The Henryk Niewodniczański INSTITUTE OF NUCLEAR PHYSICS Polish Academy of Sciences 152 Radzikowskiego str., Kraków, Poland

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1 The Henryk Niewodniczański INSTITUTE OF NUCLEAR PHYSICS Polish Academy of Sciences 152 Radzikowskiego str., Kraków, Poland Kraków, December 2012 Report No. 2056/AP XLIV Polish Seminar on Nuclear Magnetic Resonance and Its Applications. Kraków, 3-4 December 2012 ABSTRACTS Organizing Committee: Members: T. Banasik Ż. Bartel Z.T. Lalowicz /Chairman/ A. Birczyński M. Noga /Secretary/ K. Byk Z. Olejniczak J. W. Hennel /Honorary Chairman/ A. Osiak M. Jabłońska P. Rosicka K. Jasiński W. Rutkowski K. Kalita T. Skórka A. Krzyżak G. Stoch P. Kulinowski U. Tyrankiewicz S. Kwieciński W. P. Węglarz /V-Chairman/ Sponsors: BRUKER-POLSKA Sp. z o.o, KOMITET FIZYKI POLSKIEJ AKADEMII NAUK

2 Addresses of the sponsors: BRUKER POLSKA SP. Z O.O mgr W. Leszczyński ul. Budziszyńska Poznań tel. (061) fax. (061) KOMITET FIZYKI POLSKIEJ AKADEMII NAUK Instytut Fizyki PAN Al. Lotników 32/ Warszawa

3 CONTENTS 1. REHYDRATION OF WHEAT PHOTOSYNTHETIC MEMBRANES BY 1 H- NMR SPECTROSCOPY Hubert Harańczyk, Ewelina Baran, Małgorzata Florek-Wojciechowska, Piotr Nowak, Kazimierz Strzałka, Ewa Jękot 2. DIVERSE MOBILITY OF D 2 O MOLECULES IN FAUJASITE CAGES: DEUTERON NMR INVESTIGATION Artur Birczyński, Zdzisław T. Lalowicz, Grzegorz Stoch, Kinga Góra-Marek, Jerzy Datka 3. POTENTIAL ASPECTS OF NMR RELAXATION MEASUREMENTS Barbara Blicharska, Lech W. Skórski, Dorota Wierzuchowska 4. LEFT VENTRICLE PHANTOM FOR ULTRASONOGRAPHY AND MAGNETIC RESONANCE IMAGING Łukasz Błaszczyk, Konrad Werys, Szymon Cygan 5. MORPHOLOGICAL MR IMAGES ANALYSIS BY EXTRACTING TEXTURAL FEATURES IN ACUTE HEPATITIS MODEL Katarzyna Byk, Krzysztof Jasiński, Konrad Jabłoński, Bogusław Tomanek, Tomasz Skórka C MAGNETIC SHIELDING OF AROMATIC C 6 H 5 X COMPOUNDS Małgorzata Cabaj, Karol Jackowski 7. THE SEGMENTAL AND GLOBAL DYNAMICS IN LAMELLAR MICROPHASE-SEPARATED POLYSTYRENE-BLOCK-POLYISOPRENE (SI) DIBLOCK COPOLYMER STUDIED BY 1 H NMR AND BDS METHODS Jacek Jenczyk, Maria Dobies, Monika Makrocka-Rydzyk, Aleksandra Wypych, Stefan Jurga 8. STUDIES OF BIOMOLECULES AND THEIR COMPLEXES BY NUCLEAR MAGNETIC RELAXATION Andrzej Ejchart 9. ATMOSPHERIC WATER UPTAKE IN TENEBRIO MOLITOR (COLEOPTERA: TENEBRIONIDAE) ELYTRA BY 1 H-NMR Małgorzata Florek-Wojciechowska, Hubert Harańczyk, Stanisław Knutelski 10. DETERMINATION OF THE HYDRIDE PROTON CHEMICAL SHIFT TENSOR OF AN IRIDIUM HYDRIDE COMPLEX BY SOLID-STATE NMR AT 21.1 T Piotr Garbacz, Victor Terskikh, Roderick E. Wasylishen 11. POLARYZACJA 3 HE I OBRAZOWANIE PłUC LUDZKICH W 1.5 T SKANERZE MRJ. OPTICAL POLARIZATION OF 3 HE AND IMAGING OF HUMAN LUNGS PERFORMED IN THE 1.5 T MEDICAL SCANNER Guilhem Collier, Anna Wojna, Bartosz Głowacz, Tadeusz Pałasz, Mateusz Suchanek, Zbigniew Olejniczak, Tomasz Dohnalik iii

