Friday, December 29, 2017

Characterizing Thermal Mixing Dynamic Nuclear Polarization via Cross-Talk between Spin Reservoirs #DNPNMR

Guarin, D., et al., Characterizing Thermal Mixing Dynamic Nuclear Polarization via Cross-Talk between Spin Reservoirs. The Journal of Physical Chemistry Letters, 2017. 8(22): p. 5531-5536.

Dynamic nuclear polarization (DNP) embraces a family of methods to increase signal intensities in nuclear magnetic resonance (NMR) spectroscopy. Despite extensive theoretical work that allows one to distinguish at least five distinct mechanisms, it remains challenging to determine the relative weights of the processes that are responsible for DNP in state-of-the-art experiments operating with stable organic radicals like nitroxides at high magnetic fields and low temperatures. Specifically, determining experimental conditions where DNP involves thermal mixing, which denotes a spontaneous heat exchange between different spin reservoirs, remains challenging. We propose an experimental approach to ascertain the prevalence of the thermal mixing regime by monitoring characteristic signature properties of the time evolution of the hyperpolarization. We find that thermal mixing is the dominant DNP mechanism at high nitroxide radical concentrations, while a mixture of different mechanisms prevails at lower concentrations.

Friday, December 22, 2017

Aqueous, Heterogeneous para-Hydrogen-Induced 15N Polarization

Bales, L.B., et al., Aqueous, Heterogeneous para-Hydrogen-Induced 15N Polarization. The Journal of Physical Chemistry C, 2017. 121(28): p. 15304-15309.

The successful transfer of para-hydrogen-induced polarization to 15N spins using heterogeneous catalysts in aqueous solutions was demonstrated. Hydrogenation of a synthesized unsaturated 15N-labeled precursor (neurine) with parahydrogen (p-H2) over Rh/TiO2 heterogeneous catalysts yielded a hyperpolarized structural analogue of choline. As a result, 15N polarization enhancements of over 2 orders of magnitude were achieved for the 15N-labeled ethyltrimethylammonium ion product in deuterated water at elevated temperatures. Enhanced 15N NMR spectra were successfully acquired at 9.4 and 0.05 T. Importantly, long hyperpolarization lifetimes were observed at 9.4 T, with a 15N T1 of ∼6 min for the product molecules, and the T1 of the deuterated form exceeded 8 min. Taken together, these results show that this approach for generating hyperpolarized species with extended lifetimes in aqueous, biologically compatible solutions is promising for various biomedical applications.

Thursday, December 21, 2017

[NMR] NMR position at the University of Florida

The lab of Dr. Matthew Merritt has an immediate opening for a post-doctoral research associate in NMR and metabolism. The position is funded through a newly awarded NIH P41 grant (Project title: National Resource for Advanced NMR Technology, 1P41GM122698) with pay according to the NIH scale. 

Project Description

High Temperature Superconducting (HTS) cold probes provide gains in signal to noise ratio that exceed current cold probe technology by a factor of two at least. In collaboration with Dr. Bill Brey at the NHMFL, the research team will commission newly built HTS probes at 600 and 800 MHz. The probes will focus on X-detection, with potential applications in 13C and 2H based methods for studying intermediary metabolism. Other possible applications include 15N detected methods for structural biology. In addition to these goals, the Merritt lab has an active program in hyperpolarization for the study of metabolic turnover in perfused organs and in vivo. Synchronization of hyperpolarization and traditional isotope methods for measuring metabolic flux is part of a long term strategy for developing new insights into metabolic control and intermediary metabolism.


The University of Florida (Gainesville) is part of the National High Magnetic Field Laboratory, and hosts a diverse array of state of the art MR and MRI equipment. The site includes 2 horizontal bore imaging systems operating at 4.7 T and 11 T. The 11 T is a 40 cm bore system, and was recently upgraded to the latest Bruker imaging console. We also host multiple vertical bore NMR systems, including a widebore 750 MHz system for imaging and spectroscopy, three 600 MHz NMR systems, and 2 dynamic nuclear polarization instruments operating at 3.35 T (HyperSense) and 5 T (a homebuilt system). An 800 MHz NMR system will be commissioned this year; this system will serve as a primary instrument for development of the new HTS probes.

Candidates with a background in chemistry, physics, or experience in NMR or MRI will be considered. A strong interest in hardware development and troubleshooting ability is strongly encouraged in the applicant.

For applications, please send a CV and a letter of motivation to

Matthew E. Merritt
Associate Professor
Department of Biochemistry and Molecular Biology
University of Florida
PO Box 100245
Gaineville, FL 32610-0245
(352) 294-8397

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Wednesday, December 20, 2017

[NMR] Position: Researcher or Senior Researcher in hyperpolarized Magnetic Resonance

Dear colleagues

We have an open position as researcher or senior researcher in hyperpolarized magnetic resonance.

The main responsibility will be to manage the NMR laboratory and related equipment. This means maintaining NMR spectrometers, instrumentation and other infrastructure, and developing and provide NMR training to group members as needed, development and implementation of new NMR experiments and hardware, data analysis and presentation of results for users, supervision of and assistance to internal users and students and supporting the research on hyperpolarization in collaboration with colleagues and external collaborators.

You will also contribute to the common research goals of the Center. Since hyperpolarization is a complex method that requires interdisciplinary skills, the conducted research at HYPERMAG is a team effort. Specifically, it is expected that the successful candidate will conduct research on fundamental questions related to hyperpolarization, and contribute to e.g. the study and understanding of the physics involved in hyperpolarization by dissolution DNP, technological and methodological challenges related to the interface between hyperpolarization and NMR.

The position may involve research-based teaching including guidance and supervision of postdocs and PhD students. The candidate is expected to contribute to developing the research portfolio within the above area and to be service-minded, show team spirit and contribute to a good work atmosphere and a thriving environment is essential.

Best regards,

Jan Henrik Ardenkjær-Larsen
Professor, Center Leader

Technical University of Denmark 
Department of Electrical Engineering
Ørsted Plads, bldg 349, office 126
DK - 2800 Kgs. Lyngby

Phone +45 45253918
Mobile +45 40272775

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Instrumentation for cryogenic magic angle spinning dynamic nuclear polarization using 90L of liquid nitrogen per day #DNPNMR

Albert, B.J., et al., Instrumentation for cryogenic magic angle spinning dynamic nuclear polarization using 90L of liquid nitrogen per day. J. Magn. Reson., 2017. 283(Supplement C): p. 71-78.

Cryogenic sample temperatures can enhance NMR sensitivity by extending spin relaxation times to improve dynamic nuclear polarization (DNP) and by increasing Boltzmann spin polarization. We have developed an efficient heat exchanger with a liquid nitrogen consumption rate of only 90L per day to perform magic-angle spinning (MAS) DNP experiments below 85K. In this heat exchanger implementation, cold exhaust gas from the NMR probe is returned to the outer portion of a counterflow coil within an intermediate cooling stage to improve cooling efficiency of the spinning and variable temperature gases. The heat exchange within the counterflow coil is calculated with computational fluid dynamics to optimize the heat transfer. Experimental results using the novel counterflow heat exchanger demonstrate MAS DNP signal enhancements of 328±3 at 81±2K, and 276±4 at 105±2K.

