MR - recent papers

An open-access WebApp for inverse Laplace transform analysis of time-domain nuclear magnetic resonance signals

2026-04-23T13:07:43+02:00

An open-access WebApp for inverse Laplace transform analysis of time-domain nuclear magnetic resonance signals
Tiago B. Moraes, Gustavo V. Von Atzingen, Larissa P. Mazzero, William S. Mendes, Marina B. Zacharias, and Marcelo C. B. Cardinali
Magn. Reson., 7, 39–51, https://doi.org/10.5194/mr-7-39-2026, 2026
We developed a free online tool that helps researchers and students analyze nuclear magnetic resonance signals and extract meaningful information about materials such as foods, plants, and soils. The platform simplifies complex data processing and removes the need for specialized software. Tests with simulated and real data show reliable results, making advanced analysis more accessible for science and education.

Accelerated 19F biomolecular magic-angle spinning NMR with paramagnetic dopants

2026-04-16T13:07:43+02:00

Accelerated 19F biomolecular magic-angle spinning NMR with paramagnetic dopants
Lea M. Becker, Giorgia Toscano, Anna Kapitonova, Rajkumar Singh, Undina Guillerm, Roman J. Lichtenecker, and Paul Schanda
Magn. Reson., 7, 29–37, https://doi.org/10.5194/mr-7-29-2026, 2026
Magic-angle-spinning nuclear magnetic resonance (NMR) is ideal for studying protein structure and dynamics. Introducing fluorine atoms offers advantages due to the NMR properties of 19F and the absence of natural fluorine. However, the slow spin polarisation recovery of 19F causes long recycle delays between scans. We demonstrate that adding paramagnetic co-solutes to solid protein samples largely accelerates these experiments, and we identify optimal conditions for this approach.

Optimally controlled NMR in electrochemistry: Larmor and nutation frequency selective spin excitation for locally selective NMR experiments

2026-04-02T13:07:43+02:00

Optimally controlled NMR in electrochemistry: Larmor and nutation frequency selective spin excitation for locally selective NMR experiments
Johannes F. Kochs, Armin J. Römer, Michael Schatz, Matthias Streun, Sven Jovanovic, Rüdiger-A. Eichel, Simone S. Köcher, and Josef Granwehr
Magn. Reson. Discuss., https://doi.org/10.5194/mr-2026-7,2026
Preprint under review for MR (discussion: final response, 2 comments)
We demonstrate the potential of designing magnetic resonance spectroscopy experiments for investigating electrochemically relevant setups. Up until now, such nuclear magnetic resonance measurements were heavily obstructed by the fact that conductive components interact with magnetic fields. In a new approach, we show that this interaction can be deliberately utilized to achieve a spatially selective measurement of electrochemical environments.

Bimodal Q-band probehead with improved signal-to-noise ratio in pulse electron paramagnetic resonance

2026-03-20T13:07:43+01:00

Bimodal Q-band probehead with improved signal-to-noise ratio in pulse electron paramagnetic resonance
Vasyl Denysenkov, Alexey Fedotov, Burkhard Endeward, and Thomas F. Prisner
Magn. Reson., 7, 21–28, https://doi.org/10.5194/mr-7-21-2026, 2026
The developed probe head, which is a combination of the bimodal resonator operating in transmission mode and the low-noise amplifier, led to at least a 2-fold improvement in the sensitivity of the electron paramagnetic resonance spectrometer independent of sample temperature. The probe head is compatible with commercial Bruker spectrometers without their modification.

The origin of mirror symmetry in high-resolution nuclear magnetic resonance spectra

2026-03-11T13:07:43+01:00

The origin of mirror symmetry in high-resolution nuclear magnetic resonance spectra
Dmitry A. Cheshkov and Dmitry O. Sinitsyn
Magn. Reson., 7, 15–20, https://doi.org/10.5194/mr-7-15-2026, 2026
This research reveals the hidden rules that connect the perfect mirror-image shape of a high-resolution nuclear magnetic resonance spectrum to the properties of a molecule's nuclear spin system. We found that this symmetry occurs only when specific, balanced conditions are met within the spin system. Testing these rules on various theoretical models confirmed their universal nature, providing a new framework for interpreting molecular symmetry from spectral patterns.