4 12. DIRECT MEASUREMENTS OF 1 H AND 13 C MAGNETIC SHIELDING IN LIQUID ALCOHOLS AND KETONES Mateusz Godlewki, Sylwia Mazur, Karol Jackowski 13. INDIRECT SPIN-SPIN COUPLING ANISOTROPY IN ISOTROPIC LIQUIDS Adam Gryff-Keller, Artur Wodyński, Anna Kraska-Dziadecka, Sergey Molchanov 14. TUDIES OF MOLECULAR DYNAMICS OF TESTOSTERONE PROPIONATE BY 1H NMR METHODS Roman Gwoździk-Bujakowski, Łukasz Michalski, Barbara Peplińska, Aneta Woźniak-Braszak, Krystyna Hołderna-Natkaniec H-NMR RELAXATION AND SPECTROSCOPY APPLIED FOR MONITORING OF RESIDUAL WATER BEHAVIOR IN EXTREMELY DRY BIOLOGICAL SYSTEMS AND IN CRYPTOBYOTIC ORGANISMS Hubert Harańczyk 16. THE MOLECULAR DYNAMICS OF POLYISOPRENE BLOCK (PI) IN LAMELLAR MICROPHASE-SEPARATED POLYSTYRENE-BLOCK- POLYISOPRENE (SI) DIBLOCK COPOLYMER STUDIED BY 1 H NMR AND BDS METHODS Justyna Iżykowska, Maria Dobies, Barbara Peplińska, Jacek Jenczyk, Stefan Jurga 17. ASSESSMENT OF RETROSPECTIVELY RECONSTRUCTED MR CINE IMAGES OF MURINE HEART USING PIECEWISE LINEAR REGRESSION Magdalena Jabłońska, Urszula Tyrankiewicz, Henryk Figiel, Tomasz Skórka 18. ADDUCTS OF NITROGENOUS LIGANDS WITH RHODIUM(II) TETRAACYLATES AND TETRAAMIDINATE: NMR SPECTROSCOPY AND DFT CALCULATIONS Jarosław Jaźwiński 19. STUDIES OF IONIC LIQUID - GOLD NANOCRYSTALS SYSTEM M. Wencka, J. Jenczyk, K. Szutkowski, M. Grzeszkowiak, M. Geszke-Moritz, V. Khare, J. Dolinšek, S. Jurga 20. NVERSE MAS NMR CROSS-POLARIZATION FROM PHOSPHORUS 31 TO PROTONS IN APATITES Agnieszka Kaflak, Stanisław Moskalewski, Wacław Kołodziejski 21. AIR HUMIDITY EFFECT ON SOLID DNA-CTMA COMPLEXES BY 1 H- NMR SPECTROSCOPY Hubert Harańczyk, Jan Kobierski, Jacek Nizioł 22. INVERSE MAS NMR CROSS-POLARIZATION FROM PHOSPHORUS 31 TO PROTONS IN SYNTHETIC AND BIOLOGICAL APATITES Wacław Kołodziejski, Joanna Kolmas, Agnieszka Kaflak iv

5 23. MAGNETIC RESONANCE IMAGING IN PRE-CLINICAL AND CLINICAL CANCER RESEARCH Piotr Kozłowski 24. AN NMR AND COMPUTATIONAL ANALYSIS OF THE PHENYL DERIVATIVES OF INOSINE AND ADENOSINE Hanna Krawczyk 25. BIOMATERIALS FOR BONE REPAIR: SYNTHESIS AND SPECTROSCOPIC STUDIES OF CALCIUM HYDROXYAPATITE MODIFIED WITH GLYCINE Sylwester Krukowski, Wacław Kołodziejski 26. THE APPLICATION OF THE SPATIAL DISTRIBUTION OF THE B MATRIX - A NEW APPROACH TO DETERMINE THE DIFFUSION TENSOR IN DTI Artur T. Krzyżak 27. TOWARD ACCURATE NMR PARAMETERS FROM THEORETICAL CALCULATIONS Teobald Kupka, Michał Stachów, Marzena Nieradka, Jakub Kaminsky, Stephan P. A. Sauer, Hanna Kjear, Jacob Konstead, Tadeusz Pluta 28. CONFORMATION OF N-METHYLATED PEPTIDES WITH DEHYDROPHENYLALANINE RESIDUE BY DFT CALCULATIONS, NMR AND IR SPECTROSCOPY Aneta Buczek, Maciej Makowski, Rafał Latajka, Michał Jewgliński, Teobald Kupka, Małgorzata A. Broda 29. MOLECULAR DYNAMICS IN PBA/PEO MIKTOARM STAR COPOLYMERS Monika Makrocka-Rydzyk, Aleksandra Wypych, Maria Dobies, Mariusz Jancelewicz, Stefan Jurga, Krzysztof Matyjaszewski 30. STUDY OF NEAR-SYMMETRIC CYCLODEXTRINS BY COMPRESSED SENSING 2D NMR Maria Misiak, Krzysztof Kazimierczuk, Wiktor Koźmiński, Kazimierz Chmurski 31. WEATHER EFFECT ON HYDRATION PROPERTIES OF ANTARCTIC LICHENIZED FUNGUS CETRARIA ACULEATA (SCHREB.) FR. MEASURED BY 1 H-NMR Hubert Harańczyk, Piotr Nowak, Adela Staszowska, Malwina Kowalska, Maria A. Olech 32. SELECTIVE DIAGONAL-SUPPRESSED DOUBLY CARBON-EDITED ALIPHATIC-AROMATIC NOESY EXPERIMENT WITH NON-UNIFORM SAMPLING Michał Nowakowski, Jan Stanek, Katarzyna Ruszczyńska-Bartnik, Andrzej Ejchart, Wiktor Koźmiński 33. CARBON-13 NUCLEAR SPIN RELAXATION AND DFT STUDY OF 1- (BROMOETHYNYL)-4-ETHYNYLBENZENE IN CDCl v