Monday, December 18, 2017

Anisotropic longitudinal electronic relaxation affects DNP at cryogenic temperatures #DNPNMR

Weber, E.M.M., et al., Anisotropic longitudinal electronic relaxation affects DNP at cryogenic temperatures. Phys. Chem. Chem. Phys., 2017. 19(24): p. 16087-16094.

We report the observation of anisotropic longitudinal electronic relaxation in nitroxide radicals under typical dynamic nuclear polarization conditions. This anisotropy affects the efficiency of dynamic nuclear polarization at cryogenic temperatures of 4 K and high magnetic fields of 6.7 T. Under our experimental conditions, the electron paramagnetic resonance spectrum of nitroxides such as TEMPOL (4-hydroxy-2,2,6,6-tetramethylpiperidin-1-oxyl) is only partly averaged by electronic spectral diffusion, so that the relaxation times T1e(omega) vary across the spectrum. We demonstrate how the anisotropy of T1e(omega) can be taken into account in simple DNP models.

Friday, December 15, 2017

Uniform field loop-gap resonator and rectangular TEU02 for aqueous sample EPR at 94GHz

Sidabras, J.W., et al., Uniform field loop-gap resonator and rectangular TEU02 for aqueous sample EPR at 94GHz. J. Magn. Reson., 2017. 282(Supplement C): p. 129-135.

In this work we present the design and implementation of two uniform-field resonators: a seven-loop–six-gap loop-gap resonator (LGR) and a rectangular TEU02 cavity resonator. Each resonator has uniform-field-producing end-sections. These resonators have been designed for electron paramagnetic resonance (EPR) of aqueous samples at 94GHz. The LGR geometry employs low-loss Rexolite end-sections to improve the field homogeneity over a 3mm sample region-of-interest from near-cosine distribution to 90% uniform. The LGR was designed to accommodate large degassable Polytetrafluorethylen (PTFE) tubes (0.81mm O.D.; 0.25mm I.D.) for aqueous samples. Additionally, field modulation slots are designed for uniform 100kHz field modulation incident at the sample. Experiments using a point sample of lithium phthalocyanine (LiPC) were performed to measure both the uniformity of the microwave magnetic field and 100kHz field modulation, and confirm simulations. The rectangular TEU02 cavity resonator employs over-sized end-sections with sample shielding to provide an 87% uniform field for a 0.1×2×6mm3 sample geometry. An evanescent slotted window was designed for light access to irradiate 90% of the sample volume. A novel dual-slot iris was used to minimize microwave magnetic field perturbations and maintain cross-sectional uniformity. Practical EPR experiments using the application of light irradiated rose bengal (4,5,6,7-tetrachloro-2′,4′,5′,7′-tetraiodofluorescein) were performed in the TEU02 cavity. The implementation of these geometries providing a practical designs for uniform field resonators that continue resonator advancements towards quantitative EPR spectroscopy.

Wednesday, December 13, 2017

Perspectives on paramagnetic NMR from a life sciences infrastructure

Ravera, E., G. Parigi, and C. Luchinat, Perspectives on paramagnetic NMR from a life sciences infrastructure. J Magn Reson, 2017. 282(Supplement C): p. 154-169.

The effects arising in NMR spectroscopy because of the presence of unpaired electrons, collectively referred to as "paramagnetic NMR" have attracted increasing attention over the last decades. From the standpoint of the structural and mechanistic biology, paramagnetic NMR provides long range restraints that can be used to assess the accuracy of crystal structures in solution and to improve them by simultaneous refinements through NMR and X-ray data. These restraints also provide information on structure rearrangements and conformational variability in biomolecular systems. Theoretical improvements in quantum chemistry calculations can nowadays allow for accurate calculations of the paramagnetic data from a molecular structural model, thus providing a tool to refine the metal coordination environment by matching the paramagnetic effects observed far away from the metal. Furthermore, the availability of an improved technology (higher fields and faster magic angle spinning) has promoted paramagnetic NMR applications in the fast-growing area of biomolecular solid-state NMR. Major improvements in dynamic nuclear polarization have been recently achieved, especially through the exploitation of the Overhauser effect occurring through the contact-driven relaxation mechanism: the very large enhancement of the (13)C signal observed in a variety of liquid organic compounds at high fields is expected to open up new perspectives for applications of solution NMR.

Monday, December 11, 2017

Real-Time Analysis of Folding upon Binding of a Disordered Protein by Using Dissolution DNP NMR Spectroscopy #DNPNMR

Ragavan, M., et al., Real-Time Analysis of Folding upon Binding of a Disordered Protein by Using Dissolution DNP NMR Spectroscopy. Angew Chem Int Ed Engl, 2017. 56(25): p. 7070-7073.

The kinase inhibitory domain of the cell cycle regulatory protein p27(Kip1) (p27) was nuclear spin hyperpolarized using dissolution dynamic nuclear polarization (D-DNP). While intrinsically disordered in isolation, p27 adopts secondary structural motifs, including an alpha-helical structure, upon binding to cyclin-dependent kinase 2 (Cdk2)/cyclin A. The sensitivity gains obtained with hyperpolarization enable the real-time observation of (13) C NMR signals during p27 folding upon binding to Cdk2/cyclin A on a time scale of several seconds. Time-dependent intensity changes are dependent on the extent of folding and binding, as manifested in differential spin relaxation. The analysis of signal decay rates suggests the existence of a partially folded p27 intermediate during the timescale of the D-DNP NMR experiment.

Friday, December 8, 2017

In Situ Characterization of Pharmaceutical Formulations by Dynamic Nuclear Polarization Enhanced MAS NMR #DNPNMR

Ni, Q.Z., et al., In Situ Characterization of Pharmaceutical Formulations by Dynamic Nuclear Polarization Enhanced MAS NMR. The Journal of Physical Chemistry B, 2017. 121(34): p. 8132-8141.

A principal advantage of magic angle spinning (MAS) NMR spectroscopy lies in its ability to determine molecular structure in a noninvasive and quantitative manner. Accordingly, MAS should be widely applicable to studies of the structure of active pharmaceutical ingredients (API) and formulations. However, the low sensitivity encountered in spectroscopy of natural abundance APIs present at low concentration has limited the success of MAS experiments. Dynamic nuclear polarization (DNP) enhances NMR sensitivity and can be used to circumvent this problem provided that suitable paramagnetic polarizing agent can be incorporated into the system without altering the integrity of solid dosages. Here, we demonstrate that DNP polarizing agents can be added in situ during the preparation of amorphous solid dispersions (ASDs) via spray drying and hot-melt extrusion so that ASDs can be examined during drug development. Specifically, the dependence of DNP enhancement on sample composition, radical concentration, relaxation properties of the API and excipients, types of polarizing agents and proton density, has been thoroughly investigated. Optimal enhancement values are obtained from ASDs containing 1% w/w radical concentration. Both polarizing agents TOTAPOL and AMUPol provided reasonable enhancements. Partial deuteration of the excipient produced 3× higher enhancement values. With these parameters, an ASD containing posaconazole and vinyl acetate yields a 32-fold enhancement which presumably results in a reduction of NMR measurement time by ∼1000. This boost in signal intensity enables the full assignment of the natural abundance pharmaceutical formulation through multidimensional correlation experiments.

