Numerical simulations of short-mixing-time double-wave-vector diffusion-weighting experiments with multiple concatenations on whole-body MR systems

Double- or two-wave-vector diffusion-weighting experiments with short mixing times in which two diffusion-weighting periods are applied in direct succession, are a promising tool to estimate cell sizes in the living tissue. However, the underlying effect, a signal difference between parallel and antiparallel wave vector orientations, is considerably reduced for the long gradient pulses required on whole-body MR systems. Recently, it has been shown that multiple concatenations of the two wave vectors in a single acquisition can double the modulation amplitude if short gradient pulses are used. In this study, numerical simulations of such experiments were performed with parameters achievable with whole-body MR systems. It is shown that the theoretical model yields a good approximation of the signal behavior if an additional term describing free diffusion is included. More importantly, it is demonstrated that the shorter gradient pulses sufficient to achieve the desired diffusion weighting for multiple concatenations, increase the signal modulation considerably, e.g. by a factor of about five for five concatenations. Even at identical echo times, achieved by a shortened diffusion time, a moderate number of concatenations significantly improves the signal modulation. Thus, experiments on whole-body MR systems may benefit from multiple concatenations.     

Modelling of self-diffusion and relaxation time NMR in multicompartment systems with cylindrical geometry

Multicompartment characteristics of relaxation and diffusion in a model for (plant) cells and tissues have been simulated as a means to test separating the signal into a set of these compartments. A numerical model of restricted diffusion and magnetization relaxation behavior in PFG-CPMG NMR experiments, based on Fick's second law of diffusion, has been extended for two-dimensional diffusion in systems with concentric cylindrical compartments separated by permeable walls. This model is applicable to a wide range of (cellular) systems and allows the exploration of temporal and spatial behavior of the magnetization with and without the influence of gradient pulses. Numerical simulations have been performed to show the correspondence between the obtained results and previously reported studies and to investigate the behavior of the apparent diffusion coefficients for the multicompartment systems with planar and cylindrical geometry. The results clearly demonstrate the importance of modelling two-dimensional diffusion in relation to the effect of restrictions, permeability of the membranes, and the bulk relaxation within the compartments. In addition, the consequences of analysis by multiexponential curve fitting are investigated.     

Mapping the intracellular fraction of water by varying the gradient pulse length in q-space diffusion MRI

Finite gradient pulse lengths are traditionally considered a nuisance in q-space diffusion NMR and MRI, since the simple Fourier relation between the acquired signal and the displacement probability is invalidated. Increasing the value of the pulse length leads to an apparently smaller value of the estimated compartment size. We propose that q-space data at different gradient pulse lengths, but with the same effective diffusion time, can be used to identify and quantify components with free or restricted diffusion from multiexponential echo decay curves obtained on cellular systems. The method is demonstrated with experiments on excised human brain white matter and a series of model systems with well-defined free, restricted, and combined free and restricted diffusion behavior. Time-resolved diffusion MRI experiments are used to map the spatial distribution of the intracellular fraction in a yeast cell suspension during sedimentation, and observe the disappearance of this fraction after a heat treatment.     

Gas diffusion in a pulmonary acinus model: experiments with hyperpolarized helium-3

Diffusion of hyperpolarized helium-3 in epoxy phantoms was experimentally studied by pulsed-gradient nuclear magnetic resonance (NMR). One phantom with a dichotomic branching structure densely filling a cubic volume was built using the Kitaoka algorithm to model a healthy human acinus. Two other phantoms, one with a different size and the other one with a partial destruction of the branched structure, were built to simulate changes occurring at the early stages of emphysema. Gas pressure and composition (mixture with nitrogen) were varied, thus exploring different diffusion regimes. Preliminary measurements in a cylindrical glass cell allowed us to calibrate the gradient intensity with 1% accuracy. Measurements of NMR signal attenuation due to gas diffusion were compared to a classical Gaussian model and to Monte Carlo simulations. In the slow diffusion regime, the Gaussian model was in reasonable agreement with experiments for low gradient intensity, but there was a significant systematic deviation at larger gradient intensity. An apparent diffusion coefficient Dapp was deduced, and in agreement with previous findings, a linear decrease of Dapp/D0 with D0(1/2) was observed, where D0 is the free diffusion coefficient. In the regime of intermediate diffusion, experimental data could be described by the Gaussian model for very small gradient intensities only. The corresponding Dapp/D0 values seemed to reach a constant value. Monte Carlo simulations were generally in fair agreement with the measurements in both regimes. Our results suggest that, for diffusion times typical of medical magnetic resonance imaging, an increase in alveolar size has more impact on signal attenuation than a partial destruction of the branched structure at equivalent surface-to-volume ratio.     

