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  • 1.
    Abrahamsson, Victor
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Development of a fluorometric method for the quantification of sulfite and thiol-containing compounds in beer2011Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    Sulfite is the most important antioxidant in beer. Quantification of sulfite is crucial due to restrictions as an additive and for investigative purposes of sulfite and thiol-containing proteins role as redox mediators. A method based on fluorometric determination of sulfite and thiol-containing compounds in beer was developed. The analytes were derivatized with ThioGlo®  1 and subsequently separated on a C18 column with wide pore size, featuring a high-performance liquid chromatography system equipped with fluorescence detector. Two peaks corresponding to sulfite derivatives were observed. The two derivatives were assessed with exact mass spectrometry and both provided identical mass spectra. To compensate for adverse matrix effects in samples a matrix-matched calibration curve is proposed. Sulfite diminished in an inverse exponential manner upon hydrogen peroxide addition in beer. The amount of thiol groups decreased when beer was subjected to oxidative stress, thus confirming its antioxidative role in beer.

  • 2.
    Abrahamsson, Victor
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Hoff, Signe
    University of Copenhagen, Denmark.
    Nielsen, Nikoline J.
    University of Copenhagen, Denmark.
    Lund, Marianne N.
    University of Copenhagen, Denmark.
    Andersen, Mogens L.
    University of Copenhagen, Denmark.
    Determination of Sulfite in Beer Based on Fluorescent Derivatives and Liquid Chromatographic Separation2012In: Journal of the American Society of Brewing Chemists, ISSN 0361-0470, E-ISSN 1943-7854, Vol. 70, no 4, p. 296-302Article in journal (Refereed)
    Abstract [en]

    A method was developed for quantification of sulfite in beer based on derivatization with the maleimide-derived probe ThioGlo I followed by separation of fluorescent adducts by reversed-phase high-performance liquid chromatography and fluorescence detection. Sulfite gave two ThioGlo 1 derivatives and it was shown by mass spectrometry that both had identical mass spectra. Matrix effects were observed when constructing sulfite standard curves in different beers and, therefore, use of a matrix-matched calibration curve is proposed. ThioGlo I was found to generate fluorescent adducts with both bound and free sulfite, providing a quantification of the total sulfite content in beer. The limit of quantification of sulfite was 0.6 mg/L and the method can be used for quantification of sulfite in highly colored beers.

  • 3.
    Amann, Laura
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Development and Validation of an Analytical Method for Phenolic Acid Extraction from Cereals and Quantification using HPLC-UV2018Independent thesis Advanced level (degree of Master (Two Years)), 30 credits / 45 HE creditsStudent thesis
    Abstract [en]

    Cereals are rich in phenolic acids, a group of secondary plant metabolites that are associated with reduced risk of chronic diseases. The objective was to develop and internally validate a method for extraction and quantification of phenolic acids in cereals using HPLC-UV and to apply this method for quantification of the content of phenolic acids in several species of Swedish cereals. Different procedures for extraction of phenolic acids from cereal grains using acid or base hydrolysis with and without subsequent enzymatic treatment were tested. Both the extraction procedure and the chromatographic conditions for quantification with HPLC-UV were optimized. Phenolic acids from 14 cereal samples, representing different cultivars of rye, wheat, barley, and oat, were extracted and analyzed under optimized conditions. Using the optimized method, 15 phenolic acids could be quantified with limits of detection and quantification ranging from 0.4 to 11.4 µg/g and from 1.3 to 38.0 µg/g, respectively. The hydrolysis procedure and further sample treatment showed a substantial effect on the yield of phenolic acids from cereals. The highest yield was achieved by 90‑minute base hydrolysis at room temperature using sodium hydroxide solution containing ascorbic acid and EDTA. Mean recoveries ranged from 88 to 108%. The following phenolic acids were found in the analyzed cereal grains with ferulic acid being the most abundant one: p‑hydroxybenzoic acid, vanillic acid, vanillin, caffeic acid, syringic acid, ferulic acid, sinapic acid, and 3,4‑dihydroxybenzaldehyde. A further compound was p‑coumaric acid or the co‑eluting syringaldehyde or a mixture of both. The content of phenolic acids in Swedish cereals ranged from 6 µmol/g DM in rye to 3 µmol/g DM in oat and a barley cultivar. In conclusion, a simple and accurate method for extraction and quantification of phenolic acids in cereals was developed and successfully applied.

  • 4.
    Andersson, Håkan S.
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Jacobsson, Erik
    Uppsala University.
    Eriksson, Camilla
    Uppsala University.
    Hedström, Martin
    Lund University.
    Seth, Henrik
    University of Gothenburg.
    McEvoy, Eric G
    Liverpool John Moores University.
    Sundberg, Per
    University of Gothenburg.
    Strand, Malin
    Swedish University of Agricultural Sciences.
    Göransson, Ulf
    Uppsala University.
    Discovery of peptide toxins in ribbon worms: challenging claims of tetrodotoxin production2015Conference paper (Other academic)
  • 5.
    Andersson, Håkan S.
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Koch-Schmidt, Ann-Christin
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Ohlson, Sten
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Mosbach, Klaus
    Lund University.
    Study of Weak Affinity Interactions in Molecularly Imprinted Polymers1995In: Journal of Molecular Recognition, ISSN 0952-3499, E-ISSN 1099-1352, Vol. 8, no 3, p. 231-Article in journal (Other academic)
  • 6.
    Andreasson, Johan
    Växjö University, Faculty of Mathematics/Science/Technology, School of Technology and Design.
    Emissioner av flyktiga organiska föreningar från vattenburna lacker2009Independent thesis Basic level (professional degree), 10 credits / 15 HE creditsStudent thesis
    Abstract [sv]