Wednesday, December 6, 2017

A sub-Kelvin cryogen-free EPR system

This article has nothing to do with DNP. However, the article nicely describes an impressive piece of isntrumentation to reach very low temperatures.

Melhuish, S.J., et al., A sub-Kelvin cryogen-free EPR system. J. Magn. Reson., 2017. 282(Supplement C): p. 83-88.

We present an EPR instrument built for operation at Q band below 1K. Our cryogen-free Dewar integrates with a commercial electro-magnet and bridge. A description of the cryogenic and RF systems is given, along with the adaptations to the standard EPR experiment for operation at sub-Kelvin temperatures. As a first experiment, the EPR spectra of powdered Cr12O9(OH)3(O2CCMe3)15 were measured. The sub-Kelvin EPR spectra agree well with predictions, and the performance of the sub-Kelvin system at 5K is compared to that of a commercial spectrometer.

Tuesday, December 5, 2017

[NMR] HYP18 meeting, Southampton Sep 2-5, 2018 #DNPNMR

This is advance notice of an international meeting on hyperpolarization, HYP18, which will be held in Southampton, UK on Sep 2-5, 2018

The program will cover a wide range of hyperpolarization techniques and their applications, including DNP in both liquids and solids, parahydrogen-based techniques, optical pumping, quantum rotor polarization, and other methods. We hope that the meeting will promote comparison, discussion, and cross-fertilisation between the different techniques. 

Confirmed speakers include:

Stephan Appelt, Aachen, Germany
Peter Blümler, Mainz, Germany
Kevin Brindle, Cambridge, UK
Arnaud Comment, Cambridge, UK
Bob Griffin, MIT, USA
Meghan Halse, York, UK
Sami Jannin, Lyon, France
Fedor Jelezko, Ulm, Germany
John Kurhanewicz, San Francisco, USA
Mathilde Lerche, Copenhagen, Denmark
Anne Lesage, Lyon, France
Gaël de Paëpe, Grenoble, France
Marek Pruski, Iowa, USA
Leif Schröder, Berlin, Germany
Thomas Theis, North Carolina, USA

Registration will open in january. 
So bookmark the link:
and pencil the dates in your diaries!

Malcolm Levitt and Giuseppe Pileio

Hyperpolarized Magnetic Resonance
Southampton UK, Sep 2-5 2018
Prof Malcolm Levitt
School of Chemistry
Room 27:2026
University of Southampton
Southampton SO17 1BJ

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Monday, December 4, 2017

Photo-induced radical polarization and liquid-state dynamic nuclear polarization with fullerene nitroxide derivatives

DNP without microwave radiation? A very interesting approach.

Liu, G., et al., Photo-induced radical polarization and liquid-state dynamic nuclear polarization with fullerene nitroxide derivatives. Phys. Chem. Chem. Phys., 2017.

We report on radical polarization and optically-driven liquid DNP with nitroxide radicals functionalized by photoexcitable fullerene derivatives. Pulse laser excitation of the fullerene moiety leads to a transient nitroxide radical polarization that is one order of magnitude larger than at Boltzmann equilibrium. Life time of radical polarization increases with size of the fullerene derivative and correlates with the electronic spin lattice relaxation time T1e. Overhauser NMR signal enhancements of toluene solvent protons were observed under steady-state illumination, which replaced microwave irradiation.

Wednesday, November 29, 2017

Dynamic nuclear polarization for sensitivity enhancement in modern solid-state NMR #DNPNMR

Lilly Thankamony, A.S., et al., Dynamic nuclear polarization for sensitivity enhancement in modern solid-state NMR. Prog Nucl Magn Reson Spectrosc, 2017. 102-103(Supplement C): p. 120-195.

The field of dynamic nuclear polarization has undergone tremendous developments and diversification since its inception more than 6 decades ago. In this review we provide an in-depth overview of the relevant topics involved in DNP-enhanced MAS NMR spectroscopy. This includes the theoretical description of DNP mechanisms as well as of the polarization transfer pathways that can lead to a uniform or selective spreading of polarization between nuclear spins. Furthermore, we cover historical and state-of-the art aspects of dedicated instrumentation, polarizing agents, and optimization techniques for efficient MAS DNP. Finally, we present an extensive overview on applications in the fields of structural biology and materials science, which underlines that MAS DNP has moved far beyond the proof-of-concept stage and has become an important tool for research in these fields.

[NMR] Assistant Professor in Experimental Magnetic Resonance at University of Florida / National High Magnetic…

From the Ampere Magnetic Resonance List

As part of a major faculty hiring initiative, the Department of Chemistry at the University of Florida ( ) seeks a full-time, nine-month, tenure-track appointment at the level of ASSISTANT PROFESSOR, in the general area of magnetic resonance, broadly defined, to begin August 16, 2018. The successful applicant will join over 40 Faculty in the Department, which is home to the Quantum Theory Project and the Butler Polymer Research Center. The Department has recently opened the Joseph Hernandez Hall, a state-of-the-art teaching and research facility. Numerous opportunities exist for collaboration across the UF campus and the National High Magnetic Field Laboratory (NHMFL; ) and the Advanced Magnetic Resonance Imaging and Spectroscopy (AMRIS) Facility. The new faculty member will be expected to develop a successful research program that utilizes or develops magnetic resonance methodology, preferably with applications at high magnetic fields. UF and the Department of Chemistry are committed to increasing faculty diversity and candidates from under-represented groups are particularly encouraged to apply. The university and greater Gainesville community enjoy a diversity of cultural events, restaurants, year-round outdoor recreational activity, and social opportunities.

Applications must be submitted through Careers at UF at (search job 505531) and include: a cover letter, curriculum vitae, description of future research plans and teaching philosophy (3 pages maximum combined), and contact information for at least three references. After initial review, letters of recommendation will be requested for short listed applicants. Inquiries can be addressed to the Chair of the search committee (Professor Gail Fanucci, Department of Chemistry, University of Florida, P.O. Box 117200, Gainesville, FL 32611-7200. Review of applications will begin December 1, 2017, and continue until the position is filled. The University of Florida is an equal opportunity institution. If an accommodation due to a disability is needed to apply for this position, please call (352) 392-2477 or the Florida Relay System at (800) 955-8771 (TDD). The selection process will be conducted under the provisions of Florida's "Government in the Sunshine" and Public Records laws.

Joanna R. Long, PhD
Associate Professor of Biochemistry & Molecular Biology
Director, Advanced Magnetic Resonance Imaging & Spectroscopy Facility
Assoc. Director, National High Magnetic Field Laboratory

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[NMR] Two PhD positions at Technical University of Munich in hyperpolarized and diffusion MRI

Two PhD positions (TV-L E13, 75 %) at Technical University of Munich in hyperpolarized and diffusion MRI 

Job Description

The Technical University of Munich (TUM) is seeking applications from highly motivated candidates for two PhD positions in magnetic resonance imaging. The PhD positions are embedded within the Emmy Noether Junior Research Group “Combined biochemical and biophysical imaging biomarkers for characterization of tumor metabolism and response to therapy” led by Dr. Franz Schilling and part of the DFG-funded Collaborative Research Center (SFB 824, entitled “Imaging for Selection, Monitoring and Individualization of Cancer Therapies”.