6 Michał Ociepa, Artur Wodyński, Dominika Kubica, Adam Gryff-Keller 34. NMR STUDY OF Mn - DECORATED GRAPHENE OXIDE A. M. Panich, A. I. Shames, N. A. Sergeev, M. Olszewski 35. LONGITUDINAL CONTRACTILITY STUDY IN MURINE MODEL OF HEART FAILURE WITH THE USE OF MR TAGGING Anna Osiak, Mateusz Suchanek, Urszula Tyrankiewicz, Tomasz Skórka PHENYLPYRIDINE, 2-BENZYLPYRIDINE, 2-BENZOYLPYRIDINE: RECOGNITION OF COORDINATION MODE BY NMR Leszek Pazderski, Daria Niedzielska 37. HOW TO SEE MYELIN IN THE BRAIN OF A LIVING MOUSE USING 9.4T MRI SCANNER? W.I. Piędzia, K. Jasiński, K. Kalita, B. Tomanek, W.P. Węglarz 38. MRI SURFACE COILS USING HIGH TEMPERATURE SUPERCONDUCTORS: TOWARDS HIGHER SENSITIVITY AND HOMOGENEITY DESIGN FOR IMAGING AT 0.2 T Bartosz Proniewski, Henryk Figiel 39. THEORETICAL STUDIES OF CHEMICAL SHIFTS AND INDIRECT SPIN- SPIN COUPLINGS OF CARBAZOLES AND THEIR DERIVATIVES Klaudia Radula-Janik, Teobald Kupka, Krzysztof Ejsmont 40. PARA-HYDROGEN INDUCED POLARIZATION AT TIME DOMAIN NMR SPECTROMETER Tomasz Ratajczyk, Torsten Gutmann, Sonja Dillenberger, Hergen Breitzke, Gerd Buntkowsky 41. MYOCARDIAL BIOMECHANICS ANALYSIS USING TAGGED MAGNETIC RESONANCE IMAGING Agnieszka Sabisz, Karolina Dorniak, Justyna Strankowska, Marcin Fijałkowski, Edyta Szurowska, Andrzej Rynkiewicz, Jerzy Kwela 42. MOLECULAR MODELING OF 13 C NMR CHEMICAL SHIFTS IN SELECTED FULLERENES Michał Stachów, Marzena Nieradka, Teobald Kupka, Leszek Stobiński 43. MRI SYSTEM FOR SHORT RELAXATION TIMES MATERIALS SCIENCE RESEARCH Grzegorz Stoch 44. IMPACT OF SOLID STATE NMR ON PHYSICOCHEMISTRY OF ZEOLITES AND HETEROPOLYACIDS Bogdan Sulikowski 45. SYNTHESIS AND NMR STUDY OF 15 N ENRICHED PORPHYRIN ANALOGUES Justyna Śniechowska, Piotr Paluch, Marek J. Potrzebowski vi

7 46. A MAGNET FOR A COMPACT MRI SCANNER DESIGNED FOR THE INTERNATIONAL SPACE STATION Krzysztof Turek 47. ALTERATIONS IN CARDIAC FUNCTION IN APOELDLR-/- MICE FED STANDARD OR LOW CARBOHYDRATE HIGH PROTEIN (LCHP) DIET U. Tyrankiewicz, T. Skorka, M. Jablonska, K. Byk, A. Orzel, E. Maslak, A. Jasztal, M. Franczyk-Zarow, L. Mateuszuk, R. B. Kostogrys, S. Chlopicki 48. INVESTIGATION OF PROTON EXCHANGE IN PROTEIN SOLUTION USING NMR RELAXATION METHOD Dorota Wierzuchowska, Barbara Blicharska 49. XENON HYPERPOLARIZATION FOR MEDICAL DIAGNOSIS Anna Wojna, Tadeusz Pałasz, Tomasz Dohnalik 50. STUDY OF CROSS RELAXATION AND MOLECULAR DYNAMICS IN HETERONUCLEAR SYSTEMS BY SOLID STATE NMR Aneta Woźniak-Braszak, Kazimierz Jurga 51. ATMOSPHERIC MOISTURE EFFECT ON HUMAN HAIR DETECTED BY 1 H-NMR RELAXOMETRY Hubert Harańczyk, Dorota Zalitacz, Patrycja Delong, Piotr Nowak 52. THE NOVEL STRATEGY FOR PROTEIN RESONANCE ASSIGNMENT USING SPECTRA OF HIGH DIMENSIONALITY Anna Zawadzka-Kazimierczuk, Martin Billeter, Krzysztof Kazimierczuk, Saurabh Saxena, Szymon Żerko, Wiktor Koźmiński vii

