direct modeling-simultaneous fit at all contrasts by the scattering from micelles of equal size and shape with compn. distribution and an effective interaction. It has earlier been shown (Almgren, M.; Garamus, V. M. J. Phys. Chem. B 2005, 109, 11348) that for micelles of equal size, independent of the compn., and with negligible intermicellar interactions, the scattered intensity at zero angle varies quadratically with the contrast, with the min. intensity at the nominal match point proportional to s2, the variance of the micelle compn. distribution. Within the regular soln. framework, the compn. distribution and its variance are uniquely defined by the value of the interaction parameter and the micelle aggregation no. At 25 DegC, the first system gave s = 0.37, corresponding to a broad, bimodal compn. distribution, the second s = 0.22, a broad distribution with a shallow min. at the midpoint. For SDS/SDS-d25, we found s = 0.006 +- 0.030, which is a smaller value than that of the binominal compn. distribution expected for an ideally mixed system.

  • 25.
    Almgren, Mats
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Garamus, Vasil M.
    Small Angle Neutron Scattering Study of Demixing in Micellar Solutions Containing CTAC and a Partially Fluorinated Cationic Surfactant2005In: Journal of Physical Chemistry B, Vol. 109, no 22, p. 11348-11353Article in journal (Refereed)
  • 26.
    Almgren, Mats
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Garamus, Vasil M
    Nordstierna, Lars
    Luc-Blin, Jean
    Stébé, Marie-José
    Nonideal mixed micelles of fluorinated and hydrogenous surfactants in aqueous solution: NMR and SANS studies of anionic and nonionic systems.2010In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 26, no 8, p. 5355-5363Article in journal (Refereed)
    Abstract [en]

    Contrast variation SANS and (19)F chemical shifts were measured for three mixed equimolar micelle systems: sodium perfluorooctanoate (SPFO) and sodiumdecylsulfate (SDeS) in 200 mM NaCl, lithium perfluorononanate (LiPFN) and lithium dodecylsulfate (LiDS) in 200 mM LiCl, and a nonionic system C(8)F(17)C(2)H(4)(OC(2)H(4))(9) and C(12)H(25)(OC(2)H(4))(8) in water, all at 25 degrees C. The chemical shift measurements allow the calculation of the average fraction of nearest neighbors of each kind around the reporter group (the trifluoromethyl group). A preference for like neighbors were found in all systems, smallest in the SDeS/SPFO system and largest in the nonionic system, but in all cases substantially smaller than expected at critical conditions. From the SANS measurements the width of the micelle composition distribution was obtained. For the ionic systems similar values were obtained, showing a broadening compared to ideal mixtures, but not broad enough for demixing or clearly bimodal distributions. In the nonionic system the width was estimated as sigma = 0.18 and 0.22 using two different evaluation methods. These values suggest that the system is close to critical conditions. The lower value refers to a direct modeling of the system, assuming an ellipsoidal shape and a Gaussian composition distribution. The modeling showed the nonionic mixed micelles to be prolate ellipsoids with axial ratio 2.2 and an aggregation number larger than 100, whereas the two ionic systems fitted best to oblate shapes (axial ratios 0.8 and 0.65 for SDeS/SPFO and LiDS/LiPFN, respectively) and aggregation numbers of 60 for both.

  • 27.
    Almgren, Mats
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Mays, Holger
    Time-Resolved Luminescence Quenching in Microemulsions1999In: Handbook of Microemulsion Science and Technology, 1999, p. 605-628Chapter in book (Other (popular scientific, debate etc.))
  • 28.
    Almgren, Mats
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry. Avdelningen för fysikalisk kemi.
    Rangelov, Stanislav
    Polymorph dispersed particles from the bicontinuous cubic phase of glycerol monooleate stabilized by PEG-copolymers with lipid-mimetic hydrophobic anchors2006In: Journal of Dispersion Science and Technology, Vol. 27, no 3, p. 599-609Article in journal (Refereed)
  • 29.
    Almgren, Mats
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Rangelov, Stanislav
    Spontaneously formed nonequilibrium vesicles of cetyltrimethylammonium bromide and sodium octyl sulfate in aqueous dispersions.2004In: Langmuir, ISSN 0743-7463, Vol. 20, no 16, p. 6611-8Article in journal (Refereed)
  • 30. Amelina, Hanna
    et al.
    Sjödin, Marcus O.D.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Bergquist, Jonas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Cristobal, Susana
    Quantitative subproteomic analysis of age-related changes in mouse liver peroxisomes by iTRAQ LC-MS/MS2011In: Journal of chromatography. B, ISSN 1570-0232, E-ISSN 1873-376X, Vol. 879, no 30, p. 3393-3400Article in journal (Refereed)
    Abstract [en]

