On the correlation of geminal and vicinal nuclear magnetic resonance spin-spin coupling constants with substituent electronegativities
Geminal and vicinal proton-proton couplings - nuclear magnetic resonance spin-spin coupling
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Geminal and vicinal proton-proton couplings - nuclear magnetic resonance spin-spin coupling
Background: Artificial intelligence is increasingly utilized to aid in the interpretation of cardiac magnetic resonance (CMR) studies. One of the first steps is the identification of the imaging plane depicted, which can be achieved by both deep learning (DL) and classical machine learning (ML) techniques without user input. We aimed to compare the accuracy of ML and DL for CMR view classification and to identify potential pitfalls during training and testing of the algorithms. Methods: To train our DL and ML algorithms, we first established datasets by retrospectively selecting 200 CMR cases. The models were trained using two different cohorts (passively and actively curated) and applied data augmentation to enhance training. Once trained, the models were validated on an external dataset, consisting of 20 cases acquired at another center. We then compared accuracy metrics and applied class activation mapping (CAM) to visualize DL model performance. Results: The DL and ML models trained with the passively-curated CMR cohort were 99.1% and 99.3% accurate on the validation set, respectively. However, when tested on the CMR cases with complex anatomy, both models performed poorly. After training and testing our models again on all 200 cases (active cohort), validation on the external dataset resulted in 95% and 90% accuracy, respectively. The CAM analysis depicted heat maps that demonstrated the importance of carefully curating the datasets to be used for training. Conclusions: Both DL and ML models can accurately classify CMR images, but DL outperformed ML when classifying images with complex heart anatomy.
An improved resonant plasma response model that more accurately captures the physics of the interaction between a tokamak plasma and a resonant magnetic perturbation (RMP) is developed. The model interpolates between the linear and the nonlinear response regimes and takes into account the fact that the slip-frequency is non-zero in the nonlinear regime. The improved model is incorporated into the extended perturbed equilibrium code (EPEC) toroidal asymptotic matching code. The modified EPEC code is used to investigate RMP-induced edge-localized-mode (ELM) suppression in DIII-D H-mode discharge #145380. Somewhat surprisingly, allowing for a finite slip-frequency (i.e., relaxing the so-called no-slip constraint) is found to only slightly facilitate the locking of driven magnetic island chains to the RMP, and, hence, to only slightly facilitate RMP-induced ELM suppression. This is true despite the fact that the nature of non-locked island solutions is radically different when the no-slip constraint is imposed compared to when it is relaxed (in the first case, the widths of the island chains driven at the rational surfaces pulsate, and in the second case, they remain steady). The previously obtained conclusion that the response of a typical H-mode tokamak plasma to an RMP cannot be accurately modeled by linear theory is confirmed. Here, the previously obtained conclusion that the best agreement between theory and observations is achieved by assuming that the natural frequencies of tearing modes, in the absence of the RMP, are determined by the local equilibrium E × B velocity is also confirmed.
Edge localized modes (ELMs) suppression by resonant magnetic perturbations (RMPs) was studied with the non-linear magneto-hydro-dynamic (MHD) code JOREK for the ITER H-mode scenarios at 15 MA, 12.5 MA, 10 MA/5.3 T. In this study, the main aim was to demonstrate that ELMs can be suppressed by RMPs while the divertor 3D footprints of heat and particle fluxes remain within divertor material limits. The unstable peeling–ballooning modes responsible for ELMs without RMPs were modelled first for each scenario using numerically accessible parameters for ITER. Then the stabilization of ELMs by RMPs was modelled with the same parameters. RMP spectra, optimized by the linear MHD MARS-F code, with main toroidal harmonics N = 2, N = 3, N = 4 have been used as boundary conditions of the computational domain of JOREK, including realistic RMP coils, main plasma, scrape off layer (SOL) divertor and realistic first wall. The model includes all relevant plasma flows: toroidal rotation, two fluid diamagnetic effects and neoclassical poloidal friction. With RMPs, the main toroidal harmonic and the non-linearly coupled harmonics remain dominant at the plasma edge, producing saturated modes and a continuous MHD turbulent transport thereby avoiding ELM crashes in all scenarios considered here. The threshold for ELM suppression was found at a maximum RMP coils current of 45 kAt–60 kAt compared to the coils maximum capability of 90 kAt. In the high beta poloidal steady-state 10 MA/5.3 T scenario, a rotating QH-mode without ELMs was observed even without RMPs. In this scenario with RMPs N = 3, N = 4 at 20 kAt maximum current in RMP coils, similar QH-mode behaviour was observed however with dominant edge harmonic corresponding to the main toroidal number of RMPs. The present MHD modelling was limited in time by few tens of ms after RMPs were switched on until the magnetic energy of the modes saturates. As a consequence the thermal energy was still evolving on this time scale, far from the ITER confinement time scale and hence only the form of 3D footprints on the divertor targets can be indicated within this set-up. Also note, that the divertor physics was missing in this model, so realistic values of fluxes are out of reach in this modelling. However the stationary 3D divertor and particle fluxes could be simply extrapolated from these results to the stationary situation considering that a large power fraction should be radiated in the core and SOL and only about 50 MW power is going to the divertor, which is an arbitrary, but reasonable number used here. The 3D footprints with RMPs show the characteristic splitting with the main RMP toroidal symmetry. The maximum radial extension of the footprints typically was ~20 cm in inner divertor and ~40 cm in outer divertor with stationary heat fluxes decreasing further out from the initial strike point from ~5 MW m ₋2 to ~1 MW m ₋2 assuming a total power in the divertor and walls is 50 MW. The heat fluxes remain within the divertor target and baffle areas, however with rather small margin in the outer divertor which could be an issue for the first wall especially in transient regimes when part of the plasma thermal energy is released due to switching on the RMP coils. This fact should be considered when RMPs are applied with a more favorable application before or soon after the L–H transition, although optimization is required to avoid increasing the L–H power threshold with RMPs.