Bursty events and incremental diffusion in a local diffusion and multi—scale convection system

A one-dimensional cellular automaton is defined without the critical gradient rule (Δh>Δh_c) which is essential to the existence of avalanches in self-organized criticality (SOC) models. Instead, only the local diffusion rule is used, however, the characteristics of SOC, such as the bursty behaviour, power-law decay in fluctuation spectra, self-similarity over a broad range of scales and long-time correlations, are still observed in these numerical experiments. This numerical model is established to suggest that the bursty events and the incremental diffusion observed universally in fusion experiments do not necessarily imply the submarginal dynamics.     

Self-diffusion measurements by a mobile single-sided NMR sensor with improved magnetic field gradient

A simple and fast method of measuring self-diffusion coefficients of protonated systems with a mobile single-sided NMR sensor is discussed. The NMR sensor uses a magnet geometry that generates a highly flat sensitive volume where a strong and highly uniform static magnetic field gradient is defined. Self-diffusion coefficients were measured by Hahn- and stimulated echoes detected in the presence of the uniform magnetic field gradient of the static field. To improve the sensitivity of these experiments, a Carr-Purcell-Meiboom-Gill pulse sequence was applied after the main diffusion-encoding period. By adding the echo train the experimental time was strongly shortened, allowing the measurement of complete diffusion curves in less than 1min. This method has been tested by measuring the self-diffusion coefficients D of various organic solvents and poly(dimethylsiloxane) samples with different molar masses. Diffusion coefficients were also measured for n-hexane absorbed at saturation in natural rubber with different cross-link densities. The results show a dependence on the concentration that is in good agreement with the theoretical prediction. Moreover, the stimulated-echo sequence was successfully used to measure the diffusion coefficient as a function of the evolution time in systems with restricted diffusion. This type of experiment proves the pore geometry and gives access to the surface-to-volume ratio. It was applied to measure the diffusion of water in sandstones and sheep Achilles tendon. Thanks to the strong static gradient G(0), all diffusion coefficients could be measured without having to account for relaxation during the pulse sequence.     

Extension of the double-wave-vector diffusion-weighting experiment to multiple concatenations

Experiments involving two diffusion-weightings in a single acquisition, so-called double- or two-wave-vector experiments, have recently been applied to measure the microscopic anisotropy in macroscopically isotropic samples or to estimate pore or compartment sizes. These informations are derived from the signal modulation observed when varying the wave vectors’ orientations. However, the modulation amplitude can be small and, for short mixing times between the two diffusion-weightings, decays with increased gradient pulse lengths which hampers its detectability on whole-body MR systems. Here, an approach is investigated that involves multiple concatenations of the two diffusion-weightings in a single experiment. The theoretical framework for double-wave-vector experiments of fully restricted diffusion is adapted and the corresponding tensor approach recently presented for short mixing times extended and compared to numerical simulations. It is shown that for short mixing times (i) the extended tensor approach well describes the signal behavior observed for multiple concatenations and (ii) the relative amplitude of the signal modulation increases with the number of concatenations. Thus, the presented extension of the double-wave-vector experiment may help to improve the detectability of the signal modulations observed for short mixing times, in particular on whole-body MR systems with their limited gradient amplitudes.     

A mixed basis approach in the SGP-limit

A perturbation method for computing quick estimates of the echo decay in pulsed spin echo gradient NMR diffusion experiments in the short gradient pulse limit is presented. The perturbation basis involves (relatively few) dipole distributions on the boundaries generating a small perturbation matrix in O(s²) time, where s denotes the number of boundary elements. Several approximate eigenvalues and eigenfunctions to the diffusion operator are retrieved. The method is applied to 1D and 2D systems with Neumann boundary conditions.     

Measurements of restricted diffusion using an oscillating gradient spin-echo sequence

An oscillating gradient spin-echo (OGSE) pulse sequence was used to measure the apparent diffusion coefficient (D(app)) of water in the short diffusion time regime in the presence of restrictions. The diffusion coefficients of water in a simple water sample and a water and oil mixture were measured to be the same for different periods of the gradient oscillation, as expected when there are no restriction effects. The D(app) of water in the spaces between closely packed beads was also measured as a function of the gradient oscillation periods in the range 11 to 80 ms. The D(app) of water in restricted systems varies with the period of the gradient oscillation and the dispersion depends on the scale of the restriction. For a sample of packed beads of diameter 9.1 +/- 0.7 microm, the pore surface-to-volume ratio was estimated experimentally by this method to be 1.3 +/- 0.1 microm(-1), corresponding to a mean pore diameter of 6.4 +/- 0.7 microm. A Monte Carlo computer simulation of the NMR OGSE signal from the spins diffusing in a system of compartments was also implemented and the D(app) demonstrated similar behavior with gradient oscillation periods.     