Excitation of Delocalized Long-Lived States in Aliphatic Protons at Low and High Magnetic Fields

2026-03-09T13:07:43+01:00

Excitation of Delocalized Long-Lived States in Aliphatic Protons at Low and High Magnetic Fields
Sebastiaan Van Dyck, Coline Wiame, Kirill F. Sheberstov, and Geoffrey Bodenhausen
Magn. Reson. Discuss., https://doi.org/10.5194/mr-2026-5,2026
Revised manuscript accepted for MR (discussion: closed, 3 comments)
It is shown that proton long-lived states can be observed on benchtop NMR spectrometers in molecules containing short aliphatic chains. The effects of strong coupling between methylene groups can be mitigated by optimizing the amplitude and duration of the excitation pulse.

An Order of Magnitude Signal-to-Noise Improvement of Magnetic Resonance Spectra using a Segmented-Overlap Fourier-Filtering and Averaging (SOFFA) Approach

2026-03-06T13:07:43+01:00

An Order of Magnitude Signal-to-Noise Improvement of Magnetic Resonance Spectra using a Segmented-Overlap Fourier-Filtering and Averaging (SOFFA) Approach
Jason W. Sidabras
Magn. Reson. Discuss., https://doi.org/10.5194/mr-2026-6,2026
Preprint under review for MR (discussion: final response, 5 comments)
To measure very weak magnetic resonance signals without new hardware, we changed how data are collected. Rather than one long sweep, we recorded many short, overlapping pieces, cleaned each piece, and then merged them. On standard instruments and equal measuring time, this increased usable signal compared with background by about five to ten times across three test samples, helping reveal details that long averaging can hide.

Scalable Modeling of Multi-spin Ensembles in SABRE Hyperpolarization: a Symmetry-based Framework for Zero and Ultralow Fields

2026-02-24T13:07:43+01:00

Scalable Modeling of Multi-spin Ensembles in SABRE Hyperpolarization: a Symmetry-based Framework for Zero and Ultralow Fields
Danil A. Markelov, Alexander V. Snadin, Alexey S. Kiryutin, Danila A. Barskiy, and Alexandra V. Yurkovskaya
Magn. Reson. Discuss., https://doi.org/10.5194/mr-2026-4,2026
Revised manuscript accepted for MR (discussion: closed, 4 comments)
We present a framework to simulate nuclear magnetic resonance (NMR) signal enhancement experiments using parahydrogen at ultralow magnetic fields. Our approach captures the full quantum evolution of the system while reducing computational complexity for multi-spin systems through symmetry-based dimensionality reduction. This enables efficient prediction of optimal polarization transfer fields and simulation of the resulting ultralow-field NMR spectra.

Dual Bilinear Rotations

2026-02-19T13:07:43+01:00

Dual Bilinear Rotations
Yannik T. Woordes and Burkhard Luy
Magn. Reson. Discuss., https://doi.org/10.5194/mr-2026-1,2026
Revised manuscript accepted for MR (discussion: closed, 4 comments)
Dual bilinear rotations are introduced, which lead to well-defined rotations for both heteronuclear spins I and S that depend on the presence or absence of a (large) coupling between them. It is therefore an extension of conventional bilinear rotations, which cause such a spin-system-dependent rotation only for the spin I. A general derivation of the approach is given and a quadruple J-resolved type experiment is introduced for demonstration.

Robust bilinear rotations II

2026-02-05T13:07:43+01:00

Robust bilinear rotations II
Yannik T. Woordes and Burkhard Luy
Magn. Reson., 7, 1–14, https://doi.org/10.5194/mr-7-1-2026, 2026
Bilinear rotations like BIRD, TANGO, BANGO, and BIG-BIRD are essential building blocks in modern nuclear magnetic resonance (NMR) spectroscopy that allow the rotation of an isolated spin without couplings (i.e., bilinear interactions) in one way, while rotating spins with a matched coupling in another way. Two ways for constructing particularly robust bilinear rotations (compensated for couplings, offsets, and B1 inhomogeneities, or COB/COB3) are provided and demonstrated in both theory and experiment.