    Arbetet har jämfört de emissioner som olika tjocklek på lacklagren samt olika torkningstemperaturer ger upphov till. Det konstaterades att tjocka lager ger upphov till oproportionerligt höga emissioner både på kort och framförallt på lång sikt. En högre torkningstemperatur orsakar lägre emissioner på kort sikt men lika höga eller högre på lång sikt. Inverkan från underlaget som lacken applicerades på undersöktes också och där konstaterades att ett porösare medium, i detta fall en MDF-skiva, orsaker lägre emissioner. Sannolikt pga att ämnena sugs upp av materialet. Den tredje delen bestod i att jämföra olika testkammares förmåga att registrera de sökta ämnena. Två stycken kammare med volymen 1m3 och en liten kammare med volymen 3ml användes. Det visade sig att de båda stora kamrarna visade liknande resultat om tiden efter att lacken applicerats på proverna var densamma. Den mindre visade klart lägre koncentrationer i försöksluften men omräknat till ytspecifik utsöndring var värdena jämförbara. Ämnen med hög kokpunkt var överrepresenterade i den lilla kammaren och ämnen med låg kokpunkt underrepresenterade, vilket gör att kammaren lämpar sig bäst för jämförande studier.

  • 7.
    Burlakovs, Juris
    et al.
    University of Latvia, Latvia.
    Kaczala, Fabio
    Linnaeus University, Faculty of Health and Life Sciences, Department of Biology and Environmental Science.
    Orupold, Kaja
    Estonian University of Life Sciences, Estonia.
    Bhatnagar, Amit
    University of Eastern Finland, Finland.
    Gaile-Vincevica, Zane
    University of Latvia, Latvia.
    Rudovica, Vita
    University of Latvia, Latvia.
    Kriipsalu, Mait
    Estonian University of Life Sciences, Estonia.
    Hogland, Marika
    Linnaeus University, Faculty of Health and Life Sciences, Department of Biology and Environmental Science.
    Stapkevica, Mara
    University of Latvia, Latvia.
    Hogland, William
    Linnaeus University, Faculty of Health and Life Sciences, Department of Biology and Environmental Science.
    Klavins, Maris
    University of Latvia, Latvia.
    Field-portable X-ray fluorescence spectrometry as rapid measurement tool for landfill mining operations: comparison of field data vs. laboratory analysis2015In: International Journal of Environmental Analytical Chemistry, ISSN 0306-7319, E-ISSN 1029-0397, Vol. 95, no 7, p. 609-617Article in journal (Refereed)
    Abstract [en]

    Landfill mining applied in reclamation at the territories of old dump sites and landfills is a known approach tended to global economic and environmental benefits as recovery of metals and energy is an important challenge. The aim of this study was to analyse the concentration of several metallic elements (Ca, Cu, Cr, Fe, K, Mn, Pb, Zn) in the fine fraction of waste derived in the landfill and to compare the results of measurements obtained by field-portable equipment with the data gained by advanced analytical tools. Atomic absorption spectrometry (AAS) and inductively coupled plasma mass spectrometry (ICP-MS) were used for the quantitative detection of metallic elements at the laboratory; whereas field-portable X-ray fluorescence spectrometry (FPXRF) was applied for rapid sample characterisation in the field (on-site). Wet digestion of samples (fine fraction of waste at landfill) was done prior analytical procedures at the laboratory conditions, but FPXRF analysis was performed using raw solid samples of waste fine fraction derived in the Kudjape Landfill in Estonia. Although the use of AAS and ICP-MS for the measurements of metals achieves more precise results, it was concluded that precision and accuracy of the measurements obtained by FPXRF is acceptable for fast approximate evaluation of quantities of metallic elements in fine fraction samples excavated from the waste at landfills. Precision and accuracy of the results provided by express method is acceptable for quick analysis or screening of the concentration of major and trace metallic elements in field projects; however, data correction can be applied by calculating moisture and organic matter content dependent on sample matrix as well as special attention must be paid on sample selection and homogenisation and number of analysed samples.

  • 8.
    Chavan, Swapnil
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Friedman, Ran
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Acute Toxicity-Supported Chronic Toxicity Prediction: A k-Nearest Neighbor Coupled Read-Across Strategy2015In: International Journal of Molecular Sciences, ISSN 1422-0067, E-ISSN 1422-0067, Vol. 16, no 5, p. 11659-11677Article in journal (Refereed)
    Abstract [en]

    k-nearest neighbor (k-NN) classification model was constructed for 118 RDT NEDO (Repeated Dose Toxicity New Energy and industrial technology Development Organization; currently known as the Hazard Evaluation Support System (HESS)) database chemicals, employing two acute toxicity (LD50)-based classes as a response and using a series of eight PaDEL software-derived fingerprints as predictor variables. A model developed using Estate type fingerprints correctly predicted the LD50 classes for 70 of 94 training set chemicals and 19 of 24 test set chemicals. An individual category was formed for each of the chemicals by extracting its corresponding k-analogs that were identified by k-NN classification. These categories were used to perform the read-across study for prediction of the chronic toxicity, i.e., Lowest Observed Effect Levels (LOEL). We have successfully predicted the LOELs of 54 of 70 training set chemicals (77%) and 14 of 19 test set chemicals (74%) to within an order of magnitude from their experimental LOEL values. Given the success thus far, we conclude that if the k-NN model predicts LD50classes correctly for a certain chemical, then the k-analogs of such a chemical can be successfully used for data gap filling for the LOEL. This model should support the in silico prediction of repeated dose toxicity.