Accurate measurement of translational diffusion coefficients: a practical method to account for nonlinear gradients

For NMR probes equipped with pulsed field gradient coils, which are not optimized for gradient linearity, the precision and accuracy of experimentally measured translational diffusion coefficients are limited by the linearity of the gradient pulses over the sample volume. This study shows that the accuracy and precision of measured diffusion coefficients by the Stejskal--Tanner spin-echo pulsed field gradient experiment can be significantly improved by mapping the gradient z-profile and by using the mapped calibration parameters in the data analysis. For practical applications the gradient distribution may be approximated by a truncated linear distribution defined by minimum and maximum values of the gradient. By including the truncated linear gradient distribution function in the Stejskal--Tanner equation, the systematic deviation between the fitted curve and the experimental attenuation curve decreases by an order of magnitude. The gradient distribution may be calibrated using an intense NMR signal from a sample with a known diffusion coefficient. The diffusion coefficient of an unknown sample may then be determined from a two-parameter fit, using the known gradient distribution function.     

An efficient and robust numerical algorithm for estimating parameters in Turing systems

We present a new algorithm for estimating parameters in reaction–diffusion systems that display pattern formation via the mechanism of diffusion-driven instability. A Modified Discrete Optimal Control Algorithm (MDOCA) is illustrated with the Schnakenberg and Gierer–Meinhardt reaction–diffusion systems using PDE constrained optimization techniques. The MDOCA algorithm is a modification of a standard variable step gradient algorithm that yields a huge saving in computational cost. The results of numerical experiments demonstrate that the algorithm accurately estimated key parameters associated with stationary target functions generated from the models themselves. Furthermore, the robustness of the algorithm was verified by performing experiments with target functions perturbed with various levels of additive noise. The MDOCA algorithm could have important applications in the mathematical modeling of realistic Turing systems when experimental data are available.     

一种基于小波和矩阵型扩散的图像放大

提出了一种基于小波多分辨分析和矩阵型扩散的图像放大方法.该方法把原图像作为放大图像的小波低频子带,初始高频置零小波重构,用矩阵型扩散方程处理后小波分解,得到估计的高频再与原图像重构.在扩散中取矩阵型扩散的扩散系数,选择其特征根,使扩散在垂直于边缘方向梯度较大时为逆扩散以锐化边缘,而沿边缘方向为正向扩散以增强边缘;同时提出了放大图像与原图像的一种相似性标准.该方法在放大图像的同时既去除了噪音又有效保持了边缘.数值实验结果证实,此方法为一个有效地图像放大方法.     

锂离子动力电池高倍率充放电过程中弛豫行为的仿真

基于电化学热耦合模型研究了动力锂离子电池高倍率充放电过程中的弛豫行为, 分析对比了不同充放电机制对电池弛豫行为的影响. 研究发现: 充放电过程中, 欧姆极化是造成电压骤变的主要原因; 而恒流-恒压的充电模式能够缓慢消除欧姆极化, 避免电池电压的骤变; 利用恒流恒压对电池进行充电能够充进更多的电量, 有利于电池性能的完全发挥; 固相锂离子浓度的弛豫时间比液相锂离子浓度的弛豫时间长, 并且在放电后期, 固相扩散的特征时间与液相扩散特征时间的比值不断增大, 固相扩散造成的极化在整个放电过程不可忽略.     

Combining PGSE NMR with homonuclear dipolar decoupling

A new robust approach for combining multiple-pulse homonuclear decoupling and PGSE NMR is introduced for accurately measuring molecular diffusion coefficients in systems with nonvanishing static homonuclear dipolar couplings. Homonuclear decoupling suppresses dipolar dephasing during the gradient pulses but its efficiency and scaling factor for the effective gradient vary across the sample because of the large variation of the frequency offset caused by the gradient. The resulting artifacts are reduced by introducing a slice selection scheme. The method is demonstrated by (19)F PGSE NMR experiments in a lyotropic liquid crystal.     