The successful candidates will develop novel non-invasive magnetic resonance (MR) imaging biomarkers of unprecedented sensitivity for the characterization of tumor metabolism and response to therapy. They will focus on previously unexplored pH-sensitive hyperpolarized molecules and advanced diffusion MRI techniques that provide novel information currently not accessible with existing methods. Imaging biomarkers enable a comprehensive characterization of tissue providing functional, physiological, metabolic, cellular and molecular information beyond anatomical structures. For cancer patients, specific non-invasive imaging strategies for early-stage detection, tumor phenotyping and evaluation of response to therapy are not available at a satisfactory level, creating a pressing need for these advanced imaging technologies.

The preclinical imaging core located at the Department of Nuclear Medicine ( and the Center for Translational Cancer Research (TranslaTUM, provides state-of-the-art imaging instrumentation and consists of a group of scientists working on applications and specific improvements of multimodal imaging. 


Recent research articles from our group on these topics are

  • Düwel et al. "Imaging of pH in vivo using hyperpolarized 13C-labeled zymonic acid." Nature Communications (2017), 8:15126. 

  • Schilling et al. "MRI measurements of reporter-mediated increases in transmembrane water exchange enable detection of a gene reporter." Nature Biotechnology (2017) 35(1): 75-80. 


We invite applications from candidates having a M.Sc. or equivalent degree in physics, chemistry, bioengineering, or other related subjects. Previous experience in biomedical imaging is beneficial. Team spirit, capability of independent self-motivated work, as well as very good English and communication skills are required. Good computer skills and proficiency in at least one programming language (e.g. MATLAB) are required.

Our offer

The doctoral candidates will be employed by TUM (75 % TV-L E13) for a total duration of three years. Successful applicants will be enrolled within the TUM Graduate School receiving a structured doctoral training (

Application details

Applications should include a curriculum vitae, certificates and transcripts of academic degrees, a letter of motivation detailing the applicant’s research interests, and contact information for at least 2 references. Please send your application within one PDF-document to but no later than January 31st 2018.

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Monday, November 27, 2017

Improved strategies for DNP-enhanced 2D 1H-X heteronuclear correlation spectroscopy of surfaces #DNPNMR

Kobayashi, T., et al., Improved strategies for DNP-enhanced 2D 1H-X heteronuclear correlation spectroscopy of surfaces. Solid State Nucl Magn Reson, 2017. 87(Supplement C): p. 38-44.

We demonstrate that dynamic nuclear polarization (DNP)-enhanced 1H-X heteronuclear correlation (HETCOR) measurements of hydrogen-rich surface species are better accomplished by using proton-free solvents. This approach notably prevents HETCOR spectra from being obfuscated by the solvent-derived signals otherwise present in DNP measurements. Additionally, in the hydrogen-rich materials studied here, which included functionalized mesoporous silica nanoparticles and metal organic frameworks, the use of proton-free solvents afforded higher sensitivity gains than the commonly used solvents containing protons. We also explored the possibility of using a solvent-free sample formulation and the feasibility of indirect detection in DNP-enhanced HETCOR experiments.

[NMR] Postdoc in Fast MAS Methods, ETH Zurich

Postdoctoral Position in NMR Methods developement in the solid-state NMR group of Prof. Beat Meier at ETH Zürich

Our research is centred around solid-state NMR structure determination of biomolecules (fibrils, membrane proteins, protein-DNA complexes). Increasing the presently accessible MAS frequencies (150 kHz) to 200-250 kHz will improve dramatically the spectral quality and will, when successful, lead to a greatly improved resolution in the solid-state NMR spectra of large biological systems, e.g. amyloid fibrils, membrane proteins, virus capsids and proteins assemblies. However, new pulse sequencies will be needed for faster MAS.
The project will focus on the development of novel pulse sequences for assignment and structure determination under fast MAS NMR spectroscopy. The theoretical and numerical spin-dynamics simulation work will be closely linked to experimental verification on model proteins. The experimental work can be started with the equipment presently available in the lab at 110-150 kHz MAS. Spectrometers at 500, 600, 850 (2x) and, in the future 1100 MHz are available. See also

Prerequisites: Ph.D. in Chemistry, Physics, Biology, Interdisciplinary Sciences, or related area, experience in solid-state NMR and NMR methodological development. Motivation to work in a multidisciplinary team.

Applications with motivation letter, CV, publication list, and contact information for 2 references should be sent directly to Prof. Beat Meier ( Applications will be accepted until Dec 20.

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Friday, November 24, 2017

Dissolution DNP using trityl radicals at 7 T field #DNPNMR

Jahnig, F., et al., Dissolution DNP using trityl radicals at 7 T field. Phys. Chem. Chem. Phys., 2017. 19(29): p. 19196-19204.

Dissolution DNP has become an important method to generate highly polarized substrates such as pyruvic acid for in vivo imaging and localized spectroscopy. In a quest to further increase the polarization levels, which is important for in vivo MRI employing 13C detection, we describe the design and implementation of a new DNP polarizer that is suitable for dissolution operation at 7 T static magnetic field and a temperature of 1.4 K. We describe all important sample preparation steps and experimental details necessary to optimize trityl based samples for use in our polarizer at this higher field. In [1-13C]-pyruvic acid polarization levels of about 56% are achieved, compared to typical polarization levels of about 35-45% at a standard field of 3.4 T. At the same time, the polarization build-up time increases significantly from about 670 s at 3.4 T to around 1300-1900 s at 7 T, depending on the trityl derivate used. We also investigate the effect of adding trace amounts of Gd3+ to the samples. While one trityl compound does not exhibit any benefit, the other profits significantly, boosting achievable polarization by 6%.

Wednesday, November 22, 2017

Quantifying reaction kinetics of the non-enzymatic decarboxylation of pyruvate and production of peroxymonocarbonate with hyperpolarized 13C-NMR

Drachman, N., et al., Quantifying reaction kinetics of the non-enzymatic decarboxylation of pyruvate and production of peroxymonocarbonate with hyperpolarized 13C-NMR. Phys. Chem. Chem. Phys., 2017. 19(29): p. 19316-19325.