    Aging is a complex multifactorial phenomenon, which is believed to result from the accumulation of cellular damage to biological macromolecules. Peroxisomes recently emerged as another important source of reactive oxygen species (ROS) production in addition to mitochondria. However, the role of these organelles in the process of aging is still not clear. The aim of this study was to characterize the changes in protein expression profiles of young (10 weeks old) versus old (18 months old) mouse liver peroxisome-enriched fractions. We have applied shotgun proteomic approach based on liquid chromatography and tandem mass spectrometry (LC-MS/MS) combined with iTRAQ (isobaric tags for relative and absolute quantitation) labeling that allows comparative quantitative multiplex analysis. Our analysis led to identification and quantification of 150 proteins, 8 out of which were differentially expressed between two age groups at a statistically significant level (p < 0.05), with folds ranging from 1.2 to 4.1. These proteins involved in peroxisornal beta-oxidation, detoxification of xenobiotics and production of ROS. Noteworthy, differences in liver proteome have been observed between as well as within different age groups. In conclusion, our subproteomic quantitative study suggests that mouse liver proteome is sufficiently maintained until certain age.

  • 31.
    Andaloussi, Mounir
    et al.
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Medicinal Chemistry, Organic Pharmaceutical Chemistry.
    Lindh, Jonas
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Medicinal Chemistry. ORGFARM.
    Sävmarker, Jonas
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Medicinal Chemistry, Organic Pharmaceutical Chemistry.
    Sjöberg, Per J.R.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Larhed, Mats
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Medicinal Chemistry, Organic Pharmaceutical Chemistry.
    Microwave-promoted palladium(II)-catalyzed C-P bond formation by using arylboronic acids or aryltrifluoroborates.2009In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 15, no 47, p. 13069-13074Article in journal (Refereed)
    Abstract [en]

    The first Pd-II-catalyzed P arylation has been performed by using palladium acetate, the rigid bidentate ligand dmphen (dmphen=2,9-dimethyl-1,10-phenanthroline), and without the addition of base or acid. Couplings of arylboronic acids or aryl trifluoroborates with H-phosphonate dialkyl esters were conducted in 30 min with controlled microwave (MW) heating under non-inert conditions. Aryl phosphites were also synthesized at room temperature with atmospheric air as the sole reoxidant. The arylated phosphonates were isolated in 44-90% yields. The excellent chemoselectivity of the method was illustrated in the synthesis of a Mycobacterium tuberculosis glutamine synthetase (MTB-GS) inhibitor. Online ESIMS was used to detect cationic palladium species in ongoing reactions directly, and a catalytic cycle has been proposed based on these results.

  • 32. Andersen, Felicie F.
    et al.
    Knudsen, Bjarne
    Oliveira, Cristiano Luis Pinto
    Frøhlich, Rikke F.
    Krüger, Dinna
    Bungert, Jörg
    Agbandje-McKenna, Mavis
    McKenna, Robert
    Juul, Sissel
    Veigaard, Christopher
    Koch, Jørn
    Rubinstein, John L.
    Guldbrandtsen, Bernt
    Hede, Marianne S.
    Karlsson, Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Andersen, Anni H.
    Pedersen, Jan Skov
    Knudsen, Birgitta R.
    Assembly and structural analysis of a covalently closed nano-scale DNA cage2008In: Nucleic Acids Research, ISSN 0305-1048, E-ISSN 1362-4962, Vol. 36, no 4, p. 1113-1119Article in journal (Refereed)
    Abstract [en]

    The inherent properties of DNA as a stable polymer with unique affinity for partner mols. detd. by the specific Watson-Crick base pairing makes it an ideal component in self-assembling structures. This has been exploited for decades in the design of a variety of artificial substrates for investigations of DNA-interacting enzymes. More recently, strategies for synthesis of more complex two-dimensional (2D) and 3D DNA structures have emerged. However, the building of such structures is still in progress and more experiences from different research groups and different fields of expertise are necessary before complex DNA structures can be routinely designed for the use in basal science and/or biotechnol. Here we present the design, construction and structural anal. of a covalently closed and stable 3D DNA structure with the connectivity of an octahedron, as defined by the double-stranded DNA helixes that assembles from eight oligonucleotides with a yield of .apprx.30%. As demonstrated by Small Angle X-ray Scattering and cryo-Transmission Electron Microscopy analyses the eight-stranded DNA structure has a central cavity larger than the apertures in the surrounding DNA lattice and ca