  • 9.
    da S. Ramos, Alessandro
    et al.
    Pontifical Catholic University of Rio Grande do Sul, Brazil.
    de Araujo, Gabriel E.
    Pontifical Catholic University of Rio Grande do Sul, Brazil.
    Siviero, Leonardo
    Pontifical Catholic University of Rio Grande do Sul, Brazil.
    Ketzer, João Marcelo
    Pontifical Catholic University of Rio Grande do Sul, Brazil.
    Heemann, Roberto
    Pontifical Catholic University of Rio Grande do Sul, Brazil.
    Lourega, Rogerio V.
    Pontifical Catholic University of Rio Grande do Sul, Brazil.
    Rodrigues, Luiz F.
    Pontifical Catholic University of Rio Grande do Sul, Brazil.
    Comparative assessment between different sample preparation methodologies for PTGA CO2 adsorption assays—Pellet, powder, and fragment samples2018In: Adsorption Science and Technology, ISSN 0263-6174, E-ISSN 2048-4038, Vol. 36, no 7-8, p. 1441-1455Article in journal (Refereed)
    Abstract [en]

    The carbon dioxide sorption process at coal seams is very important for understanding the trapping mechanisms of carbon capture and storage. The gas retention capacity of coal seams can be estimated using indirect methods based on the adsorption/desorption isotherms obtained in the laboratory. However, the gas sorption capacity can be overestimated or underestimated depending on the sample preparation. This work evaluates different sample preparations and their theoretical adsorption capacity using coal samples from the Cambui coal field (Parana Basin), southern Brazil. Experiments using a thermogravimetric balance were done to calculate the theoretical adsorption capacity, while sample characterization was done through immediate analysis, elementary analysis, and mineralogical studies. The sample preparations used in this work were powder, pellets, and fragments. While the powder form presents an average behavior, without any experimental complication, the pellet is extremely sensitive to any variation in the sample preparation, such as fractures, and the fragment requires a much longer experiment time than the other sample preparations, being impracticable for some cases.

  • 10.
    Duong-Thi, Minh-Dao
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Nanyang Technol University, Singapore.
    Bergström, Maria
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Edwards, Katarina
    Uppsala University.
    Eriksson, Jonny
    Uppsala University.
    Ohlson, Sten
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    To Yiu Ying, Janet
    Nanyang Technol University, Singapore.
    Torres, Jaume
    Nanyang Technol University, Singapore.
    Agmo Hernández, Víctor
    Uppsala University.
    Lipodisks integrated with weak affinity chromatography enable fragment screening of integral membrane proteins2016In: The Analyst, ISSN 0003-2654, E-ISSN 1364-5528, Vol. 141, no 3, p. 981-988Article in journal (Refereed)
    Abstract [en]

    Membrane proteins constitute the largest class of drug targets but they present many challenges in drug discovery. Importantly, the discovery of potential drug candidates is hampered by the limited availability of efficient methods for screening drug-protein interactions. In this work we present a novel strategy for rapid identification of molecules capable of binding to a selected membrane protein. An integral membrane protein (human aquaporin-1) was incorporated into planar lipid bilayer disks (lipodisks), which were subsequently covalently coupled to porous derivatized silica and packed into HPLC columns. The obtained affinity columns were used in a typical protocol for fragment screening by weak affinity chromatography (WAC), in which one hit was identified out of a 200 compound collection. The lipodisk-based strategy, which ensures a stable and native-like lipid environment for the protein, is expected to work also with other membrane proteins and screening procedures.

  • 11.
    Duong-Thi, Minh-Dao
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Meiby, Elinor
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Bergström, Maria
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Fex, Tomas
    Isaksson, Roland
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Ohlson, Sten
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Weak affinity chromatography as a new approach for fragment screening in drug discovery2011In: Analytical Biochemistry, ISSN 0003-2697, E-ISSN 1096-0309, Vol. 414, no 1, p. 138-146Article in journal (Refereed)
    Abstract [en]

    Fragment-based drug design (FBDD) is currently being implemented in drug discovery, creating a demand for developing efficient techniques for fragment screening. Due to the intrinsic weak or transient binding of fragments (mM–uM in dissociation constant (KD)) to targets, methods must be sensitive enough to accurately detect and quantify an interaction. This study presents weak affinity chromatography (WAC) as an alternative tool for screening of small fragments. The technology was demonstrated by screening of a selected 23 compound fragment collection of documented binders, mostly amidines, using trypsin and thrombin as model target protease proteins. WAC was proven to be a sensitive, robust, and reproducible technique that also provides information about affinity of a fragment in the range of 1 mM–10uM. Furthermore, it has potential for high throughput as was evidenced by analyzing mixtures in the range of 10 substances by WAC–MS. The accessibility and flexibility of the technology were shown as fragment screening can be performed on standard HPLC equipment. The technology can further be miniaturized and adapted to the requirements of affinity ranges of the fragment library. All these features of WAC make it a potential method in drug discovery for fragment screening.