8 REHYDRATION OF WHEAT PHOTOSYNTHETIC MEMBRANES BY 1 H-NMR SPECTROSCOPY Hubert Harańczyk 1, Ewelina Baran 1, Małgorzata Florek-Wojciechowska 1, Piotr Nowak 1, Kazimierz Strzałka 2, Ewa Jękot 2 1 Institute of Physics and 2 Faculty of Biotechnology, Jagiellonian University, Cracow Plants differ in their susceptibility to drought stress, causing inhibition of the photosynthetic electron transport and perturbations of membrane structure [1]. Apart from number of species which are tolerant to a mild water deficit, there also exist organisms resistant to deep desiccation, e.g. resurrection plants [2, 3]. Freeze-dried photosynthetic membranes are a good model for studying a recovery from the state of desiccation. In dry lyophilized photosynthetic membrane trapped water fraction still remains [4]. After rehydration either mature photosynthetic membranes [5, 6], developin ones [7] or model membranes obtained from thylakoid lipids (DGDG) [8] return to lamellar phase, however, it is not clear whether they remain in lamellar phase at dehydration. E class chloroplasts (photosynthetic lamellae purified from stroma proteins) were isolated from wheat (Triticum aestivum L.) var. Jara seedlings grown for six days in darkness and subsequently illuminated for 24 h at white light. Proton free induction decays (FIDs) were measured on a high power relaxometer WNS-65, Waterloo NMR Spectrometers, working at the resonance frequency 30 MHz. Transmitter power was 400 W; pulse lengths /2 = 1.5 s. The measurements were performed at room temperature. Proton NMR spectra were recorded on a Bruker Avance III 300 spectrometer, Bruker Biospin. The resonance frequency was 300 MHz, bandwidths 300 khz. The pulse length was /2 = 2.1 s. The spin-spin relaxation time ( T 2 20 s) for the S component does not depend on hydration level of the sample, and responds to the detected broad Gaussian NMR line component (ω = 37 khz). The averaged liquid component, L, for the component increases in magnitude with the increasing hydration level [9]. The values of spin-spin relaxation time are of the order of T s, whereas it manifests as a Lorentzian line component (ω = 2 khz). The hydration dependency of liquid NMR signal component expressed in units of solid, either in time or in frequency domain is well described by the rational function. The research was carried out with the equipment purchased thanks to the financial support of the European Regional Development Fund in the framework of the Polish Innovation Economy Operational Program (contract no. POIG /08). [1] H.J. Bohnert, E. Sheveleva, Curr. Opin. Plant Biol. 1, 267 (1998). [2] F. Navarizzo, F. Ricci, C. Vazzana, M.F. Quartacci, Physiol. Plant. 94, 135(1995). [3] K. Schneider, B. Wells, E. Schmelzer, F. Salamini, D. Bartels, Planta 189, 120(1993). [4] H. Harańczyk, A. Leja, K Strzałka, Acta Phys. Polon. 109, 389 (2006). [5] H. Harańczyk, K. Strzałka, T. Bayerl, G. Klose, J.S. Blicharski, Photosynthetica 19: 414 (1985). [6] H.Harańczyk, K.Strzałka, W.Dietrich, J.S.Blicharski, J. Biol. Phys. 21: 125 (1995). [7] H.Harańczyk, A. Leja, M. Jemioła-Rzemińska, K. Strzałka, Acta Phys. Polon. A115, (2009) [8] H. Harańczyk, M. Bacior, J. Jamróz, M. Jemioła-Rzemińska, K., Acta Phys. Polon. A115, (2009). [9] J.R. Zimmerman, W.E. Brittin, J. Phys. Chem. 61, 1328 (1957). 1

9 DIVERSE MOBILITY OF D 2 O MOLECULES IN FAUJASITE CAGES: DEUTERON NMR INVESTIGATION Artur Birczyński a, Zdzisław T. Lalowicz a, Grzegorz Stoch a, Kinga Góra-Marek b, Jerzy Datka b a H. Niewodniczański Institute of Nuclear Physics PAS, Kraków, Poland b Faculty of Chemistry, Jagellonian University, Kraków, Poland Study of dynamic behavior of water molecules in zeolites is a part of investigations aiming to elucidate also catalytic properties at molecular level. Here we apply deuteron NMR methods to follow D 2 O dynamics in faujasites in a wide range of temperature. Synthetic zeolites NaY with Si/Al = 2.4, 1.8 and NaX (1.3) were used. Amounts of D 2 O were equal 100%, 200%, 300% and 500% respective to the number of Na + cations in the unit cell. Thus in terms molecules per unit cell 100% refers to 56, 68 and 86 molecules in NaY (2.4), NaY (1.8) and NaX (1.3), respectively. In a detailed microscopic model one expects features related to interactions electrostatic watersodium cation, hydrogen bond water-framework oxygen and water-water bonding, and their dependence on the loading Si/Al ratio. These interactions provide local potential value and symmetry, which may be deduced from observed mobility by means of deuteron NMR spectroscopy. Activation energy obtained from relaxation rates measured above 200 K decreases with increasing Si/Al and loading. There are two components of different width observed in the spectra above 200 K for all samples considered. Their width at room temperature increases with decreasing Si/Al ratio. Their relative weights change with temperature. Cotribution A n of the narrow line decays according to the common dependence A n ~exp(-at), where a = 0.04 K -1. The narrow line can be attributed to water molecules in a chain on the cage surface, with O-D performing tetrahedral jumps. Such jumps average the quadrupole interaction most effiectively. Other molecules perform translational-rotational jumps. All motions slow down on decreasing temperature and at temperature about 200 K all molecules become localized as indicated by extreme broadening of deuteron NMR spectra. Deuteron NMR spectra provide a direct evidence for the symmetry of deuteron mobility. Three shapes are present here. Pake doublets, with peak separation 3/4C Q, are observed for rigid deuterons. Twofold exchange of deuterons in D 2 O leads to a pagoda shape. Gaussian spectra with decreasing width represent chaotic reorientations leading to isotropic reorientations at high temperature. All these components are found in the spectra with contributions depending on Si/Al ratio and loading. Pake doublets dominate at law temperature in all cases. Twofold exchange enters on increasing temperature. 2

