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Spatially constrained hyperpolarized 13C MRI pharmacokinetic rate constant map estimation using a digital brain phantom and a U-Net 利用数字脑幻影和U-Net估算空间受限超极化13C MRI药代动力学速率常数图。
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-02-01 DOI: 10.1016/j.jmr.2025.107832
Sule Sahin , Anna Bennett Haller , Jeremy Gordon , Yaewon Kim , Jasmine Hu , Tanner Nickles , Qing Dai , Andrew P. Leynes , Daniel B. Vigneron , Zhen Jane Wang , Peder E.Z. Larson
Fitting rate constants to Hyperpolarized [1-13C]Pyruvate (HP C13) MRI data is a promising approach for quantifying metabolism in vivo. Current methods typically fit each voxel of the dataset using a least-squares objective. With these methods, each voxel is considered independently, and the spatial relationships are not considered during fitting.
In this work, we use a convolutional neural network, a U-Net, with convolutions across the 2D spatial dimensions to estimate pyruvate-to-lactate conversion rate, kPL, maps from dynamic HP C13 datasets. We designed a framework for creating simulated anatomically accurate brain data that matches typical HP C13 characteristics to provide large amounts of data for training with ground truth results. The U-Net is initially trained with the digital phantom data and then further trained with in vivo datasets for regularization.
In simulation where ground-truth kPL maps are available, the U-Net outperforms voxel-wise fitting with and without spatiotemporal denoising, particularly for low SNR data. In vivo data was evaluated qualitatively, as no ground truth is available, and before regularization the U-Net predicted kPL maps appear oversmoothed. After further training with in vivo data, the resulting kPL maps appear more realistic.
This study demonstrates how to use a U-Net to estimate rate constant maps for HP C13 data, including a comprehensive framework for generating a large amount of anatomically realistic simulated data and an approach for regularization. This simulation and architecture provide a foundation that can be built upon in the future for improved performance.
将速率常数拟合到超极化[1-13C]丙酮酸(HP C13) MRI数据中是一种很有前景的体内代谢量化方法。目前的方法通常使用最小二乘目标来拟合数据集的每个体素。在这些方法中,每个体素都是独立考虑的,在拟合过程中不考虑空间关系。在这项工作中,我们使用卷积神经网络,即U-Net,在二维空间维度上进行卷积,以估计动态HP C13数据集的丙酮酸-乳酸转化率(kPL)图。我们设计了一个框架,用于创建模拟解剖学上准确的大脑数据,该数据与典型的HP C13特征相匹配,为训练提供大量具有真实结果的数据。U-Net最初使用数字幻影数据进行训练,然后使用体内数据集进行进一步训练以进行正则化。在地面真实kPL地图可用的模拟中,U-Net在有无时空去噪的情况下都优于体素拟合,特别是对于低信噪比数据。体内数据进行了定性评估,因为没有真实的基础,并且在正则化之前,U-Net预测的kPL地图显得过于平滑。经过体内数据的进一步训练,得到的kPL图看起来更加真实。本研究演示了如何使用U-Net来估计HP C13数据的速率常数图,包括一个用于生成大量解剖学逼真模拟数据的综合框架和一种正则化方法。这种模拟和体系结构为将来改进性能提供了基础。
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引用次数: 0
Relaxation-optimized correlation spectroscopy ROCSY for assigning 1H or 13C spin systems in large proteins 弛豫优化相关光谱 ROCSY,用于分配大型蛋白质中的 1H 或 13C 自旋系统。
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-02-01 DOI: 10.1016/j.jmr.2024.107826
M. Rafid Feisal , Shaista Goel , Kevin Y.L. Mak , Albert Wu , Philip B. Liu , Peter M. Hwang
Solution NMR studies of large systems are hampered by rapid signal decay. We hereby introduce ROCSY (relaxation-optimized total correlation spectroscopy), which maximizes transfer efficiency across J-coupling-connected spin networks by minimizing the amount of time magnetization spends in the transverse plane. Hard pulses are substituted into the Clean-CITY TOCSY pulse element first developed by Ernst and co-workers, allowing for longer delays in which magnetization is aligned along the z-axis. This has the following consequences: 1) transverse relaxation is minimized, 2) resonance offset effects are minimized, 3) and through-space nuclear Overhauser enhancement (NOE) adds to J-coupling-mediated magnetization transfer. The major drawbacks of the technique are additional heat generation produced by the hard pulses and complication of analysis by the additional through-space NOE magnetization transfer. We demonstrate Halpha-to-HN correlations not possible using conventional 1H-TOCSY in a 15N-enriched sample of PagP (a 161-residue integral membrane protein) in dodecylphosphocholine detergent micelles. We also demonstrate enhanced signal-to-noise compared to 13C-TOCSY in a 15N,13C-enriched sample of cardiac troponin C N-terminal domain. We thus propose that ROCSY can be used to boost signal in any protein NMR experiment that utilizes TOCSY, with greater enhancements seen in higher molecular weight systems.