Single-Shot Diffusion Measurement in Laser-Polarized Gas

A single-shot pulsed gradient stimulated echo sequence is introduced to address the challenges of diffusion measurements of laser polarized 3He and 129Xe gas. Laser polarization enhances the NMR sensitivity of these noble gases by >10(3), but creates an unstable, nonthermal polarization that is not readily renewable. A new method is presented which permits parallel acquisition of the several measurements required to determine a diffusive attenuation curve. The NMR characterization of a sample's diffusion behavior can be accomplished in a single measurement, using only a single polarization step. As a demonstration, the diffusion coefficient of a sample of laser-polarized 129Xe gas is measured via this method.     

基于ADI-FDTD模拟的岩石核磁共振横向弛豫特征分析

将复杂的骨架-孔隙系统抽象成等效双孔介质,根据Bloch方程构建数学模型,用交替隐式时域有限差分(ADI-FDTD)和联合反演迭代法(SIRT)进行横向宏观磁化矢量的数值模拟与核磁共振T₂谱的反演,定量研究扩散系数、弛豫速率、孔隙组分比和孔隙宽度对核磁响应的影响.结果表明:横向宏观磁化矢量衰减速率与扩散系数和微孔隙分量成正比,与孔隙宽度成反比,与表面弛豫速率基本无关.当扩散系数较大、孔隙宽度较小时,核磁共振T₂谱难以直观反映孔隙组分及孔隙结构.应用核磁共振评价孔隙结构时需特别注意扩散系数和孔隙尺寸的影响.     

NMR diffusometry and the short gradient pulse limit approximation

In NMR diffusometry, one often uses the short gradient pulse (SGP) limit approximation in the interpretation of data from systems with restricted diffusion. The SGP limit approximation means that the gradient pulse length, delta, is so short that the spins do not diffuse during the pulse duration, but this condition is rarely met. If the length scale of the pores corresponds to the molecular mean square displacement during the gradient pulse, the measured echo intensities become a function of the gradient pulse length. Here, we have studied highly concentrated emulsions to show how the length of the gradient pulse influences NMR diffusion experiments. We have focused on molecules confined to one pore and molecules that can migrate through the porous system. For the former the echo decays give smaller pores than the actual case and for the latter we show large changes in echo decay depending on the gradient pulse length, everything else being equal.     

Analysis of protein/ligand interactions with NMR diffusion measurements: the importance of eliminating the protein background

Pulsed-field gradient nuclear magnetic resonance (PFG-NMR) is a well-established method for the determination of translational diffusion coefficients. Recently, this method has found applicability in the combinatorial arena with the introduction of affinity NMR for characterizing protein/ligand interactions. Although affinity NMR has been reported to be an effective method for the identification of active compounds in a complex mixture, there are limitations of this method. We have developed a simple mathematical model to predict optimum concentration ratios of the ligand and protein in order to observe maximum changes in the ligand diffusion coefficient upon protein binding. The ligand/protein systems of L-tryptophan and ibuprofen binding to human serum albumin were chosen to demonstrate the usefulness of this model. However, even when the conditions of the mathematical model are satisfied, the spectral background arising from the protein in proton-detected experiments can be problematic. To this end, we have employed spectral subtraction of the protein spectrum to yield ligand diffusion coefficients that are in agreement with those predicted by simulation.     

Porous structure of membranes of an acrylonitrile copolymer. Porosity, 1H-NMR permeability

Nanoporous polymer membranes (porosity ) used for dialysis are studied from NMR relaxation times of water confined in the pore space. Fast interpore water diffusion is observed. Two structural parameters are evidenced: i) a reduced NMR relaxation time, , which reflects the width of the pore-size distribution; ii) the average polymer-grain size of the solid matrix deduced from NMR experiments performed on membranes partially filled by water. A relation is found between the ratio , where k is the permeability to water and the porosity. This relation is in qualitative agreement with numerical simulations reported in the literature on low-porosity systems and with experimental results obtained for sedimentary rocks and for fused glass model systems. It supports the idea that is the relevant structural parameter to describe convective transport in a wide class of porous systems. Received 8 July 1999     

基于边缘定向扩散的图像增强方法

针对前向后向扩散方程不能较好的保持流线状结构,而相干增强不能锐化边缘的缺点, 提出一种新的基于边缘定向的张量型前向后向扩散模型.该模型将前向-后向扩散方程引进到张量型扩散方程中,在扩散系数的选取上合并了相干增强扩散与前向-后向扩散的长处,又克服了他们各自的缺点.采用类似相干增强扩散的边缘定向算子实现对边缘的定向,然后根据边缘定向的结果设置扩散张量的特征根,使扩散张量沿边缘方向为正向扩散以增强边缘,而垂直于边缘方向为逆扩散以锐化边缘.理论分析和数值计算表明,该方法具有比相干增强扩散及前向-后向扩散更好的增强效果.