10 POTENTIAL ASPECTS OF NMR RELAXATION MEASUREMENTS Barbara Blicharska, Lech W. Skórski Institute of Physics, Jagiellonian University, Kraków Poland Dorota Wierzuchowska Pedagogical University, Kraków Many factors have influence on the NMR relaxation times in physiological liquids and tissue. First, there is water content and exchange between free water and the varied forms of water bounded to macromolecules surface. Another factor is the presence of paramagnetic ions or free radicals. However the absolute values of relaxation times have not been proven to be helpful for defining pathologies, in some cases we can use this relaxation times measurements for confirmation of structure model or molecular interactions, which we need to know to make a diagnosis. One of the example is monitoring the presence of reactive oxygen species (ROS) such as superoxide, hydrogen peroxide and hydroxyl radicals, which play very important role in living processes. We show that NMR relaxation methods can be successful used to observe the kinetics of these biochemical reactions. We hope also that the presented results of our relaxation measurements can be useful for interpretation of the MR tomography pictures obtained in vivo. 3

11 LEFT VENTRICLE PHANTOM FOR ULTRASONOGRAPHY AND MAGNETIC RESONANCE IMAGING Łukasz Błaszczyk 1,2, Konrad Werys 1,2, Szymon Cygan 3 1 The Cardinal Stefan Wyszyński Institute of Cardiology, Warsaw 2 Institute of Radioelectronics, Warsaw University of Technology 3 Institute of Metrology and Biomedical Engineering, Warsaw University of Technology The purpose of this study was to create a dynamic phantom which can be imaged using ultrasonography and magnetic resonance methods, with the following requirements: shape, size and volume change rate similar to left ventricle of the human heart; acoustic properties of the phantom and its surroundings similar to properties of living tissue; T 1 (spin-lattice relaxation time) and T 2 (spin-spin relaxation time) similar to the myocardium; full compatibility with static and dynamic magnetic field present during MRI studies in high-field scanners. Motivation for creating this phantom was mainly the comparison of deformation analysis methods between ultrasonography and magnetic resonance acquisitions. We also consider using such setup in training of medical imaging staff and for presentation purposes. The phantom was manufactured in a form of a truncated thick-walled ellipsoid with a fixing collar. It was formed out of a polyvinyl alcohol (PVA) cryogel. This material has been proven to be appropriate as an phantom material for both magnetic resonance tomography and ultrasound imaging [3]. A water solution of 10 % of PVA and 10 % of glycerin was used in the process as described in [1]. In the setup (Fig. 1.) the LV phantom was deformed by a pump for hemodynamic simulations (SuperPump, Vivitro, Canada). The phantom was fixed in a container filled with pure water. During test experiments setup required a 5 m long tubing between the pump and the phantom so the pump could be placed outside the MRI room. The Vivitro controller and Vivigen software allows a wide range of pumping cycle shapes with HR values ranging from 2 to 220 beats per minute and maximum stroke volume of 150ml MRI 2 Vivitro 7 1 Figure 1. Experimental setup with the LV phantom as used in MRI examinations. 1 Vivitro SuperPump, 2 Vivitro controller, 3 PC, 4 constant pressure container, 5 a phantom tank, 6 the LV phantom, 7 the MR coil To calculate T 1 and T 2, corresponding model curves were fitted to a series of points with different T E /T I (echo time and inversion time respectively) acquired from a series of static magnetic resonance images [2]. Obtained results (T 1 of phantom = 1045 ms; T 2 of 6 4

12 phantom 180 ms) fulfilled all of the requirements listed above (in human heart: 1130 ± 91.7 ms and 35.3 ± 3.85 ms respectively). The phantom is a tool that allows error analysis of deformation calculation methods both in ultrasonography and magnetic resonance imaging. Its known geometry and other properties are a sufficient input for simulations of the deformation process using Finite Element Method and thus allow obtaining ground truth for strain imaging techniques. What is more it is a valuable training tool for medical imaging stuff, it helps to visualize such issues as motion artifacts and ECG gating techniques. Also, the contrast between the phantom and its surroundings in magnetic resonance modality can be improved by using liquids with T 1 and T 2 that are more different from phantom than water. References: [1] Heyde B., Cygan S., Choi H.F., Leśniak-Plewińska B., Barbosa D., Elen A., Claus P., Loeckx D., Kałużynski K., D hooge J.: Regional Cardiac Motion and Strain Estimation in Three-Dimensional Echocardiography: A Validation Study in Thick-Walled Univentricular Phantoms; IEEE UFFC, pp vol. 59, no. 4, April [2] Vaga S., Raimondi M. T., Caiani E. G., Costa F., Giordano C., Perona F., Zerbi A., Fornari M.: Quantitative assessment of intervertebral disc glycosaminoglycan distribution by gadolinium-enhanced MRI in orthopedic patients, Magnetic Resonance in Medicine, vol. 59, no. 1, pp , Jan [3] Surry K.J.M., Austin H.J.B., Fenster A., Peters T.M.: Poly(vinyl alcohol) cryogel phantoms for use in ultrasound and MR imaging, Phys. Med. Biol., vol. 49, pp ,