  • 12.
    Elmlund, Louise
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Suriyanarayanan, Subramanian
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Wiklander, Jesper
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Simple Strategy for Steering Polymer Film Formation on QCM Sensor SurfacesManuscript (preprint) (Other academic)
  • 13.
    Eriksson, Eva
    et al.
    Technical University of Denmark, Denmark.
    Baun, Anders
    Technical University of Denmark, Denmark.
    Henze, Mogens
    Technical University of Denmark, Denmark.
    Ledin, Anna
    Technical University of Denmark, Denmark.
    Characterisation of grey wastewater: xenobiotic organic compounds2001Conference paper (Other academic)
  • 14.
    Eriksson, Eva
    et al.
    Technical University of Denmark, Denmark.
    Hörsing, Maritha
    Lund University, Sweden.
    Ledin, Anna
    Lund University, Sweden.
    Organic micropollutants in sugar beets cultivated in sludge amended soil2015In: Book of abstracts: DTU's Sustain Conference 2015, Lyngby: Technical University of Denmark (DTU) , 2015, article id F-13Conference paper (Other academic)
  • 15.
    Fjendbo Petersen, Mette
    et al.
    Technical University of Denmark, Denmark.
    Eriksson, Eva
    Technical University of Denmark, Denmark.
    Binning, Philip John
    Technical University of Denmark, Denmark.
    Løgstrup Bjerg, Poul
    Technical University of Denmark, Denmark.
    Impacts by point and diffuse micropollutant sources on the stream water quality at catchment scale2012In: Geophysical Research Abstracts, Vienna: Copernicus Gesellschaft , 2012, Vol. 14, p. 11892-11892Conference paper (Other academic)
    Abstract [en]

    The water quality of surface waters is threatened by multiple anthropogenic pollutants and the large variety of pollutants challenges the monitoring and assessment of the water quality. The aim of this study was to characterize and quantify both point and diffuse sources of micropollutants impacting the water quality of a stream at catchment scale. Grindsted stream in western Jutland, Denmark was used as a study site. The stream passes both urban and agricultural areas and is impacted by severe groundwater contamination in Grindsted city. Along a 12 km reach of Grindsted stream, the potential pollution sources were identified including a pharmaceutical factory site with a contaminated old drainage ditch, two waste deposits, a wastewater treatment plant, overflow structures, fish farms, industrial discharges and diffuse agricultural and urban sources. Six water samples were collected along the stream and analyzed for general water quality parameters, inorganic constituents, pesticides, sulfonamides, chlorinated solvents, BTEXs, and paracetamol and ibuprofen. The latter two groups were not detected. The general water quality showed typical conditions for a stream in western Jutland. Minor impacts by releases of organic matter and nutrients were found after the fish farms and the waste water treatment plant. Nickel was found at concentrations 5.8 – 8.8 g/l. Nine pesticides and metabolites of both agricultural and urban use were detected along the stream; among these were the two most frequently detected and some rarely detected pesticides in Danish water courses. The concentrations were generally consistent with other findings in Danish streams and in the range 0.01 – 0.09 g/l; except for metribuzin-diketo that showed high concentrations up to 0.74 g/l. The groundwater contamination at the pharmaceutical factory site, the drainage ditch and the waste deposits is similar in composition containing among others sulfonamides and chlorinated solvents (including vinyl chloride). Vinyl chloride concentrations surpassed Danish stream water quality criteria with a factor 10. The largest chemical impact occurs at the reach downstream Grindsted city revealing that the main contaminant groundwater discharge zones are found here. The contaminant plume from the factory site north of the stream is known to impact the stream whereas the impact by the old landfill south of the stream remains to be assessed. A conceptual model of the chemical impacts by the identified sources was made, and high impact was assigned to the contaminant plume from the factory site and to the diffuse sources of urban-use and agricultural pesticides. The next step will be a quantification of the sources, which will be presented at the conference.

  • 16.
    Gierow, Peter
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Jergil, B
    A spectrophotometric method for the determination of glucose-6-phosphatase activity1980In: Analytical biochemistry, Vol. 101, no 2, p. 305-309Article in journal (Refereed)
  • 17.
    Gierow, Peter
    et al.
    UNIV LUND, CTR CHEM, DEPT BIOCHEM, S-22007 LUND 7, SWEDEN .
    Jergil, B
    Spectrophotometric method for glucose 6-phosphate phosphatase1982In: Methods in enzymology, Vol. 89, p. 44-47Article in journal (Refereed)
  • 18.
    Guo, Ming
    et al.
    Zhejiang A & F University, China.
    Lu, Xiaowang
    Zhejiang A & F University, China.
    Wang, Yan
    Zhejiang A & F University, China.
    Brodelius, Peter E.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Comparison of the interaction between lactoferrin and isomeric drugs2017In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 173, p. 593-607Article in journal (Refereed)
    Abstract [en]

    The binding properties of pentacyclic triterpenoid isomeric drugs, i.e. ursolic acid (UA) and oleanolic acid (OA), to bovine lactoferrin (BLF) have been studied by molecule modeling, fluorescence spectroscopy, UV-visible absorbance spectroscopy and infrared spectroscopy (IR). Molecular docking, performed to reveal the possible binding mode or mechanism, suggested that hydrophobic interaction and hydrogen bonding play important roles to stabilize the complex. The results of spectroscopic measurements showed that the two isomeric drugs both strongly quenched the intrinsic fluorescence of BLF through a static quenching procedure although some differences between UM and OA binding strength and non-radiation energy transfer occurred within the molecules. The number of binding sites was 3.44 and 3.10 for UA and OA, respectively, and the efficiency of Forster energy transfer provided a distance of 0.77 and 1.21 nm for UA and OA, respectively. The conformation transformation of BLF affected by the drugs conformed to the "all-or-none" pattern. In addition, the changes of the ratios of alpha-helices, beta-sheets and beta-turns of BLF during the process of the interaction were obtained. The results of the experiments in combination with the calculations showed that there are two modes of pentacyclic triterpenoid binding to BLF instead of one binding mode only governed by the principle of the lowest bonding energy.