The transient nature of intermediate states in chemical reactions has made their detailed investigation difficult. In this study, we demonstrate the utility of hyperpolarized 13C-NMR to directly observe and quantify the kinetics of the intermediate compound in the non-enzymatic decarboxylation of pyruvate via H2O2 with time resolutions of <1 s. Reactants were sequentially added to a reaction vessel within a 9.4 T NMR magnet while continuously acquiring spectra with a low flip angle, producing the first direct observation at room temperature of the previously proposed reaction intermediate, 2-hydroperoxy-2-hydroxypropanoate. We also performed a series of NMR experiments to determine the identity of a previously unidentified peak, which was found to be peroxymonocarbonate, the product of the side reaction between HCO3-/CO2 and H2O2/OOH-. Using the information obtained from these experiments, we developed a kinetic model which fully describes the mechanism of reaction and can be fit to experimental data to simultaneously determine multiple kinetic rate constants over several orders of magnitude. We also discuss the application of this reaction to the production of hyperpolarized bicarbonate for pH imaging experiments. This study presents a template for the use of hyperpolarized 13C-NMR to study the kinetics and reaction mechanisms of innumerable organic reactions which involve polarizable substrates.

Monday, November 20, 2017

Transferred Overhauser DNP: A Fast, Efficient Approach for Room Temperature 13C ODNP at Moderately Low Fields and Natural Abundance #DNPNMR

Dey, A., A. Banerjee, and N. Chandrakumar, Transferred Overhauser DNP: A Fast, Efficient Approach for Room Temperature 13C ODNP at Moderately Low Fields and Natural Abundance. The Journal of Physical Chemistry B, 2017. 121(29): p. 7156-7162.

Overhauser dynamic nuclear polarization (ODNP) is investigated at a moderately low field (1.2 T) for natural abundance 13C NMR of small molecules in solution state at room temperature. It is shown that ODNP transferred from 1H to 13C by NMR coherence transfer is in general significantly more efficient than direct ODNP of 13C. Compared to direct 13C ODNP, we demonstrate over 4-fold higher 13C sensitivity (signal-to-noise ratio, SNR), achieved in one-eighth of the measurement time by transferred ODNP (t-ODNP). Compared to the 13C signal arising from Boltzmann equilibrium in a fixed measurement time, this is equivalent to about 1500-fold enhancement of 13C signal by t-ODNP, as against a direct 13C ODNP signal enhancement of about 45-fold, both at a moderate ESR saturation factor of about 0.25. This owes in part to the short polarization times characteristic of 1H. Typically, t-ODNP reflects the essentially uniform ODNP enhancements of all protons in a molecule. Although the purpose of this work is to establish the superiority of t-ODNP vis-a-vis direct 13C ODNP, a comparison is also made of the SNR in t-ODNP experiments with standard high resolution NMR as well. Finally, the potential of t-ODNP experiments for 2D heteronuclear correlation spectroscopy of small molecules is demonstrated in 2D 1H-13C HETCOR experiments at natural abundance, with decoupling in both dimensions.

Friday, November 17, 2017

High-resolution hyperpolarized in vivo metabolic 13C spectroscopy at low magnetic field (48.7mT) following murine tail-vein injection

Coffey, A.M., et al., High-resolution hyperpolarized in vivo metabolic 13C spectroscopy at low magnetic field (48.7mT) following murine tail-vein injection. J. Magn. Reson., 2017. 281(Supplement C): p. 246-252.

High-resolution 13C NMR spectroscopy of hyperpolarized succinate-1-13C-2,3-d2 is reported in vitro and in vivo using a clinical-scale, biplanar (80cm-gap) 48.7mT permanent magnet with a high homogeneity magnetic field. Non-localized 13C NMR spectra were recorded at 0.52MHz resonance frequency over the torso of a tumor-bearing mouse every 2s. Hyperpolarized 13C NMR signals with linewidths of ∼3Hz (corresponding to ∼6ppm) were recorded in vitro (2mL in a syringe) and in vivo (over a mouse torso). Comparison of the full width at half maximum (FWHM) for 13C NMR spectra acquired at 48.7mT and at 4.7T in a small-animal MRI scanner demonstrates a factor of ∼12 improvement for the 13C resonance linewidth attainable at 48.7mT compared to that at 4.7T in vitro. 13C hyperpolarized succinate-1-13C resonance linewidths in vivo are at least one order of magnitude narrower at 48.7mT compared to those observed in high-field (≥3T) studies employing HP contrast agents. The demonstrated high-resolution 13C in vivo spectroscopy could be useful for high-sensitivity spectroscopic studies involving monitoring HP agent uptake or detecting metabolism using HP contrast agents with sufficiently large 13C chemical shift differences.

Wednesday, November 15, 2017

Ramped-amplitude NOVEL #DNPNMR

Can, T.V., et al., Ramped-amplitude NOVEL. J. Chem. Phys., 2017. 146(15): p. 154204.

We present a pulsed dynamic nuclear polarization (DNP) study using a ramped-amplitude nuclear orientation via electron spin locking (RA-NOVEL) sequence that utilizes a fast arbitrary waveform generator (AWG) to modulate the microwave pulses together with samples doped with narrow-line radicals such as 1,3-bisdiphenylene-2-phenylallyl (BDPA), sulfonated-BDPA (SA-BDPA), and trityl- OX063. Similar to ramped-amplitude cross polarization in solid-state nuclear magnetic resonance, RA-NOVEL improves the DNP efficiency by a factor of up to 1.6 compared to constant-amplitude NOVEL (CA-NOVEL) but requires a longer mixing time. For example, at mix = 8 s, the DNP efficiency reaches a plateau at a ramp amplitude of 20 MHz for both SA-BDPA and trityl-OX063, regardless of the ramp profile (linear vs. tangent). At shorter mixing times (mix = 0.8 s), we found that the tangent ramp is superior to its linear counterpart and in both cases there exists an optimum ramp size and therefore ramp rate. Our results suggest that RA-NOVEL should be used instead of CA-NOVEL as long as the electronic spin lattice relaxation T1e is sufficiently long and/or the duty cycle of the microwave amplifier is not exceeded. To the best of our knowledge, this is the first example of a time domain DNP experiment that utilizes modulated microwave pulses. Our results also suggest that a precise modulation of the microwave pulses can play an important role in optimizing the efficiency of pulsed DNP experiments and an AWG is an elegant instrumental solution for this purpose.

Monday, November 13, 2017

Anisotropic longitudinal electronic relaxation affects DNP at cryogenic temperatures #DNPNMR

Anisotropic relaxation effects are well know and understood in EPR spectroscopy and have long served as measures to understand the motion (libration) of paramagnetic co-factors (quinones, nitroxide radicals etc.) in biological system. In this study the authors investigate the effect of anisotropic relaxation effects in DNP experiments.

To find more about anisotropic relaxation effects studied by EPR take a look at the work by Sergei Dzuba or the Eatons:

Weber, E.M.M., et al., Anisotropic longitudinal electronic relaxation affects DNP at cryogenic temperatures. Phys. Chem. Chem. Phys., 2017. 19(24): p. 16087-16094.

We report the observation of anisotropic longitudinal electronic relaxation in nitroxide radicals under typical dynamic nuclear polarization conditions. This anisotropy affects the efficiency of dynamic nuclear polarization at cryogenic temperatures of 4 K and high magnetic fields of 6.7 T. Under our experimental conditions, the electron paramagnetic resonance spectrum of nitroxides such as TEMPOL (4-hydroxy-2,2,6,6-tetramethylpiperidin-1-oxyl) is only partly averaged by electronic spectral diffusion, so that the relaxation times T1e([small omega]) vary across the spectrum. We demonstrate how the anisotropy of T1e([small omega]) can be taken into account in simple DNP models.