Apollo 11 rock and fines magnetic resonance, examining line shapes, temperature dependences and electron spin
Chondritic meteorites electron and nuclear magnetic resonance spectra at various frequencies
We apply the magnetic resonance sounding (MRS) method to investigate a firn aquifer in the south-east region of the Greenland ice sheet. Our study aims to delineate and estimate the volume of the recently discovered water stored within the firn (compacted snow) that remains liquid throughout the year. We develop and test successfully amethodology for joint use of MRS and ground-penetrating radar (GPR). This noninvasive geophysical approach is particularly well-adapted to glacier conditions and has a promising future for in situ investigation of water distribution in glaciers. At our field site, MRS showed an aquifer located at variable depths between 20 and 30 m beneath the ice-sheet surface. At the monitoring site, both MRS and GPR show an increase in the water volume stored between April 2015 and July 2016. MRS estimates suggest that the volume increased by approximately 28%.
The Mars lander missions will involve in-situ sample analysis techniques and we are proposing the Magnetic Resonance Spectroscopy to obtain much needed martian surface chemical information.
The aim of this presentation is to give a broad overview of the magnetic resonance capabilities at Idaho National Laboratory and how the technique is implemented within the different directorates at the lab. Historically, the high-field NMR instrumentation has been used by our Energy & Environment Science and Technology (EES&T) directorate primarily as a characterization tool for synthetic chemistry work, but we have been actively trying to expand the use of the instrumentation into our Nuclear Science and Technology (NS&T) and National and Homeland Security (NHS) directorates. The expanded scope of work has ranged from solid-state characterization of biomass, analysis of electrolyte materials from lithium ion batteries, quantification of extracted critical materials, and measurement of metal-ligand complexes using ligands proposed for use in the nuclear fuel cycle.
This study presents magnetic resonance velocimetry (MRV) Reynolds Stress measurements in a periodic hill channel with a hill Reynolds number of Re = 29,500. The velocity encoding scheme is based on the ICOSA6 method with six icosahedral encoding directions and multiple encoding values are measured to increase the dynamic range. The full Reynolds stress tensor is obtained from a voxel-wise three-dimensional Gaussian fit using the magnitude data of all acquisitions. The MRV results are compared to a wall-resolved large eddy simulation and laser Doppler velocimetry measurements conducted in the same channel. It is shown that the MRV Reynolds stress data have excellent precision and agree qualitatively with the reference data. However, there are apparent systematic deviations. One of the most prominent error contributions is the signal attenuation caused by higher orders of motion, which leads to an overestimation of the turbulence level. Another fundamental error is identified in the assumption that the turbulence is Gaussian distributed. With the presented reconstruction technique, the MRV data are fitted to a statistical model, and depending on the examined flow setup, the Gaussian model can lead to considerable errors. Possible ways of how to reduce all identified errors are presented. In summary, this technique enables Reynolds stress tensor measurements in complex internal flows with high dynamic range and excellent precision. However, several issues need to be resolved to make the turbulence quantification more accurate.