  • 19. Legrand, Sacha
    et al.
    Heikkinen, Harri
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Root, Andrew
    Svenson, Johan
    Unelius, C. Rikard
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Preparation, characterization and application of a stationary chromatographic phase from a new (+)-tartaric acid derivative2010In: Tetrahedron Letters, ISSN 0040-4039, E-ISSN 1359-8562, Vol. 51, no 17, p. 2258-2261Article in journal (Refereed)
    Abstract [en]

    The preparation, characterization and application of a new stationary phase derived from 1,4-cyclohexanedione and diethyl (+)-tartrate are described. A suitable TADDOL for immobilization has been synthesized and grafted to a gamma-mercaptopropylsilylated silica gel. The resulting modified stationary phase has been characterized and its ability to separate enantiomers has been studied. While the free TADDOL in solution was able to resolve a range of enantiomers, the resolving properties were lost on immobilization. Solid state C-13 CPMAS NMR of the new stationary phase was used to explain the lack of stereoselective recognition. (C) 2010 Elsevier Ltd. All rights reserved.

  • 20.
    Lipnicevic, Maja
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Påverkan på halten vitamin C vid processning av fruktdrycker2017Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
  • 21.
    Lundmark, Mikaela
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Review of common methods for the analysis of allergens in food and the validation of ELISA method for egg and soy proteins2012Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    Food allergy is an abnormal immune response triggered by foods harmless to the body. A food company must follow legislation regarding production and labeling of a product, since the allergen content should not pose a risk for allergy sufferers. Allergen testing of the products is common and the outcome of the testing must be reliable. The food industry demands that laboratories validate their methods. In this study, a market survey was conducted to select the most suitable method for the company ALcontrol, when analyzing presence of egg, soy and wheat allergen in meat product and spice matrices. The method selected was sandwich enzyme-linked immunosorbent assay (sandwich ELISA). A set of analysis data was created to be used in an accreditation application to the Swedish board of accreditation and conformity assessment (SWEDAC). Data was interpreted via two parameters; limit of quantification (LOQ) and recovery. The LOQs of the egg assay were determined to 0.01 mg/kg in regular extraction buffer and 0.15 mg/kg in tannin extraction buffer. In a validation of the kit, performed by the supplier ELISA Systems (ELISA Systems 2010) the limit of detection (LOD), calculated from the standard deviation (STD) x 3, was determined to 0.091, hence giving a LOQ of 0.273. Compared to the validation, the result in this study showed the potential of even lower LOQ’s. The recoveries of egg protein in the meat product matrix in tannin extraction buffer were determined to 102%, 98% and 118% for 1.048 mg/kg, 2.096 mg/kg and 5.24 mg/kg respectively. The recoveries of egg protein in the meat product matrix in regular extraction buffer were determined to 116%, 116% and 93 % for 1.048 mg/kg, 2.096 mg/kg and 5.24 mg/kg respectively. The recoveries of egg protein in the spice matrix in tannin extraction buffer were determined to 90%, 88% and 69% for 1.048 mg/kg, 2.096 mg/kg and 5.24 mg/kg respectively. The recoveries of egg protein in the spice matrix in regular extraction buffer were determined to 89%, 83% and 70% for 1.048 mg/kg, 2.096 mg/kg and 5.24 mg/kg respectively. The LOQs of the soy assay were determined to 0.133 mg/kg in regular extraction buffer and 0.07 mg/kg in tannin extraction buffer. The recoveries of soy protein in the meat product matrix in regular extraction buffer were determined to 42%, 25% and 16% for 1.78 mg/kg, 3.56 mg/kg and 7.12 mg/kg, respectively. The recoveries of soy protein in the spice matrix in tannin extraction buffer were determined to 38%, 31% and 25% for 1.78 mg/kg, 3.56 mg/kg and 7.12 mg/kg, respectively. In a validation of the kit, performed by the supplier ELISA Systems, the recovery was tested in several matrices. None of the matrices are fully comparable to the matrices of sausage and spice. If compared, the results of this study showed significantly lower recoveries than the ELISA Systems’ validation. An evaluation was conducted and reviewed by the Quality Manager of ALcontrol. The ELISA methods for both egg and soy were considered reliable and approved by the Quality Manager of ALcontrol, within the concept of allergen testing. The methods will be used by ALcontrol in their analyses, and the results from this report will be used when applying to SWEDAC for accreditation for the ELISA method of egg and soy allergen.

  • 22.
    Lützhøft, Hans-Christian Holten
    et al.
    Technical University of Denmark, Denmark.
    Birch, Heidi
    Technical University of Denmark, Denmark.
    Eriksson, Eva
    Technical University of Denmark, Denmark.
    Mikkelsen, Peter Steen
    Technical University of Denmark, Denmark.
    Comparing chemical analysis with literature studies to identify micropollutants to be treated or upstream source controlled in a catchment of Copenhagen (DK)2012In: 6th SETAC World Congress/SETAC Europe 22nd Annual Meeting: abstract book, Berlin: Society of Environmental Toxicology and Chemistry , 2012, p. 287-288Conference paper (Other academic)
  • 23.
    Meiby, Elinor
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Progress of Weak Affinity Chromatography as a Tool in Drug Development2013Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Weak Affinity Chromatography (WAC) is a technology that was developed to analyse weak (KD > 10-5 M) although selective interactions between biomolecules. The focus of this thesis was to develop this method for various applications in the drug development process.

     

    Fragment Based Drug Discovery is a new approach in finding new small molecular drugs. Here, relatively small libraries (a few hundreds to a few thousands of compounds) of fragments (150 – 300 Da) are screened against the target. Fragment hits are then developed into lead molecules by linking, growing or merging fragments binding to different locations of the protein’s active site. However, due to the weakly binding nature of fragments, methods that are able to detect very weak binding events are needed. In this thesis, WAC is presented as a new robust and highly reproducible technology for fragment screening. The technology is demonstrated against a number of different protein targets – proteases, kinases, chaperones and protein-protein interaction (PPI) targets. Comparison of data from fragment screening of 111 fragments by WAC and other more established technologies for fragment screening, such as surface plasmon resonance (SPR) and nuclear magnetic resonance (NMR), validates WAC as a screening technology. It also points at the importance of performing fragment screening by multiple methods as they complement each other.

