Scott Kroeker (Department of Chemistry)
Joe O'Neil (Department of Chemistry)
NMR Lab (Department of Chemistry)
SpinWorks by Kirk Marat (University of Manitoba)
|J.A. Ripmeester and R.E. Wasylishen, "NMR crystallography," (Editorial) CrystEngComm 15 (2013) 8598-8598.
|L. O'Dell, R. He and J. Pandohee, "Identifying H-N proximities in solid-state NMR using 14N overtone irradiation under fast MAS," CrystEngComm 15 (2013) 8657-8667. (Cover Article) http://dx.doi.org/10.1039/c3ce40967h
|F.A. Perras, I. Korobkov and D.L. Bryce, "NMR Crystallography of Sodium Diphosphates: Combining Dipolar, Shielding, Quadrupolar, Diffraction, and Computational Information," CrystEngComm 15 (2013) 8727-8738. http://dx.doi.org/10.1039/c3ce40875b
| B. Zhou, V.K. Michaelis, S. Kroeker, J.E.C. Wren, Y. Yao, B.L. Sherriff, and Y. Pan, "11B and 23Na Solid-State NMR and Density Functional Theory Studies of Electric Field Gradients at Boron Sites in Ulexite," CrystEngComm 15 (2013) 8739-8747. http://dx.doi.org/10.1039/c3ce41251b
|D.H. Brouwer and K.P. Langendoen, "A graph theory approach to structure solution of network materials from two-dimensional solidstate NMR data," CrystEngComm 15 (2013) 8748-8762.
|P.J. Pallister, I.L. Moudrakovski, G.D. Enright and J.A. Ripmeester, "Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations," CrystEngComm 15 (2013) 8808-8822.
The Seventh International Conference on Borate Glasses, Crystals and Melts will be held in Halifax from August 21-25, 2011. This is the first time this triennial meeting will be held in Canada, with previous locations including Japan, Italy, Bulgaria, UK and USA. The meeting will have a strong solid-state NMR component, as members of the organizing committee include Joe Zwanziger (conference chair), Randy Youngman, Sabyasachi Sen and Scott Kroeker. Invited speakers include Hellmut Eckert and Sung Keun Lee.
For more information and to register: http://www.regonline.com/borate7
B.J. Greer, V.K. Michaelis, M.J. Katz, D.B. Leznoff, G. Schreckenbach, S. Kroeker, "Characterising Lone-Pair Activity of Lead(II) by 207Pb Solid-State NMR: Coordination Polymers of [N(CN)2]- and [Au(CN)2]- with Terpyridine Ancillary Ligands," Chemistry - A European Journal 17 (2011) 3609-3618. http://dx.doi.org/10.1002/chem.201002913
Congratulations go to a long-time 900 Facility user Vladimir Michaelis who has just defended his Ph.D. Thesis! Well done, Vlad!
Michaelis (Department of Chemistry, University of Manitoba)
November 10, 2010
Supervisor: Prof. Scott Kroeker
Ph.D. thesis "Nuclear Magnetic Resonance Studies of Disorder and Local Structure in Borate and Germanate Materials"
Vlad and Scott just published an important paper on 73Ge solid-state NMR in the Journal of Physical Chemistry which was part of his thesis project
90) Vladimir K. Michaelis and Scott Kroeker, "73Ge Solid-State NMR of Germanium Oxide Materials: Experimental and Theoretical Studies," Journal of Physical Chemistry C (2010) ASAP. http://dx.doi.org/10.1021/jp1071082
Invited speakers include C. Bonhomme (FR), H. Eckert (GR), L. Emsley (FR), A. Goto (JP), G.R. Goward (CA), Y. Ishii (US), H.-M. Kao (TW), S.K. Lee (SK), S.-B. Liu (TW), H. Maekawa (JP), M. Murakami (JP), J.A. Reimer (US), J.A. Ripmeester (CA), K. Schmidt-Rohr (US), R.E. Wasylishen (CA).
You may also be interested in two other solid-state NMR symposia on offer at Pacifichem 2010: "NMR Spectroscopy of Polymers: Innovative NMR Strategies for Complex Macromolecular Systems" and "Advances in Solid-State NMR of Biological Molecules".
Registration opens in June 2010.
For further information, see www.pacifichem2010.org or contact Scott Kroeker (Scott_Kroeker "at" UManitoba.ca).
NMR Symposia at Pacifichem 2010
Spectroscopy of Polymers - Innovative NMR Strategies for Complex Macromolecular
#12) Peter Macdonald, University of Toronto
Biomolecular Structure and Dynamics - Recent Advances in NMR (Symposium #43) Mitsuhiko Ikura, Ontario Cancer Institute
Advances in Solid-State NMR of Biological Molecules (Symposium #58) Michèle Auger, Université Laval
Solid-State NMR Methods and Applications in Inorganic Materials (Symposium #228) Scott Kroeker, University of Manitoba
NSERC 2010 Competition Results (updated May 5/10)
Natural Sciences and Engineering Research Council of Canada (NSERC) has announced results of the 2010 NSERC competition in the Discovery Grants Program (DG), Research Tools and Instruments Grants (RTI) and Scholarship programs. Among grant recipients
Vladimir Michaelis (University of Manitoba, graduate student of Scott Kroeker) has been awarded an NSERC Post-Doctoral Fellowship.
Share your success with the Canadian NMR community (E-mail).