13 Morphological MR images analysis by extracting textural features in acute hepatitis model Katarzyna Byk 1, Krzysztof Jasiński 1, Konrad Jabłoński 2, Bogusław Tomanek 1,3, Tomasz Skórka 1 1 Polish Academy of Sciences, Institute of Nuclear Physics, Department of Magnetic Resonance Imaging, Krakow, Poland 2 Jagiellonian University Medical College, Krakow, Poland 3 National Research Council, Institute for Biodiagnostics, Calgary, Canada Background: A number of MR imaging methods such as diffusion-weighted, perfusion, elastography or contrast-enhanced imaging are applied for liver diagnosis. Those techniques usually need earlier preparation. The simplest method is conventional MR imaging from which data can be assessed during an analysis process. Purpose: The aim of this study was to apply the Principal Component Analysis (PCA) to a set of the texture features derived from magnetic resonance images of the mouse liver affected with acute hepatitis in order to distinguish healthy from damaged liver tissue. Materials and Methods: Two experiments were conducted. All images were taken in axial projection. Cardiac and respiratory gating was used during measurements. The first pilot study was performed at 4.7T magnet (Bruker, Germany) with the use of 14 BALB/c mice, with Concanavalin (Con) A induced hepatitis, divided into 3 groups: control (4 animals), treated 1x10 (4 animals, 10mg/kg of ConA), and treated 1x20 (6 animals, 20mg/kg of ConA). T 1 weighted gradient echo sequence (GRE-MSMF) was used with following parameters: TE 3ms, TR 40ms, FOV 30 30mm 2, slice thickness 1,2mm, matrix size , NA 24. The second experiment was performed at 9.4T magnet (Bruker, Germany), a system permitting higher spatial resolution of images. 17 BALB/c mice (mean weight 19,4±1,2g) were divided into three groups: control (7 animals), treated 1x05 (4 animals, 5mg/kg of ConA) and treated 1x10 (6 animals, 10mg/kg of ConA). RARE sequence was applied with parameters: NA 4, RF 4, TE 6ms, matrix size 172x172, FOV 22x22mm 2, slice thickness 1mm. The data were evaluated using a texture analysis (TA) and PCA. Firstly, TA was applied to non-standardized images. Histograms, gray level co-occurrence matrixes (GLCM) and run length vector matrixes (RLVM) parameters were assessed. Then the GLCM and the RLVM features were averaged with arithmetic mean. Afterwards the averaged results were used as an input data for Principal Component Analysis. Results: Significant factors were determined using eigenvalues, percent of explained variance, and the scree-plot. The PCA of images from the first experiment showed good demarcation between control and 1x10 groups and group 1x20. The first main factor consisted mostly of GLCM parameters, the second one was based on RLVM whereas the third included remaining features. The second study further improved the classification of disease cases because the group 1x10 was distinguished from control and 1x05 group. The first factor consisted of GLCM parameters, whereas the second and the third factors were based on the remaining features. Conclusions: The principal component analysis of the textural parameters derived from the magnetic resonance images provided additional information for the assessment of the liver injury severities. It potentially may be a step towards the classification method. With increasing quality of MR images, the presented analysis ensures a thorough examination. 6

14 Acknowledgements: This work was supported by the European Union from the resources of the European Regional Development Fund under the Innovative Economy Programme (grant coordinated by JCET-UJ, No POIG /09). 7

15 13 C MAGNETIC SHIELDING OF AROMATIC C H X COMPOUNDS 6 5 Małgorzata Cabaj, Karol Jackowski Laboratory of NMR Spectroscopy, Faculty of Chemistry, University of Warsaw, Pasteura 1, Warszawa, Poland. Helium-3 gas is the excellent reference standard of magnetic shielding [1,2]. Its shielding extrapolated to zero-density is independent of intermolecular interactions and has no temperature dependence. Moreover the scale of absolute shielding can be transferred from helium-3 atoms to pure deuterated chemical compound which is also applied as lock solvent in the same NMR experiment. Then the deuterated solvent can serve as the secondary reference standard of nuclear magnetic shielding where σ* D is its 2 H shielding constant. It gives the simplified formula for the determination of 13 C shielding: σ C = (ν C /ν D ) (1 σ* D ) (1) where ν C, ν D are experimental resonance frequencies of investigated carbon and deuterium nuclei, respectively [1]. Below we present the measurements of 13 C shielding constants for C 6 H 5 X compounds performed relative to benzene-d 6 (σ* D = ) as the external and internal reference cf. Figs. 1-2, respectively. Fig C magnetic shielding values for aromatic compounds measured relative to benzene-d 6 as the external reference standard. The bulk susceptibility corrections (BSC) were estimated on the basis of available data of susceptibilities for studied compounds [3] and subtracted from appropriate measurements. 8

16 Fig C magnetic shielding values for C 6 H 5 X compounds measured relative to benzene-d 6 as the internal reference standard and corrected for the BSC effect of solvent, benzene-d 6. As shown in Figs. 1-2 the measured values of carbon shielding are only slightly different for the same carbons when the experiments are performed first for pure liquid compounds with the external referencing and next for solutions of the same compounds in benzene-d 6 with the internal referencing. At low concentration of C 6 H 5 X compounds in studied solutions the majority of C 6 D 6 molecules remain undisturbed by solute-solvent interactions and benzene-d 6 can be safely applied also as the internal reference standard of shielding. On the other hand the C 6 H 5 X molecules change their environment from the solute-solute to the solute-solvent case and it is observed in Figs. 1-2 as the difference of shielding for particular carbons. These effects exceed 1 ppm only when the C 6 H 5 X molecules have significant dipole moments (over 4D, like C 6 H 5 NO 2 or C 6 H 5 CN) or contain heavy atoms like C 6 H 5 I. Support from the National Science Centre (Poland) grant No. DEC-2011/01/B/ST4/06588 is gratefully acknowledged. References: 1. Jackowski K., Jaszuński M. and Wilczek M., J. Phys. Chem. A, 114, 2471 (2010). 2. Rudziński A., Puchalski M., Pachucki K., J. Chem. Phys. 130, (2009). 3. Landolt-Börnstein, Zahlenwerte und Funktionen, Band II, Teil 7, Springer-Verlag, Berlin