     

    Other applications of WAC in drug development are also presented. The method can be used for chiral separations of racemic mixtures during fragment screening, which enables affinity measurements of individual enantiomers binding to the target of interest. Further, analysis of crude reaction mixtures is shown. By these procedures, the affinity of the product can be assessed directly after synthesis without any time-consuming purification steps. In addition, a high performance liquid chromatography (HPLC) system for highly efficient drug partition studies was developed by stable immobilization of lipid bilayer disks – lipodisks – on a high performance silica support material. These lipodisks are recognized model membranes for drug partition studies. A WAC system with incorporated membrane proteins into immobilized lipodisks has also been produced and evaluated with the ultimate objective to study affinity interactions between ligands and membrane proteins.

  • 24.
    Meiby, Elinor
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    M Zetterberg, Malin
    Uppsala University.
    Victor, Hernàndez
    Uppsala University.
    Ohlson, Sten
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Nanyang Technol Univ, Sch Biol Sci, Singapore 637551, Singapore.
    Edwards, Katarina
    Uppsala University.
    Immobilized lipodisks as model membranes in high-throughput HPLC-MS analysis.2013In: Analytical and Bioanalytical Chemistry, ISSN 1618-2642, E-ISSN 1618-2650, Vol. 405, no 14, p. 4859-4869Article in journal (Refereed)
    Abstract [en]

    Lipodisks, also referred to as polyethylene glycol (PEG)-stabilized bilayer disks, have previously been demonstrated to hold great potential as model membranes in drug partition studies. In this study, an HPLC-MS system with stably immobilized lipodisks is presented. Functionalized lipodisks were immobilized on two different HPLC support materials either covalently by reductive amination or by streptavidin-biotin binding. An analytical HPLC column with immobilized lipodisks was evaluated by analysis of mixtures containing 15 different drug compounds. The efficiency, reproducibility, and stability of the system were found to be excellent. In situ incorporation of cyclooxygenase-1 (COX-1) in immobilized lipodisks on a column was also achieved. Specific binding of COX-1 to the immobilized lipodisks was validated by interaction studies with QCM-D. These results, taken together, open up the possibility of studying ligand interactions with membrane proteins by weak affinity chromatography.

  • 25.
    Mikkelsen, Peter Steen
    et al.
    Technical University of Denmark, Denmark.
    Vezzaro, Luca
    Technical University of Denmark, Denmark.
    Birch, Heidi
    Technical University of Denmark, Denmark.
    Eriksson, Eva
    Technical University of Denmark, Denmark.
    Høg, Hans-Henrik
    Albertslund Municipality, Denmark.
    Sharma, Anitha Kumari
    Technical University of Denmark, Denmark.
    Monitoring, chemical fate modelling and uncertainty assessment in combination: a tool for evaluating emission control scenarios for micropollutants in stormwater systems2012In: WSUD 2012 - 7th international conference on water sensitive urban design: building the water sensitive community: final program and abstract book, 2012Conference paper (Refereed)
    Abstract [en]

    Stormwater discharges can represent significant sources of micropollutants (MP), including heavy metals and xenobiotic organic compounds that may pose a toxicity risk to aquatic ecosystems. Control of stormwater quality and reduction of MP loads is therefore necessary for a sustainable stormwater management in urban areas, but it is strongly hampered by the general lack of field data on these substances. A framework for combining field monitoring campaigns with dynamic MP modelling tools and statistical methods for uncertainty analysis was hence developed to estimate MP fluxes and fate in stormwater runoff and treatment systems under sparse data conditions.The framework was applied to an industrial/residential area in the outskirts of Copenhagen (Denmark), where stormwater is discharged in a separate channel system discharging to a wet detention pond. Analysis of economic activities and GIS data on land usage allowed characterizing the catchment and identifying the major potential sources of stormwater MP. Monitoring of the pond inlet and outlet, as well as sediment analyses, allowed assessing the current situation and highlighted potential risks for the downstream surface water environment. The collected data was used in combination with an integrated dynamic MP fate model to estimate the MP fluxes in the catchment and the MP fate in the pond over a 10-year period. The model was also used to evaluate the potential effects of anticipated future climate changes as well as different scenarios for reduction of MP emissions while considering the uncertainty of the model predictions.

  • 26.
    Nicholls, Ian A.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Andersson, Håkan S.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Golker, Kerstin
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Henschel, Henning
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Olsson, Gustaf D.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Rosengren, Annika M.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Shoravi, Siamak
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Wiklander, Jesper G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Wikman, Susanne
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Rational Design of Biomimetic Molecularly Imprinted Materials: Theoretical and Computational Strategies for Guiding Nanoscale Structured Polymer Development2011In: Analytical and Bioanalytical Chemistry, ISSN 1618-2642, E-ISSN 1618-2650, Vol. 400, p. 1771-1786Article, review/survey (Refereed)
    Abstract [en]

    In principle, molecularly imprinted polymer science and technology provides a means for ready access to nano-structured polymeric materials of predetermined selectivity. The versatility of the technique has brought it to the attention of many working with the development of nanomaterials with biological or biomimetic properties for use as therapeutics or in medical devices. Nonetheless, the further evolution of the field necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. The rapid growth in computer power and software over the past decade has opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers.