This high-profile special issue of PCCP guest-edited by Paul Hodgkinson (Durham, UK) and Stephen Wimperis (Glasgow, UK) will be presented to the participants of the upcoming 6th Alpine Conference on Solid-State NMR in September 2009 (conference web-site). Among many excellent reviews and research papers highlighting recent trends and progress in the field of solid-state NMR spectroscopy there are four by Canadian researchers, including the front cover article by Gang Wu and colleagues from Queen's.
Jianfeng Zhu, Amanda J. Geris and Gang Wu, "Solid-state 17O NMR as a sensitive probe of keto and gem-diol forms of alpha-keto acid derivatives," Physical Chemistry Chemical Physics 11 (2009) 6972-6980. (Cover Article, Themed Issue) http://dx.doi.org/10.1039/b906438a
Rebecca P. Chapman and David L. Bryce, "Application of Multinuclear Magnetic Resonance and Gauge-Including Projector-Augmented Wave Calculations to the Study of Solid Group 13 Chlorides," Physical Chemistry Chemical Physics 11 (2009) 6987-6998. (Invited Article, Themed Issue) http://dx.doi.org/10.1039/b906627f
Luke A. O'Dell and Robert W. Schurko, "Static solid-state 14N NMR and computational studies of nitrogen EFG tensors in some crystalline amino acids," Physical Chemistry Chemical Physics 11 (2009) 7069-7077. (Invited Article, Themed Issue) http://dx.doi.org/10.1039/b906114b
|Unique instrumentation available at the 900 NMR Facility allows our users to deal with systems and nuclei inaccessible before with NMR at lower fields. One example is 73Ge NMR in solids which was previously limited only to highly symmetric environments. In this cover article just published by Chemical Communications a research team from the University of Manitoba and NRC-SIMS is reporting natural abundance 73Ge NMR spectra in much more challenging amorphous and crystalline germanium oxides. Work continues on even more complex glasses and crystalline phases to address long-standing fundamental questions in glass science, such as the germanate anomaly.|
Vladimir K. Michaelis, Pedro M. Aguiar, Victor V. Terskikh and Scott Kroeker, "Germanium-73 NMR of Amorphous and Crystalline GeO2," Chemical Communications (2009) 4660-4662. (Cover Article) http://dx.doi.org/10.1039/b906642j
Version 3.1 of the SpinWorks NMR freeware processing and simulation package is now available for download at:
The file is SpinWorks_310.zip
In addition to the usual bug fixes new features include the ability to read and display processed 2D and 3D data from NMRPipe, and a band-fitting (deconvolution) feature. The LP routines have been re-written for .NET so the code is now .NET clean, with the LP.dll Win 32 file no longer needed.
The program should run on all Windows systems from Win 2000 and up, and has been run successfully on Macs with "parallels". Being .NET clean it should also run on Linux under "mono" with all path separator issues ("\" vs "/") being resolved. I haven't been doing any Linux testing myself, so any feedback that I can get would be greatly appreciated!
Scott Kroeker is among several other researchers from the University of Manitoba to share more than $2.3 million in funding from the Manitoba Government. The funding is provided through the Manitoba Research and Innovation Fund to support research projects related to health, environment and advanced technologies.
Read the press release by the University of Manitoba: http://myuminfo.umanitoba.ca/
is a freeware software package for
the processing and display of 1D and 2D data.
Also included are modules for the simulation
and analysis of second order spectra, and
dynamic (exchange broadened) NMR spectra.
While many processing packages seem targeted to the biological NMR community, SpinWorks focus is synthetic organic and inorganic chemists. However, SpinWorks does just as good a job at processing 2D BioNMR data as any other package that I am aware of. An effort has been made to create a coherent easy to follow user interface, and to obtain as much processing information as possible from the data set. For many of 2D experiments, simply clicking the "Process" button is all you need to properly process your 2D data.
versions of SpinWorks are currently available for download:
SpinWorks 2.5.5 This is a Win32 version that should run on anything from Windows 95 and up. It also runs under WINE on Linux and under assorted Windows emulators on Macs. Supported data formats are Bruker (UXNMR/XwinNMR/Topspin) and Varian (VNMR/VNMRJ) for 1D and 2D. Tecmag (1D and 2D) and JEOL (1D only) are supported, but not thoroughly tested. 1D spectra can also be saved and read in JCAMP-DX format. SpinWorks 2 is in maintenance mode (no further development).
SpinWorks 3 Runs under the Microsoft .NET runtime environment. Hopefully it will run on other .NET environments as well, such as the Linux mono package (testing under way). The aim is eventually to have the program platform independent and open source. Fully supported data formats are Bruker (UXNMR/XwinNMR/Topspin) and Varian (VNMR/VNMRJ). JCAMP-DX is supported for 1D only. SpinWorks 3 can also read simulated FIDs and spectra produced by the SIMPSON program.
SpinWorks 3.1 A beta test version of this release will be available very soon (target date: Nov 1, 2008). This release adds the ability to read 2D and 3D processed data from NMRPIPE, Hilbert transforms, and a bandfitting
(deconvolution) feature. This release also addresses a number of issues resulting from the use of , instead of . as the decimal separator in many parts of the world, and several other upgrades and bug corrections.
For more information, documentation and downloads visit
Kirk Marat, Ph.D., NMR Facility Manager
Dept. of Chemistry, University of Manitoba
Winnipeg, MB, R3T 2N2, CANADA
C#, What C++ should have been
ph. (204) 474-6259 FAX: (204) 474-7608
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