Nuclear magnetic resonance of phosphorus compounds, discussing signs of spin-spin couplings in dimethylphosphine and methylphosphine
Abstract Root phenotyping provides critical information to plant breeders for developing varieties with improved drought tolerance, greater root biomass, and greater nutrient use efficiency. Phenotyping roots in the natural environment is important for understanding the effect of the soil environment on root genotypic expressions. The goal of this work was to design and test a field‐scale mobile low‐field magnetic resonance imaging (LF‐MRI) Rhizotron that produces actionable root phenotyping data. We demonstrated this novel technology for root visualization and quantification using a LF‐MRI Rhizotron operating at 47 mT with two soil types. The LF‐MRI Rhizotron weights 453 kg, with a height of 90 cm, a diameter of 28 cm and an imaging field of view of 28 cm × 28 cm. The unit was operated in a Belk clay (Entic Hapluderts) and Weswood silt loam (Udifluventic Halustepts) generating 2‐D and 3‐D image data sets. The 2‐D image data had a collection time of 16.5 min per image at an image resolution of 2.2 mm per pixel. The 3‐D data had a collection time of 13 h per image with a 2.2 × 2.2 × 2.2 mm voxel resolution. Low‐field magnetic resonance imaging worked well for visualizing roots in moderate to high clay soils, demonstrating the potential for this technology; however, the broad application of this platform is hampered due to the prohibitively long scanning time to obtain 3‐D images. By increasing the field strength, and therefore the signal‐to‐noise ratio, faster scan times can enable a more useful system for root phenotyping.
This large database study of resonant magnetic perturbation (RMP) edge localized mode (ELM) suppression thresholds in the AUG, DIII-D, EAST, and KSTAR tokamaks details the key strengths and weaknesses of RMP metrics. The RMP ELM suppression database used for this work contains plasma information at the time of transition from ELMing to ELM suppressed states where a clear experimental threshold is identified. The experimental threshold distributions are compared for five metrics: (1) the island overlap width, (2) pedestal top Chirikov overlap, (3) peeling edge displacement, (4) pedestal top resonant drive, and (5) edge dominant mode overlap. The distributions, the regularity of the dependence on RMP coil currents, and the sensitivities of a given metric to equilibrium reconstruction details are compared. The overlap metric proves to be a good compromise between including the appropriate plasma response physics and maintaining a numerical robustness. This quantity does not exhibit clear power-law scalings for projection, but machine learning can assist in predicting thresholds within the existing parameter ranges and providing uncertainty quantification of those predictions. Two new first-principles models, one utilizing a threshold from the non-linear Modified Rutherford equation evaluated at the pedestal top and one utilizing the SLAYER code to calculate the linear tearing threshold from torque balance, offer possible paths to extrapolation beyond the existing database parameter space.
Gas-liquid and thin layer chromatography and nuclear magnetic resonance techniques to steric analysis of diketopiperazines
System calibrates and records the responses of a nuclear magnetic resonance spectrometer. Calibration markers which have a highly stable frequency source are utilized to maintain frequency stability.
The superconductor Nb3Sn has important applications for construction of very high-field superconducting magnets. In this work we investigate its microscopic electronic structure with 93 Nb nuclear magnetic resonance (NMR). The high-quality Nb 3 Sn powder sample was studied in both 3.2 T and 7 T magnetic fields in the temperature range from 4 K to 300 K. From measurement of the spectrum and its theoretical analysis, we find evidence for anisotropy despite its cubic crystal structure. Magnetic alignment of the powder grains in the superconducting state was also observed. The Knight shift and spin-lattice relaxation rate, T 1 -1 , were measured and the latter compared with BCS theory for the energy gap Δ(0) = 2.7 ± 0.3k B T c at 3.2 T and Δ(0) = 2.33 ± 0.07 k B T c at 7 T, indicating suppression of the order parameter by magnetic field.
Ground-based investigations of a new biomedical diagnostic technology: nuclear magnetic resonance of laser polarized noble gas are addressed. The specific research tasks discussed are: (1) Development of a large-scale noble gas polarization system; (2) biomedical investigations using laser polarized noble gas in conventional (high magnetic field) NMR systems; and (3) the development and application of a low magnetic field system for laser polarized noble gas NMR.
The role of the edge stochastic layer on particle transport is addressed in DIII-D plasmas with applied resonant magnetic perturbations (RMPs) causing density pump-out (a term used to denote the density reduction at the top of the pedestal due to the applied RMPs). Using an analytical model that adds the stochastic parallel transport of electrons (Harvey et al 1981 Phys. Rev. Lett. 47 102) to the fluid equations, the ambipolar radial electric field and particle flux are calculated simultaneously. In this model the nonambipolar electron particle flux, driven by the stochastic magnetic field, is predominantly balanced by the nonambipolar perpendicular ion flux, driven by toroidal viscosity, across a narrow stochastic layer of order two percent of the plasma radius (0.98 < ψn < 1). The model reproduces the level of density pump-out and its dependence on RMP amplitude near the separatrix for three plasma discharges for which the pedestal foot is at medium to high collisionality $(2\leqslant {\nu }_{\text{sep}}^{\ast }\leqslant 30)$. In this work, the experimentally observed and numerically tested inverse density dependence of density pump-out (Hu et al 2020 Nucl. Fusion 60 076001) is accurately captured by the model: an increase in collisionality with density in the pedestal foot results in a decrease in stochastic diffusivity, and hence a decrease in the level of pump-out.