大型系统的溶液核磁共振研究受到快速信号衰减的阻碍。我们在此引入ROCSY(松弛优化的总相关光谱),它通过最小化在横向平面上花费的时间来最大化j耦合连接的自旋网络的传输效率。硬脉冲被替换成由Ernst和同事首先开发的Clean-CITY TOCSY脉冲元件,允许更长的磁化沿z轴对齐的延迟。这有以下结果:1)横向弛豫最小化,2)共振偏移效应最小化,3)通过空间核过载增强(NOE)增加了j耦合介导的磁化转移。该技术的主要缺点是硬脉冲产生的额外热量和额外的通过空间NOE磁化转移的分析复杂性。我们证明了在十二烷基磷胆碱洗涤剂胶束中富含15n的PagP(一种含有161个残基的完整膜蛋白)样品中不可能使用传统的1H-TOCSY进行halfphato - hn相关性。我们还在一个富含13c的15N、13c的心脏肌钙蛋白C n端结构域样品中证实了与13C-TOCSY相比的增强信噪比。因此,我们建议ROCSY可用于在任何利用TOCSY的蛋白质NMR实验中增强信号,在更高分子量的系统中可以看到更大的增强。
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引用次数: 0
The use of self-adaptive principal components in PCA-based denoising 自适应主成分在pca去噪中的应用。
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-02-01 DOI: 10.1016/j.jmr.2024.107824
Oleg V. Petrov
PCA-based denoising usually implies either discarding a number of high-index principal components (PCs) of a data matrix or their attenuation according to a regularization model. This work introduces an alternative, model-free, approach to high-index PC attenuation that seeks to average values of PC vectors as if they were expected from noise perturbation of data. According to the perturbation theory, the average PCs are attenuated versions of the clean PCs of noiseless data – the higher the noise-related content in a PC vector, the lower is its average’s norm. This enables a regularization of the PC expansion of data where the PC terms are self-adapted to their noise content. To approximate the average PC vectors, the data matrix is randomly sampled several times to obtain numerous pseudo-random PC sets. The PCs of same ranks are then used to reconstruct the full-data PCs of that rank. A numerical algorithm of the reconstruction and its implementation in Python are provided. The proposed automatic adaptation to data offers a convenient solution for those who face with a problem of scaling or discarding PCs in PCA-based denoising. Questions of optimal sampling schedule and sampling amount remain issues that future work must address.
基于pca的去噪通常意味着要么丢弃数据矩阵的一些高指数主成分(pc),要么根据正则化模型对它们进行衰减。这项工作引入了一种替代的、无模型的方法来处理高指数PC衰减,该方法寻求PC向量的平均值,就好像它们是从数据的噪声扰动中预期出来的一样。根据摄动理论,平均PC是无噪声数据的干净PC的衰减版本- PC向量中与噪声相关的内容越高,其平均范数越低。这使得PC扩展数据的正则化,其中PC项自适应于其噪声内容。为了近似平均PC向量,对数据矩阵进行多次随机采样,得到许多伪随机PC集。然后使用相同等级的pc来重建该等级的全数据pc。给出了重构的数值算法及其在Python中的实现。提出的自动适应数据的方法为基于pca的去噪中存在缩放或丢弃pc的问题提供了一种方便的解决方案。最佳抽样计划和抽样数量的问题仍然是今后工作必须解决的问题。
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引用次数: 0
Tribute to Alexander Pines (1945–2024)
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-02-01 DOI: 10.1016/j.jmr.2025.107839
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引用次数: 0
On the geometric phase effects on time evolution of the density matrix during modulated radiofrequency pulses
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-01-23 DOI: 10.1016/j.jmr.2025.107840
Dennis J. Sorce , Shalom Michaeli
In this work the effect of the geometric phase on time evolution of the density matrix was evaluated during nonadiabatic radiofrequency (RF) pulses with Sine amplitude modulation (AM) and Cosine frequency modulation (FM) functions of the RAFF (Relaxations Along a Fictitious Field) family, and the polarization between two energy level ½ spin system coupled by dipolar interaction was evaluated during the application of RF irradiation. The dependencies of the diagonal density matrix elements and the polarization on the rotational correlation times and the time during RF pulses were evaluated. The general treatment of the density matrix elements along with the polarization generated during RF pulses was unavailable thus far, and for the first time was here derived for the nonadiabatic case of the RAFF pulses. The current formalism could be extended to other AM and FM RF waveforms, including the adiabatic RF pulses which are widely used in magnetic resonance (MR). We demonstrate that the sub-geometric phases (SGP) influence the density matrix elements and thus the polarization generated during the application of RF AM and FM pulses. The corrections to describe the SGP influence of the density matrix elements developed in this work could be essential for determination of MR fundamental parameters necessary for evaluation of tissue contrasts in vivo in MRI and for protein dynamics characterization in high resolution NMR, where AM and FM RF pulses are frequently utilized.