Pulsed Electron Paramagnetic Resonance on two Cu(II)-Cage Compounds With Six, Respectively Eight Copper Ions

2025-12-31T13:07:43+01:00

Pulsed Electron Paramagnetic Resonance on two Cu(II)-Cage Compounds With Six, Respectively Eight Copper Ions
Leonardo Passerini, Eduard Bobylev, Felix J. de Zwart, Henrik Hintz, Adelheid Godt, Bas de Bruin, Joost Reek, and Martina Huber
Magn. Reson. Discuss., https://doi.org/10.5194/mr-2025-17,2025
Revised manuscript under review for MR (discussion: final response, 4 comments)
We describe electron paramagnetic resonance (EPR) based distance measurements between six, respectively eight copper(II)-ions that occupy octahedral or cubic positions in self-assembled nano-meter-sized spherical cages. These cages, which are reminiscent of soccer balls, are made up of inorganic ligands and Pd-ions. Their geometric shape is aesthetically pleasing, and to show that the double electron electron resonance technique works for more than two copper-ions is the novelty of this study.

Static-gradient NMR imaging for depth-resolved molecular diffusion in amorphous regions in semicrystalline poly(tetrafluoroethylene) film

2025-12-15T13:07:43+01:00

Static-gradient NMR imaging for depth-resolved molecular diffusion in amorphous regions in semicrystalline poly(tetrafluoroethylene) film
Natsuki Kawabata, Naoki Asakawa, and Teruo Kanki
Magn. Reson., 6, 317–329, https://doi.org/10.5194/mr-6-317-2025, 2025
We developed a new, low-cost nuclear magnetic resonance imaging method to visualize how molecules move inside a solid polymer film. By examining different depths of a polytetrafluoroethylene film, we discovered that molecular motion is strongly limited near the supporting surface but more active at the air side. This finding helps explain how local environments affect the flexibility of polymer materials.

Optimized shaped pulses for a 2D single-frequency technique for refocusing (SIFTER)

2025-12-02T13:07:43+01:00

Optimized shaped pulses for a 2D single-frequency technique for refocusing (SIFTER)
Paul A. S. Trenkler, Burkhard Endeward, Snorri T. Sigurdsson, and Thomas F. Prisner
Magn. Reson., 6, 281–315, https://doi.org/10.5194/mr-6-281-2025, 2025
Pulsed electron paramagnetic resonance can measure distances and orientation between two paramagnetic markers. If they are rigidly attached to a biomolecule, advanced insights into the structure and dynamics of the biomolecule follow. We used chirp pulses to perform real two-dimensional experiments with much shorter experimental time compared to experiments with monochromatic microwave pulses. We also present new pulse sequences and give a detailed protocol for setting up such experiments.

Long-lived states involving a manifold of fluorine-19 spins in fluorinated aliphatic chains

2025-11-24T13:07:43+01:00

Long-lived states involving a manifold of fluorine-19 spins in fluorinated aliphatic chains
Coline Wiame, Sebastiaan Van Dyck, Kirill Sheberstov, Aiky Razanahoera, and Geoffrey Bodenhausen
Magn. Reson., 6, 273–279, https://doi.org/10.5194/mr-6-273-2025, 2025
In achiral polyfluoroalkyl substances with two to three CF₂ groups, long-lived ¹⁹F spin states (TLLS) were measured and found to last about three times longer than T₁ in a static 11.6 T field. These lifetimes are sensitive to macromolecular binding, making them useful for screening fluorinated drugs.

γ effects identify preferentially populated rotamers of CH2F groups: side-chain conformations of fluorinated valine analogues in a protein

2025-11-17T13:07:44+01:00

γ effects identify preferentially populated rotamers of CH2F groups: side-chain conformations of fluorinated valine analogues in a protein
Elwy H. Abdelkader, Nicholas F. Chilton, Ansis Maleckis, and Gottfried Otting
Magn. Reson., 6, 257–272, https://doi.org/10.5194/mr-6-257-2025, 2025
The small protein GB1, where all valine residues were replaced by fluorinated analogues containing one or two CH2F groups, produces 19F NMR (nuclear magnetic resonance) spectra with exceptional resolution. We establish a convenient strategy for their assignment and analyse the rotameric states of the CH2F groups by virtue of three-bond coupling constants and a γ effect on 13C chemical shifts, which is underpinned by DFT (density functional theory) calculations. Transient fluorine–fluorine contacts are documented by through-space 19F–19F couplings.