  • 27.
    Nielsen, Katrine
    et al.
    Technical University of Denmark, Denmark.
    Mørch-Madsen, Andreas
    Technical University of Denmark, Denmark.
    Mikkelsen, Peter Steen
    Technical University of Denmark, Denmark.
    Eriksson, Eva
    Technical University of Denmark, Denmark.
    Nano- and microparticles and associated pollutants in stormwater runoff: effects of disc filtration with and without flocculant addition2014In: Specialist Conference. Advances in particle science and separation: from mm to nm scale and beyond: proceedings, IWA Publishing , 2014, p. 1-11Conference paper (Refereed)
    Abstract [en]

    Danish municipalities work towards separating stormwater and sewage. But stormwater runoff may be heavily polluted and therefore it is needed to find Best Available Technologies (BAT) to source separate and treat stormwater before discharge into surface waters. The aim here was to determine the sizes of particles found in stormwater from roads and to evaluate the use of a cationic organic flocculant to increase the size of the particles and thereby increase the removal efficiency of a 10 μm disc filter. The samples were collected in connection with a project testing a pilot scale disc filter for treating stormwater runoff. The micro-sized particles were found to be mainly 2.1-19 μm in diameter and nano-sized particles were also observed (86-228 nm). Although the flocculant increased the observed volume of the micro-sized particles by 46%, the majority of the particles where still < 10 μm. Partial removal of particle-associate polycyclic aromatic hydrocarbons was confirmed.

  • 28.
    Nyqvist, Hannes
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    En jämförelse mellan två immunokemiska metoder vid analys av NT-proBNP i plasma2016Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    NT-proBNP is a biproduct derived from the synthesis of BNP, a synthesis stimulated when cardiomyocytes are stretched such as in heart failure. Heart failure is defined as the hearts inability to supply the blood volume the body acquires. It is advantageous to monitor changes for adequate treatment. NT-proBNP has proven to be an excellent marker for this purpose. The purpose of the study was to compare the two immunochemical methods for measuring NT-proBNP: Roche Elecsys proBNP II analyzed with Cobas e601 and Siemens IMMULITE 2000 NT-proBNP analyzed with IMMULITE 2000 XPi. For this comparison 60 lithium heparin plasma samples from 36 men (60 – 90 years old) and 24 women (65 – 94 years old) was used. IMMULITE 2000 XPi served as the reference method. Results from the assays were compared in a correlation diagram, which indicated good correlation (R: 0.98). Cobas e601 yielded results on average 17.4 % lower than the reference method. A paired t test was used to prove significant diference at 95 % confidence level between the methods on a 95 % confidence level. Precision regarding Roche Elecsys proBNP II, based on measurings of plasma with low and high analyte concentration, 25 replicates one day and 5 replicates 4 days gave imprecisions <3 % (CV%). Reference method imprecision (CV%) <5 % was calculated from control analysis. Good correlation between the two methods and lower imprecision when using proBNP II indicate that Cobas e601 can be used.

  • 29.
    Ohlson, Sten
    et al.
    Gambro Lundia AB.
    Glad, M
    Larsson, P O
    Recent Advances in High Performance Liquid Affinity Chromatography (HPLAC)1983In: Affinity Chromatography and Biological Recognition / [ed] Irwin Chaiken, Meir Wilchek & Indu Parikh, London: Academic Press, 1983, p. 241-250Chapter in book (Other academic)
  • 30.
    Ohlson, Sten
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Nanyang Technol Univ, Singapore.
    Kaur, Jagjit
    Nanyang Technol Univ, Singapore.
    Raida, Manfred
    Natl Univ Singapore, singapore.
    Niss, Ulf
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Bengala, Tim
    Nanyang Technol Univ, Singapore.
    Drum, Chester Lee
    Natl Univ Hlth Syst, Singapore ; Natl Univ Singapore, Singapore ; Agcy Sci Technol & Res, Singapore.
    Boehm, Bernhard
    Nanyang Technol Univ, Singapore ; Imperial Coll London, UK ; Ulm Univ, Germany.
    Torres, Anthony R.
    Prot Enrichment Technol LLC, USA.
    Direct analysis - no sample preparation - of bioavailable cortisol in human plasma by weak affinity chromatography (WAC)2017In: Journal of chromatography. B, ISSN 1570-0232, E-ISSN 1873-376X, Vol. 1061, p. 438-444Article in journal (Refereed)
    Abstract [en]

    Pre-analytical treatment of blood plasma is a time consuming and often rate limiting step in the workflow of LC/MS analysis. We present in this pilot study a new approach for quantitative LC/MS based on weak affinity chromatography (WAC) of crude plasma. The steroid hormone cortisol was selected as a clinically relevant biomarker, as it currently requires extensive pre-analytical preparation. A WAC unit with saturating, immobilized albumin as a prototypic weak binder was used in combination with an ion-funnel MS/MS detector to perform zonal affinity chromatography of cortisol directly from a plasma sample, followed by quantitative multiple reaction monitoring (MRM). This procedure also allowed us to determine the amount of bioavailable cortisol in the clinical plasma sample which is of significant therapeutic interest. This WAC-MS approach showed an excellent correlation (R-2 = 0.86 (P < 0.0001 (highly significant); n = 60) with a state-of-the-art, clinical competitive immunoassay procedure for plasma cortisol analysis. With integration of WAC into LC/MS workflow, it may be possible to both accelerate and improve assay performance by eliminating the sample extraction step. Preliminary data with other steroid hormones indicate that WAC-MS can be applied to various biomolecules using a plasma transport protein such as albumin.