Friday, November 10, 2017

Natural Abundance 17 O DNP NMR Provides Precise O-H Distances and Insights into the Bronsted Acidity of Heterogeneous Catalysts #DNPNMR

Perras, F.A., et al., Natural Abundance 17 O DNP NMR Provides Precise O-H Distances and Insights into the Bronsted Acidity of Heterogeneous Catalysts. Angew Chem Int Ed Engl, 2017. 56(31): p. 9165-9169.

Heterogeneous Bronsted acid catalysts are tremendously important in industry, particularly in catalytic cracking processes. Here we show that these Bronsted acid sites can be directly observed at natural abundance by 17 O DNP surface-enhanced NMR spectroscopy (SENS). We additionally show that the O-H bond length in these catalysts can be measured with sub-picometer precision, to enable a direct structural gauge of the lability of protons in a given material, which is correlated with the pH of the zero point of charge of the material. Experiments performed on materials impregnated with pyridine also allow for the direct detection of intermolecular hydrogen bonding interactions through the lengthening of O-H bonds.

Research Faculty I, 12 Month Salaried (NHMFL) #DNPNMR

Research Faculty I, 12 Month Salaried (NHMFL)

For more information follow this link: Faculty Position

Research Faculty I, 12 Month Salaried (NHMFL)

Job ID

Tallahassee, FL

Full/Part Time


Apply On Or Before

National High Magnetic Field Laboratory (NHMFL)

This position will be part of a major initiative involving Dynamic Nuclear Polarization (DNP) including magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) spectroscopy. Position will be focused primarily on, but not limited to the operation of the MAS-DNP NMR spectrometer. The research faculty is expected to develop independent and collaborative research in chemical, biological, and material applications of DNP as well as DNP instrumentation and technology. They will work within a team of faculty and engineers through the NMR, EMR and AMRIS programs and in collaboration with users of the NHMFL facilities. A Bruker 600MHz DNP system equipping a 600MHz field-sweepable wide-bore magnet had been installed and is fully operational.

Ph.D. in Chemistry, Physics, Biology, or a related discipline. Experience in DNP and NMR (or EPR).

Expert knowledge in both experimental and theoretical fields in NMR spectroscopy and DNP.
Knowledge of Linux-based computer systems and networks, as it is the operating system of the spectrometer and requires collaborative research with users in various areas locally and remotely.
Computer simulation skills, which are indispensable in interpreting the spectra at the DNP and NMR domains.

Electron paramagentic resonance (EPR) spectroscopy.

Contact Info
For additional information, please contact Bettina Roberson at

Pay Plan
This is a Faculty position.

Criminal Background Check
This position requires successful completion of a criminal history background check.

How To Apply
If qualified and interested in a specific job opening as advertised, apply to Florida State University at If you are a current FSU employee, apply via myFSU > Self Service.

Applicants are required to complete the online application with all applicable information. Applications must include all work history up to ten years, and education details even if attaching a resume.

Equal Employment Opportunity
An Equal Opportunity/Access/Affirmative Action/Pro Disabled & Veteran Employer.

FSU's Equal Opportunity Statement can be viewed at:

Wednesday, November 8, 2017

In Silico Design of DNP Polarizing Agents: Can Current Dinitroxides Be Improved? #DNPNMR

Perras, F.A., A. Sadow, and M. Pruski, In Silico Design of DNP Polarizing Agents: Can Current Dinitroxides Be Improved? ChemPhysChem, 2017. 18(16): p. 2279-2287.

Numerical calculations of enhancement factors offered by dynamic nuclear polarization in solids under magic angle spinning (DNP-MAS) were performed to determine the optimal EPR parameters for a dinitroxide polarizing agent. We found that the DNP performance of a biradical is more tolerant to the relative orientation of the two nitroxide moieties than previously thought. Generally, any condition in which the gyy tensor components of both radicals are perpendicular to one another is expected to have near-optimal DNP performance. Our results highlight the important role of the exchange coupling, which can lessen the sensitivity of DNP performance to the inter-radical distance, but also lead to lower enhancements when the number of atoms in the linker becomes less than three. Lastly, the calculations showed that the electron T1e value should be near 500 mus to yield optimal performance. Importantly, the newest polarizing agents already feature all of the qualities of the optimal polarizing agent, leaving little room for further improvement. Further research into DNP polarizing agents should then target non-nitroxide radicals, as well as improvements in sample formulations to advance high-temperature DNP and limit quenching and reactivity.

Tuesday, November 7, 2017

[NMR] postdoctoral position in solid-state NMR of proteins


We have an opening for a postdoc to join our group at University of Massachusetts Amherst, to use solid-state NMR and other biophysical methods to study the structure and dynamics of bacterial chemotaxis receptor protein complexes. This NIH-funded project combines biochemical methods to assemble and characterize native-like functional complexes of these proteins in defined signaling states, with a variety of biophysical methods including solid-state NMR and hydrogen exchange mass spectrometry to determine what changes are involved in signal propagation. See for example our recent publications:

We are especially interested in individuals with 
- enthusiastic interest in mechanistic studies of membrane proteins and protein complexes
- experience with protein expression and purification
- experience with solid-state NMR of proteins

Our lab is part of an interactive community of research groups working with a suite of instruments recently purchased by the new UMass Institute for Applied Life Sciences in the NMR Facility, Biophysical Characterization Facility, and other Core Facilities. UMass Amherst is located along with 4 other colleges in the Pioneer Valley of western Massachusetts, a great place to live and work, and centrally located about 3 hours from New York and 2 hours from Boston.

To apply, candidates should send the following to
- A cover letter that describes your relevant experience, research interests, and career goals.
- CV including the names and contact information of 2-3 references

Lynmarie K Thompson, PhD
Department of Chemistry, 122 LGRT
University of Massachusetts Amherst
710 North Pleasant St.
Amherst, MA 01003-9336

Office LGRT 864: 413-545-0827
Lab LGRT 820: 413-545-4983

Director, Chemistry Biology Interface Training Program

Molecular and Cellular Biology:
Institute for Applied Life Sciences:

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NMR web database:

Monday, November 6, 2017

13C Dynamic Nuclear Polarization Using Derivatives of TEMPO Free Radical #DNPNMR

Niedbalski, P., et al., 13C Dynamic Nuclear Polarization Using Derivatives of TEMPO Free Radical. Appl. Magn. Reson., 2017. 48(9): p. 933-942.

The nitroxide-based 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) free radical is widely used in 13C dynamic nuclear polarization (DNP) due to its relatively low cost, commercial availability, and effectiveness as polarizing agent. While a large number of TEMPO derivatives are available commercially, so far, only few have been tested for use in 13C DNP. In this study, we have tested and evaluated the 13C hyperpolarization efficiency of eight derivatives of TEMPO free radical with different side arms in the 4-position. In general, these TEMPO derivatives were found to have slight variations in efficiency as polarizing agents for DNP of 3 M [1-13C] acetate in 1:1 v/v ethanol:water at 3.35 T and 1.2 K. X-band electron paramagnetic resonance (EPR) spectroscopy revealed no significant differences in the spectral features among these TEMPO derivatives. 2H enrichment of the ethanol:water glassing matrix resulted in further improvement of the solid-state 13C DNP signals by factor of 2 to 2.5-fold with respect to the 13C DNP signal of non-deuterated DNP samples. These results suggest an interaction between the nuclear Zeeman reservoirs and the electron dipolar system via the thermal mixing mechanism.