Quantifying the carbon footprint of conference travel: the case of NMR meetings

2025-11-10T13:07:44+01:00

Quantifying the carbon footprint of conference travel: the case of NMR meetings
Lucky N. Kapoor, Natália Ružičková, Predrag Živadinović, Valentin Leitner, Maria Anna Sisak, Cecelia Mweka, Jeroen Dobbelaere, Georgios Katsaros, and Paul Schanda
Magn. Reson., 6, 243–256, https://doi.org/10.5194/mr-6-243-2025, 2025
By reviewing attendee lists of 10 MR (magnetic resonance) meetings over the last year, we estimate the climate footprint of conferences and explore possibilities to reduce it. This paper will facilitate discussions about possible actions the community may take.

A fast sample shuttle to couple high and low magnetic fields and applications in high-resolution relaxometry

2025-09-03T13:07:44+02:00

A fast sample shuttle to couple high and low magnetic fields and applications in high-resolution relaxometry
Jorge A. Villanueva-Garibay, Andreas Tilch, Ana Paula Aguilar Alva, Guillaume Bouvignies, Frank Engelke, Fabien Ferrage, Agnes Glémot, Ulric B. le Paige, Giulia Licciardi, Claudio Luchinat, Giacomo Parigi, Philippe Pelupessy, Enrico Ravera, Alessandro Ruda, Lucas Siemons, Olof Stenström, and Jean-Max Tyburn
Magn. Reson., 6, 229–241, https://doi.org/10.5194/mr-6-229-2025, 2025
Investigating NMR (nuclear magnetic resonance) phenomena at variable magnetic fields is useful and insightful for hyperpolarization and molecular dynamics in particular. To benefit from high-resolution at high magnetic fields, field-dependent investigations can be performed using a high-field NMR spectrometer, with a sample shuttle apparatus for field cycling. Here, we introduce a new design of a sample shuttle which is fast, reliable, and narrow. We show a series of applications involving small molecules and a protein in solution.

Can label or protein deuteration extend the phase relaxation time of Gd(III) spin labels?

2025-08-12T13:07:44+02:00

Can label or protein deuteration extend the phase relaxation time of Gd(III) spin labels?
Elena Edinach, Xing Zhang, Chao-Yu Cui, Yin Yang, George Mitrikas, Alexey Bogdanov, Xun-Cheng Su, and Daniella Goldfarb
Magn. Reson., 6, 211–228, https://doi.org/10.5194/mr-6-211-2025, 2025
Protein structure and motion are key to its function. Using electron paramagnetic resonance (EPR) methods, it is possible to measure distances between magnetic markers like gadolinium ions grafted on proteins. Such measurements rely on the gadolinium phase memory time, determining how long the signal lasts. We studied how nearby atoms and environmental noise affect signal lifetimes using advanced EPR techniques. Our findings show how lifetimes can be extended to design better protein analysis.

Spin prepolarization with a compact superconducting magnet

2025-07-30T13:07:44+02:00

Spin prepolarization with a compact superconducting magnet
Paul Jelden, Magnus Dam, Jens Hänisch, Martin Börner, Sören Lehmkuhl, Bernhard Holtzapfel, Tabea Arndt, and Jan Gerrit Korvink
Magn. Reson. Discuss., https://doi.org/10.5194/mr-2025-10,2025
Revised manuscript not accepted (discussion: closed, 5 comments)
High critical field superconductors are less sensitive to magnet quenching, providing even higher fields. They can be cooled using cryogens like Helium, but simply using an oscillating pressure field. Using solar or wind energy, the cheap cooling promises magnetic resonance at high field, low operating cost, and renewable energy. Such magnets, made compact, can be used to prepolarise chemical samples, to be analysed in benchtop NMR systems, with better nuclear magnetic resonance spectra.

Automated manufacturing process for sustainable prototyping of nuclear magnetic resonance transceivers

2025-07-29T13:07:44+02:00

Automated manufacturing process for sustainable prototyping of nuclear magnetic resonance transceivers
Sagar Wadhwa, Nan Wang, Klaus-Martin Reichert, Manuel Butzer, Omar Nassar, Mazin Jouda, Jan G. Korvink, Ulrich Gengenbach, Dario Mager, and Martin Ungerer
Magn. Reson., 6, 199–210, https://doi.org/10.5194/mr-6-199-2025, 2025
We present a technology that allows for the direct writing of conductive tracks on cylindrical substrates as receiver coils for magnetic resonance (MR) experiments. The structures are written with high precision, which has two benefits. First, the real structures behave very similarly to the simulated designs, reducing the component variation; second, this allows for the writing of coils apart from the fairly straightforward solenoidal coils, thereby making complex designs available for MR microcoils.