  • 31. Ramsey, L.C.
    et al.
    Aveyard, J.
    van Zalinge, H.
    Persson, Malin
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Månsson, Alf
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicolau, DV.
    Electric field modulation of the motility of actin filaments on myosin-functionalised surfaces.2013In: Proc. SPIE 8594, Nanoscale Imaging, Sensing, and Actuation for Biomedical Applications X, 85940R (February 19, 2013) / [ed] Alexander N. Cartwright; Dan V. Nicolau, SPIE - International Society for Optical Engineering, 2013, p. 85940R-1-85940R-7Conference paper (Refereed)
  • 32.
    Rodrigues, L
    et al.
    Pontifical Catholic University of Rio Grande do Sul-PUCRS, Brazil.
    Goudinho, F.S.
    Pontifical Catholic University of Rio Grande do Sul-PUCRS, Brazil.
    Laroque, D
    Pontifical Catholic University of Rio Grande do Sul-PUCRS, Brazil.
    Lourega, R
    Pontifical Catholic University of Rio Grande do Sul-PUCRS, Brazil.
    Heemann, R
    Pontifical Catholic University of Rio Grande do Sul-PUCRS, Brazil.
    Ketzer, João Marcelo
    Pontifical Catholic University of Rio Grande do Sul-PUCRS, Brazil.
    An Alternative Gas Chromatography Setting for Geochemical Analysis.2014In: Journal of Chemical Engineering & Process Technology, E-ISSN 2157-7048, Vol. 5, article id 208Article in journal (Refereed)
    Abstract [en]

    Gas chromatography is one of the most important techniques used to characterize gas composition of geochemical samples. This work presents a new gas chromatography setting to characterize gaseous composition using three detectors: a Flame Ionization Detector (FID), a Thermal Conductivity Detector (TCD) and a Flame Photometric Detector (FPD). The new gas chromatography setting developed is able to quantify hydrocarbons gases (C1-C5) and non-hydrocarbons (H2S, CO, CO2, N2, O2 and H2) in only one injection and in the same analysis. This alternative gas chromatography is able to reduce time of analysis and save sample that can be used for other kind of analyses.

  • 33.
    Singh, Khushdeep
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    In-vitro starch digestibility and predicted GI of bread - effect of baking and storage2018Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
  • 34.
    Strand, Malin
    et al.
    Swedish University of Agricultural Sciences ; Uppsala University.
    Hedström, Martin
    Lund University.
    Seth, Henrik
    University of Gothenburg.
    McEvoy, Eric G
    Liverpool John Moores University, UK.
    Jacobsson, Erik
    Uppsala University.
    Göransson, Ulf
    Uppsala University.
    Andersson, Håkan S.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Sundberg, Per
    University of Gothenburg.
    The Bacterial (Vibrio alginolyticus) Production of Tetrodotoxin in the Ribbon Worm Lineus longissimus: Just a False Positive?2016In: Marine Drugs, ISSN 1660-3397, E-ISSN 1660-3397, Vol. 14, no 4, article id 63Article in journal (Refereed)
    Abstract [en]

    We test previous claims that the bacteria Vibrio alginolyticus produces tetrodotoxin (TTX) when living in symbiosis with the nemertean Lineus longissimus by a setup with bacteria cultivation for TTX production. Toxicity experiments on the shore crab, Carcinus maenas, demonstrated the presence of a paralytic toxin, but evidence from LC-MS and electrophysiological measurements of voltage-gated sodium channel–dependent nerve conductance in male Wistar rat tissue showed conclusively that this effect did not originate from TTX. However, a compound of similar molecular weight was found, albeit apparently non-toxic, and with different LC retention time and MS/MS fragmentation pattern than those of TTX. We conclude that C. maenas paralysis and death likely emanate from a compound <5 kDa, and via a different mechanism of action than that of TTX. The similarity in mass between TTX and the Vibrio-produced low-molecular-weight, non-toxic compound invokes that thorough analysis is required when assessing TTX production. Based on our findings, we suggest that re-examination of some published claims of TTX production may be warranted.

  • 35.
    Svensson, Fredric
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Identification, Synthesis and Characterization of Semiochemicals of some Forest Beetles2015Independent thesis Advanced level (degree of Master (Two Years)), 30 credits / 45 HE creditsStudent thesis
    Abstract [en]

    This work consists of three parts. Part one deals with the syntheses of a number of common Cerambycidae and bark beetle semiochemicals. Additionally, syntheses for three new suspected Cerambycidae semiochemicals were developed. In part two, the elution order and Kovats retention indices of various bark beetle associated semiochemicals were determined on an enantioselective GC-column. In part three, SPME/GC-MS analyses of bark beetle associated fungi cultivations on terpenes were undertaken to find fungal degradation products with known electrophysical activity to bark beetles. A large number of bark beetle semiochemicals were found, including two bark beetle pheromones.

  • 36.
    Wiklander, Jesper G.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Aastrup, Teodor
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Towards a synthetic avidin mimic2011In: Analytical and Bioanalytical Chemistry, ISSN 1618-2642, E-ISSN 1618-2650, Vol. 400, no 5, p. 1397-1404Article in journal (Refereed)
    Abstract [en]

    A series of streptavidin-mimicking molecularly imprinted polymers has been developed and evaluated for their biotin binding characteristics. A combination of molecular dynamics and NMR spectroscopy was used to examine potential polymer systems, in particular with the functional monomers methacrylic acid and 2-acrylamidopyridine. The synthesis of copolymers of ethylene dimethacrylate and one or both of these functional monomers was performed. A combination of radioligand binding studies and surface area analyses demonstrated the presence of selectivity in polymers prepared using methacrylic acid as the functional monomer. This was predicted by the molecular dynamics studies showing the power of this methodology as a prognostic tool for predicting the behavior of molecularly imprinted polymers.

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