Friday, November 3, 2017

[NMR] Application deadline reminder: 2018 Winter School on Biomolecular Solid-State NMR: Jan 7-12 in Stowe,…

This is just a friendly reminder that the application deadline for the SSNMR winter school is approaching at the end of this week (please see the original announcement below for details of the winter school and how to apply).


The 5th U.S.-Canada Winter School on Biomolecular Solid-State NMR
Stowe, Vermont, USA
January 7-12, 2018

Organizers: Tatyana Polenova (U. Delaware), Christopher Jaroniec (Ohio State U.), Mei Hong (MIT) and Bob Griffin (MIT)

Dear Colleagues,

We invite you to encourage your students, postdocs, and senior associates to attend the 5th Winter School on Biomolecular Solid-State NMR, which will be held on January 7-12, 2018, in Stowe, Vermont. Similar to the previous four highly successful Winter Schools, this pedagogical meeting is aimed at students and postdocs in solid-state NMR as well as more senior scientists in related fields who are interested in entering this vibrant field. Our goals are to provide a focused week of teaching of the core concepts and practices in the increasingly multifaceted and complex field of biological solid-state NMR spectroscopy, and to encourage information sharing among different laboratories. Topics to be covered in the 5th Winter School include:

  • Basics of solid-state NMR: orientation-dependent NMR frequencies, MAS, tensors and rotations, density operator and its time evolution, decoupling and recoupling techniques, and average Hamiltonian theory
  • Multidimensional correlation spectroscopy, non-uniform sampling, techniques for resonance assignment and measurement of structural restraints in biomolecules 
  • Paramagnetic solid-state NMR techniques
  • Techniques for enhancing sensitivity of solid-state NMR: dynamic nuclear polarization and 1H detection
  • Solid-state NMR techniques for measuring molecular motion
  • Solid-state NMR techniques for structural studies of oriented membrane proteins
  • Protein structure calculations in XPLOR-NIH
  • Beyond spin 1/2: NMR of quadrupolar nuclei 
  • Basics of NMR probe design 
In addition to lectures, problem sets and their discussion sessions will be given at the meeting.

Speakers: The following have agreed to serve as lecturers:

Tim Cross (Florida State)
Philip Grandinetti (Ohio State)
Bob Griffin (MIT)
Mei Hong (MIT)
Christopher Jaroniec (Ohio State)
Francesca Marassi (Burnham)
Ann McDermott (Columbia)
Stanley Opella (UC San Diego)
Guido Pintacuda (ENS Lyon)
Tatyana Polenova (Delaware)
Bernd Reif (Tech Univ Munich)
Charles Schwieters (NIH)
Robert Tycko (NIH)
Kurt Zilm (Yale)

Venue and transportation: The meeting will be held at the beautiful and historical Trapp Family Lodge in Stowe, Vermont. Stowe is accessible from airports in Burlington, VT, Manchester, NH, and Boston, MA. A block of rooms has been reserved at the lodge. We anticipate space for ~70 attendees.

Cost: Room and board will be free for attendees. The registration fee is $500 for academic attendees and $750 for industrial attendees. 

Application: Interested students and postdocs should send the following application materials as a single PDF file to: The application materials include: (1) a CV, (2) publication list, and (3) a 1-page description of your current research and your statement of interest in attending the Winter School. Please indicate your gender in the CV for the purpose of hotel room assignment. Please name this application file as AdvisorLastName_YourLastName_WS2018app.pdf. For example “McDermott_ Smith_WS2018app.pdf”.

Application deadline: Friday, November 3, 2017. Given the limited number of available spaces, it may not be possible to accommodate applications received after this date. 

Please distribute this announcement to members of your research group as well as to colleagues who may be interested in attending or sending their group members.

With kind regards,
Tatyana, Chris, Mei & Bob

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NMR web database:

The Atomic-Level Structure of Cementitious Calcium Silicate Hydrate

Kumar, A., et al., The Atomic-Level Structure of Cementitious Calcium Silicate Hydrate. The Journal of Physical Chemistry C, 2017. 121(32): p. 17188-17196.

Efforts to tune the bulk physical properties of concrete are hindered by a lack of knowledge related to the atomic-level structure and growth of calcium silicate hydrate phases, which form about 50–60% by volume of cement paste. Here we describe the first synthesis of compositionally uniform calcium silicate hydrate phases with Ca:Si ratios tunable between 1.0 and 2.0. The calcium silicate hydrate synthesized here does not contain a secondary Ca(OH)2 phase, even in samples with Ca:Si ratios above 1.6, which is unprecedented for synthetic calcium silicate hydrate systems. We then solve the atomic-level three-dimensional structure of these materials using dynamic nuclear polarization enhanced 1H and 29Si nuclear magnetic resonance experiments in combination with atomistic simulations and density functional theory chemical shift calculations. We discover that bridging interlayer calcium ions are the defining structural characteristic of single-phase cementitious calcium silicate hydrate, inducing the strong hydrogen bonding that is responsible for stabilizing the structure at high Ca:Si ratios.

Wednesday, November 1, 2017

Modeling of Polarization Transfer Kinetics in Protein Hydration Using Hyperpolarized Water

Kim, J., M. Liu, and C. Hilty, Modeling of Polarization Transfer Kinetics in Protein Hydration Using Hyperpolarized Water. The Journal of Physical Chemistry B, 2017. 121(27): p. 6492-6498.

Water–protein interactions play a central role in protein structure, dynamics, and function. These interactions, traditionally, have been studied using nuclear magnetic resonance (NMR) by measuring chemical exchange and nuclear Overhauser effect (NOE). Polarization transferred from hyperpolarized water can result in substantial transient signal enhancements of protein resonances due to these processes. Here, we use dissolution dynamic nuclear polarization and flow-NMR for measuring the pH dependence of transferred signals to the protein trypsin. A maximum enhancement of 20 is visible in the amide proton region of the spectrum at pH 6.0, and of 47 at pH 7.5. The aliphatic region is enhanced up to 2.3 times at pH 6.0 and up to 2.5 times at pH 7.5. The time dependence of these observed signals can be modeled quantitatively using rate equations incorporating chemical exchange to amide sites and, optionally, intramolecular NOE to aliphatic protons. On the basis of these two- and three-site models, average exchange (kex) and cross-relaxation rates (σ) obtained were kex = 12 s–1, σ = −0.33 s–1 for pH 7.5 and kex = 1.8 s–1, σ = −0.72 s–1 for pH 6.0 at a temperature of 304 K. These values were validated using conventional EXSY and NOESY measurements. In general, a rapid measurement of exchange and cross-relaxation rates may be of interest for the study of structural changes of the protein occurring on the same time scale. Besides protein–water interactions, interactions with cosolvent or solutes can further be investigated using the same methods.