17 THE SEGMENTAL AND GLOBAL DYNAMICS IN LAMELLAR MICROPHASE-SEPARATED POLYSTYRENE-BLOCK-POLYISOPRENE (SI) DIBLOCK COPOLYMER STUDIED BY 1 H NMR AND BDS METHODS Jacek Jenczyk, Maria Dobies, Monika Makrocka-Rydzyk, Aleksandra Wypych 1, Stefan Jurga Department of Macromolecular Physics, Faculty of Physics, Adam Mickiewicz University in Poznań, Umultowska 85, Poznań, Poland 1 Department of Molecular Physics, Faculty of Chemistry, Lodz University of Technology, Żeromskiego 116, Łódź, Poland Block copolymers are composed of two or more chemically distinct polymer blocks covalently bound together. They exemplify an interesting class of polymer materials which are increasingly drawing the attention of both researchers and engineers [1, 2]. Such materials find applications as surfactants, adhesives, and compatibilizers of polymer blends. Moreover, due to their ability to self-organize, they belong to a very promising material group which might be implemented in microelectronics and nanolithography [3-5]. Since the first copolymer systems were synthesized, many research groups have attempted to explain how immiscible blocks of two different types influence one another in terms of chain mobility. There are different techniques one can apply in order to study polymer dynamics. Two most powerful methods are broadband dielectric spectroscopy (BDS) and nuclear magnetic resonance (NMR). In the present study these two methods were utilized for the observation of molecular motions in lamellar microphase-separated polystyrene-blockpolyisoprene (SI) diblock copolymer (M w =91 kg/mol). As a reference samples the polyisoprene PI (M w = 30 kg/mol) and polystyrene PS (M w = 30 kg/mol) homopolymers were examined. It was found that the copolymer exhibits all motions observed in the neat components i.e., three motions connected with polyisoprene blocks (segmental, normal-mode and methyl group rotation) and one (segmental) related to polystyrene blocks. Besides of that in a case of copolymer the new relaxation process in a low-frequencies was detected and attributed to interfacial relaxations. Fig. 1. The temperature dependencies of the correlation times τ c observed for all dielectric relaxations. Circles ( ) are assigned to the PI α-relaxation, squares ( ) to the NM-relaxation, triangles ( ) to the PS α- relaxation, diamonds ( ) to the extra low frequency relaxation. Solid lines are the VFT fits 10

18 An application of the frequency-temperature superposition to NMR and DS susceptibility data allowed one to obtain spectra in an extended frequency range [6]. Special attention was drawn to the analysis of the polyisoprene α-relaxation process. The segmental motions were analyzed in terms of the Havriliak Negami model and Vogel Fulcher Tamman (VFT) relation. The results have shown and confirmed that the structure of copolymer system, where the two different chains are linked together, significantly affects the molecular mobility of the polyisoprene block (increase in T g ) [7]. Additionally, a considerable suppression of global dynamics and broadening in the distribution of correlation times connected with the PI normal mode process in copolymer was observed. Acknowledgments This work was supported by research grant No. N N (Poland). The autors gratefully acknowledge the support of Faculty Structural Research Laboratory at Physics Departement in DSC measurements and dr Stanisław Głowinkowski in second moment measurements References 1. Hamley IW. Developments in Block Copolymer Science and Technology. Chichester: John Wiley&Sons, Ltd.; Anastasiadis SH. Curr Opin Colloid Interface Sci 2000;5: Park MJ, Balsera NP. Macromolecules 2008;41: Tang C, Lennon EM, Fredrickson GH, Kramer EJ, Hawker CJ. Science 2008;322: Krishnamoorthy S, Hinderling C, Heinzelmann H. Materials Today 2006;9: Kruk D, Herrmann A, Rossler EA. Prog Nucl Magn Reson Spectrosc 2012;63: Jenczyk J, Makrocka-Rydzyk M, Wypych A, Głowinkowski S, Jurga S, Radosz M. J Non-Cryst Solids 2010;356:

