University of Manitoba
people	research	equipment	publications

Scott Kroeker (Department of Chemistry)

Kirk Marat (NMR Facility)

NMR Lab (Department of Chemistry)

SpinWorks by Kirk Marat (University of Manitoba)

---

Pacifichem 2010: Solid-State NMR (updated May 5/10)

You are invited to attend a symposium on "Solid-State NMR Methods and Applications in Inorganic Materials" (#228) at Pacifichem 2010, to be held in Hawaii from December 15-20, 2010. This four-session symposium is organized by Scott Kroeker, Jerry C.C. Chan, Sophia Hayes and Kiyonori Takegoshi.

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

NMR Spectroscopy of Polymers - Innovative NMR Strategies for Complex Macromolecular Systems (Symposium #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

---

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).

---

Thesis Defenses (May 5/10)

Brandon Greer (University of Manitoba) April 2010
Supervisor: Scott Kroeker
B.Sc. Honours thesis: "Solid-State Germanium-73 NMR: Experimental and Theoretical Studies of Germanium Halides"

---

Pedro M. Aguiar, Michael J. Katz, Daniel B. Leznoff and Scott Kroeker, "Natural abundance 13C and 15N solid-state NMR analysis of paramagnetic transition-metal cyanide coordination polymers," Physical Chemistry Chemical Physics 11 (2009) 6925-6934. (Invited Article, Themed Issue) http://dx.doi.org/10.1039/b907747b

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

---

SpinWorks 3.1 is available for download (Feb 11/09)

Version 3.1 of the SpinWorks NMR freeware processing and simulation package is now available for download at:

ftp://davinci.chem.umanitoba.ca/pub/marat/SpinWorks

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!

Kirk Marat

http://www.umanitoba.ca/chemistry/nmr/spinworks/index.html

---

Scott Kroeker receives provincial funding (Jan 25/09)

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/

---

SpinWorks (updated November 25, 2008)

Update: SpinWorks 3.1 Beta test version (see below) is now awailable for download at ftp://davinci.chem.umanitoba.ca/pub/marat/SpinWorks/

SpinWorks 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.

These 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

http://www.umanitoba.ca/chemistry/nmr/spinworks/index.html

- Kirk

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

---

"For more than a century, research at the University of Manitoba has resulted in discoveries and advances that have changed the lives of people around the world. From the development of canola, to the elimination of Rh disease in the newborn and new strategies for fighting HIV/AIDS, our life sciences researchers have made contributions that continue to have a global impact.

How we conduct research, and the tools that we use, are rapidly changing. Multi-disciplinary collaborations, dedicated research centres and institutes, and new technologies allow our scientists to continue to make important advances in established areas, as well as in new and rapidly emerging fields.

As the centre of Manitoba's growing knowledge and innovation system, our strong partnerships with government, business and industry, community agencies, and other institutions are essential to our on-going success. We are committed to working closely with our existing partners, while striving to build new alliances, ensuring that we continue to bring research to life."