Monday, October 30, 2017

Hyperpolarized 133Cs is a sensitive probe for real-time monitoring of biophysical environments

Karlsson, M., J.H. Ardenkjaer-Larsen, and M.H. Lerche, Hyperpolarized 133Cs is a sensitive probe for real-time monitoring of biophysical environments. Chemical Communications, 2017. 53(49): p. 6625-6628.

133Cs NMR is a valuable tool for non-invasive analysis of biological systems, where chemical shift and relaxation properties report on changes in the physical environment. Hyperpolarization can increase the liquid-state 133Cs NMR signal by several orders of magnitude and allow real-time monitoring of physical changes in cell based systems.

Friday, October 27, 2017

A novel THz-band double-beam gyrotron for high-field DNP-NMR spectroscopy

Idehara, T., et al., A novel THz-band double-beam gyrotron for high-field DNP-NMR spectroscopy. Review of Scientific Instruments, 2017. 88(9): p. 094708.

We present the first experimental results of the study on a novel second harmonic THz-band doublebeam gyrotron. The tube has demonstrated a stable single-mode operation with output parameters that are appropriate for the next-generation 1.2 GHz dynamic nuclear polarization-nuclear magnetic resonance spectroscopy. Besides the design mode (TE8,5), a series of other fundamental and second harmonic modes have been excited. This makes the new gyrotron a versatile radiation source, which can be used also in other applications of the high-power science and technologies.

Wednesday, October 25, 2017

Dynamic Nuclear Polarization of Long-Lived Nuclear Spin States in Methyl Groups

Dumez, J.-N., et al., Dynamic Nuclear Polarization of Long-Lived Nuclear Spin States in Methyl Groups. The Journal of Physical Chemistry Letters, 2017. 8(15): p. 3549-3555.

We have induced hyperpolarized long-lived states in compounds containing 13C-bearing methyl groups by dynamic nuclear polarization (DNP) at cryogenic temperatures, followed by dissolution with a warm solvent. The hyperpolarized methyl long-lived states give rise to enhanced antiphase 13C NMR signals in solution, which often persist for times much longer than the 13C and 1H spin–lattice relaxation times under the same conditions. The DNP-induced effects are similar to quantum-rotor-induced polarization (QRIP) but are observed in a wider range of compounds because they do not depend critically on the height of the rotational barrier. We interpret our observations with a model in which nuclear Zeeman and methyl tunnelling reservoirs adopt an approximately uniform temperature, under DNP conditions. The generation of hyperpolarized NMR signals that persist for relatively long times in a range of methyl-bearing substances may be important for applications such as investigations of metabolism, enzymatic reactions, protein–ligand binding, drug screening, and molecular imaging.

Monday, October 23, 2017

PhD scholarship in Metabolomics using Dissolution DNP-NMR

Detailed information can be found here: PhD Sholarship in dDNP

A PhD scholarship is available in the Centre for Hyperpolarization in Magnetic Resonance (HYPERMAG) at DTU Elektro, starting at the beginning of 2018. 

HYPERMAG is a Centre of Excellence founded by the Danish National Research Foundation. We conduct research in the field of biomedical engineering with the aim of conducting real time functional imaging by tracking metabolic processes with isotope labelled tracers. 

The centre specializes in a technology, hyperpolarization with dissolution dynamic nuclear polarization (dDNP), that produce signal enhancement on Nuclear Magnetic Resonance (NMR) by many orders of magnitude. This large signal increase allows direct detection of metabolism in living objects from cell to man. In the Biology group, in particularly, we focus on developing new applications that exploit signal-enhanced tracers in the observation of transient states in metabolic networks. 

The subject of the PhD project is stable isotope resolved metabolomics within the framework of dDNP NMR. The aim is to establish and execute data acquisition, analysis and interpretation strategies for quantitative dDNP NMR analysis of metabolites in cellular systems. Using the developed and demonstrated tools human tissue samples will be analysed with dDNP NMR and evaluated in the context of metabolomics research.

Responsibilities and tasks 

The PhD candidate will be working with interdisciplinary experimental research rooted in biophysics. 

The project will include: 

  • Establishment and validation of NMR acquisition strategy and data analysis methods 
  • Development of data interpretation methods for quantitative dissolution DNP NMR 
  • Demonstration of developed tools on metabolite extract data from pathogen-host bio-systems 
  • Ex vivo study of stable isotope resolved metabolism analysis using tissue samples. 

We seek an enthusiastic candidate with background in biotechnology, biophysics or equivalent to carry out this interdisciplinary project. Knowledge within dissolution DNP and NMR is preferred. Good communication skills in English, both written and spoken, are required. 


Candidates should hold a MSc in engineering or a similar degree with an academic level equivalent to the MSc in engineering. 

Approval and Enrolment

The scholarship for the PhD degree are subject to academic approval, and the candidates will be enrolled in one of the general degree programmes of DTU. For information about the general requirements for enrolment and the general planning of the scholarship studies, please see the DTU PhD Guide:


The assessment of the applicants will be made by Senior Scientist Mathilde Hauge Lerche and Associate Professor Pernille Rose Jensen. Final assessment will be on the basis of an interview. 

You are more than welcome to contact us by email:

We offer

DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and an academic freedom tempered by responsibility. 

Salary and appointment terms

The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed with the relevant union. The period of employment is 3 years. 

You can read more about career paths at DTU here:

Further information 

Further information may be obtained from Senior Scientist Mathilde Hauge Lerche, tel.: +45 5362 4555. 

You can read more about Center for Hyperpolarization in Magnetic Resonance on


Please submit your online application no later than 5 November 2017 (Local time). Applications must be submitted as one pdf file containing all materials to be given consideration. To apply, please open the link "Apply online", fill in the online application form, and attach all your materials in English in one pdf file. 

The file must include: 

Candidates may apply prior to obtaining their MSc, but cannot begin before having received it. 

All qualified candidates irrespective of age, gender, race, disability, religion or ethnic background are encouraged to apply.

Direct Hyperpolarization of Nitrogen-15 in Aqueous Media with Parahydrogen in Reversible Exchange

Colell, J.F.P., et al., Direct Hyperpolarization of Nitrogen-15 in Aqueous Media with Parahydrogen in Reversible Exchange. J. Am. Chem. Soc., 2017. 139(23): p. 7761-7767.

Signal amplification by reversible exchange (SABRE) is an inexpensive, fast, and even continuous hyperpolarization technique that uses para-hydrogen as hyperpolarization source. However, current SABRE faces a number of stumbling blocks for translation to biochemical and clinical settings. Difficulties include inefficient polarization in water, relatively short-lived 1H-polarization, and relatively limited substrate scope. Here we use a water-soluble polarization transfer catalyst to hyperpolarize nitrogen-15 in a variety of molecules with SABRE-SHEATH (SABRE in shield enables alignment transfer to heteronuclei). This strategy works in pure H2O or D2O solutions, on substrates that could not be hyperpolarized in traditional 1H-SABRE experiments, and we record 15N T1 relaxation times of up to 2 min.