19 STUDIES OF BIOMOLECULES AND THEIR COMPLEXES BY NUCLEAR MAGNETIC RELAXATION Andrzej Ejchart Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Pawińskiego 5A, Warszawa Many biochemical processes, which are essential for life, are dependent on the information transfer between the biomolecules which occurs via conformational changes. It is believed that intramolecular motions are one of the most important factors which determine basic physico-chemical properties, biological activity, and also interactions among biomolecules. Nuclear magnetic relaxation is a unique experimental method giving insight into dynamic processes existing in biomolecules and covering a broad range of time scales. Since most of biomolecules tumble slowly enough to be outside the extreme narrowing region the multiple field studies are of great importance. Oligosaccharides: lactose and fucosyllactoses - 13 C study Overall and internal motions of lactose and its three fucosylated derivatives were studied using relaxation data of 13 C nuclei at two magnetic fields. The relaxation data of the ring carbons in calctose and lactosyl core of its derivatives were well described by the axially symmetric motion of the molecule. However, a bistable jump model of internal motion was required to interpret relaxation data in fucose residues [1]. Supramolecular complexes: cyclodextrins and their complexes - 13 C and 1 H study Cyclodextrins, CDs, are macrocyclic oligosaccharides composed of 6-, 7-, 8- or more glucopyranoside units. The interest in CD is triggered by their theoretical importance as enzyme models on one hand and by their numerous practical applications, in particular, in the pharmaceutical industry as drug carriers since CD containers solubilize and stabilize included drugs. CDs are chiral. As such, they exhibit chiral recognition, i.e., they differentiate enantiomeric species, forming diastereomeric complexes [2]. 13 C nuclear spin relaxation processes in seven subsequent cyclodextrins (from sixmembered to twelve-membered ) were investigated at three magnetic fields. The internal dynamics in -CD and -CD seem to be faster than the overall molecular tumbling, while for higher CDs the opposite is true. 1:2 complexes of camphor enantiomers with -CD in 2 H 2 O manifested differences in longitudinal and transverse relaxation rates of camphor methyl protons owing to chiral recognition [3]. The relaxation data obtained at two magnetic fields were quantitatively analyzed using the model of anisotropic overall tumbling with internal motion. Anisotropic tumbling of camphor molecules provided information on the orientation of the guest in the host capsule that for the complex under study could not be obtained by other methods [4]. Protein backbone dynamics - 15 N study NMR spectroscopy combined with isotopic labeling provides access to NMR parameters of almost every atom in a protein molecule. In turn, many of the NMR derived parameters are sensitive to protein dynamics. Magnetic relaxation of 15 N amide nuclei allows to monitor motions of protein backbone within the wide range of timescales from picoseconds to seconds. This approach of probing dynamics of N H groups allows characterization of motions over most of the protein backbone [5]. The ribosome-associated cold shock response protein Yfia of Escherichia coli in the free state is built up of two structural segments, a rigid N-terminal part and a flexible C- terminal tail. The backbone dynamics of Yfia protein was studied by 15 N nuclear magnetic relaxation at three magnetic fields and analyzed using model-free approach. The backbone 12

20 dynamics of Yfia protein is strongly diversified. The overall tumbling of the rigid N-terminal part comprising 91 amino acid residues is typical for native proteins, whereas the intense local motions within the C-terminal part (22 amino acid residues) are characteristic for the unstructured or denaturated proteins. A simultaneous appearance of so different dynamic behaviours in the same protein molecule is very unusual [6]. The PinA protein from the psychrophilic archaeon Cenarchaeum symbiosum (PinA) is the first described parvulin-like peptidyl-prolyl isomerase from the archaeal Kingdom responsible for important biological processes. The global and local backbone dynamics of PinA were determined by 15 N nuclear magnetic relaxation at two magnetic fields. The structure of PinA is relatively rigid; only one stretch of residues comprising helix III and the following turn displayed significant mobility in the micro- to millisecond time scale. On the other hand, these residues were the most affected by ligand binding pointing out to the catalytic site usually identified basing on the increased local dynamics [7]. S100A1 belongs to EF-hand superfamily of calcium binding proteins. It can be treated as a representative of the S100 protein family because of its amino acid sequence, threedimensional structure, and biological function as a calcium signal transmitter. It is a homodimer of noncovalently bound subunits. Magnetic relaxation of backbone 15 N amide nuclei of human S100A1 protein was studied at three magnetic fields and analyzed using model-free approach. Dynamics behaviour of three forms of S100A1, calcium-free, calciumloaded and thionylated at unique cysteine residue, were compared in terms of structural changes induced by calcium binding and thionylation [8,9]. References [1] Ejchart, J. Dąbrowski, A 13 C T 1 study of conformational and molecular mobility of mono- and difucosyllactoses, Magn. Reson. Chem., 30, S115-S124 (1992). [2] P. Bernatowicz, K. Ruszczyńska-Bartnik, A. Ejchart, H. Dodziuk, E. Kaczorowska, H. Ueda, Carbon-13 NMR relaxation study of the internal dynamics in cyclodextrins in isotropic solution, J. Phys. Chem. B., 114, (2010). [3] H. Dodziuk, W. Koźmiński, A. Ejchart, NMR Studies of Chiral Recognition by Cyclodextrins, Chirality, 16, (2004). [4] W. Anczewski, H. Dodziuk, A. Ejchart, Manifestation of Chiral Recognition of Camphor Enantiomers by -Cyclodextrin in Longitudinal and Transverse Relaxation Rates of the Corresponding 1:2 Complexes and Determination of the Orientation of the Guest Inside the Host Capsule, Chirality, 15, (2003). [5] A. Ejchart, Insight into protein dynamics from nuclear magnetic relaxation studies, Polimery, 52, (2007). [6] I. Zhukov, P. Bayer, B.Schölermann, A. Ejchart, 15 N magnetic relaxation study of backbone dynamics of the ribosome-associated cold shock response protein Yfia of Escherichia coli, Acta Biochim. Polon., 54, (2007). [7] Ł. Jaremko, M. Jaremko, I. Elfaki, J.W. Mueller, A. Ejchart, P. Bayer, I. Zhukov, Structure and dynamics of the first archaeal parvulin reveal a new functionally important loop in parvulin-type prolyl isomerases, J. Biol. Chem., 286, (2011). [8] M. Nowakowski, Ł. Jaremko, M. Jaremko, I. Zhukov, A. Belczyk, A. Bierzyński, A. Ejchart, Solution NMR structure and dynamics of human apo-s100a1 protein, J. Struct. Biol., 174, (2011). [9] M. Nowakowski, K. Ruszczyńska-Bartnik, M. Budzińska, Ł. Jaremko, M. Jaremko, K. Zdanowski, A. Bierzyński, A. Ejchart, Impact of calcium binding and thionylation of S100A1 protein on its NMR derived structure and backbone dynamics, Biochemistry, submitted. 13

18.00 22.00 Registration (Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, Warszawa)

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