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引用次数: 0
Observation of NMR signals from samples with flat geometry: Application to in-situ analysis of a direct ethanol fuel cell 从平面几何样品中观察核磁共振信号:应用于直接乙醇燃料电池的原位分析。
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-01-17 DOI: 10.1016/j.jmr.2025.107831
Minchae Kwak , Minji Kim , Dong-Hyun Peck , Seong-Joo Lee , Jeong Hyun Shim , Oc Hee Han , Jung Ho Lee
Most NMR samples are cylindrical, which is ideal for obtaining high-resolution NMR spectra, especially in superconducting magnets with a vertical bore. However, expanding NMR applicability to samples that are not necessarily cylindrical requires a new approach. In this study, we introduce a method for obtaining solution NMR signals from flat samples, such as flat containers or layered structures like a fuel cell. A flat rectangular NMR coil was developed for RF application and sensitive signal detection, while biplanar shim coils were designed using Bfieldtools and manufactured on multilayered printed circuit boards to improve NMR resolution. Water and ethanol molecules in flat rectangular and flat circular containers, as well as in a direct ethanol fuel cell, were observed with narrow NMR linewidths. We believe that our spectrometer design will enable NMR analysis of samples that need to be contained in flat structures and support in-situ analysis of various devices.
大多数核磁共振样品是圆柱形的,这是获得高分辨率核磁共振光谱的理想选择,特别是在具有垂直孔的超导磁体中。然而,将核磁共振的适用性扩展到不一定是圆柱形的样品需要一种新的方法。在本研究中,我们介绍了一种从扁平样品(如扁平容器或分层结构,如燃料电池)中获取溶液核磁共振信号的方法。设计了一种用于射频应用和敏感信号检测的平面矩形核磁共振线圈,利用Bfieldtools设计了双平面薄片线圈,并在多层印刷电路板上制造,以提高核磁共振分辨率。水和乙醇分子在扁平的矩形容器和扁平的圆形容器中,以及在直接乙醇燃料电池中,用较窄的NMR线宽进行了观察。我们相信我们的光谱仪设计将能够对需要包含在平面结构中的样品进行核磁共振分析,并支持各种设备的原位分析。
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引用次数: 0
Rela2x: Analytic and automatic NMR relaxation theory Rela2x:分析和自动核磁共振弛豫理论。
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-01-12 DOI: 10.1016/j.jmr.2024.107828
Perttu Hilla, Juha Vaara
Spin relaxation is modelled using the so-called relaxation superoperator Γˆˆ. Analytic forms of Γˆˆ have been derived in the literature in the simplest cases of one- or two-spin systems, with S=12 nuclei and no more than two different simultaneous relaxation mechanisms involved. Beyond that, for systems of more than two spins, with S>12 and/or multiple relaxation mechanisms at play, the derivations become notoriously complicated, which is why analytic relaxation theory has mostly been considered a dead end. Instead, numerical methods of constructing Γˆˆ have been popular. However, they lack some of the physical, chemical and pedagogical insight that can be provided by analytic expressions. To this end, we present a general, interactive and freely available Python programme, named Rela2x, to automatically compute the analytic matrix representation of Γˆˆ for high-field NMR. Tools to analyse, approximate and visualize Γˆˆ are built into Rela2x. As a demonstration of the functionality, Γˆˆ is presented both for the familiar dipole–dipole coupled 1H-1H spin system and for more complicated 1H-14N and 1H-13C-14N systems with dipole–dipole coupling, chemical shift anisotropy and quadrupole interaction. We envision that the code will provide much-needed clarity in the form of a helpful tool for the study of relaxation effects, and constitute a reference source for scientists in the field of NMR.
自旋弛豫是用所谓的弛豫超级算子Γ}}来建模的。在最简单的单自旋或双自旋系统中,在S=12个原子核和不超过两种不同的同时弛豫机制的情况下,文献中已经推导出了Γ´´的解析形式。除此之外,对于超过两个自旋的系统,具有S bbb12和/或多个松弛机制,推导变得非常复杂,这就是为什么解析松弛理论大多被认为是死胡同。取而代之的是,构建Γ的数值方法一直很流行。然而,它们缺乏解析表达式所能提供的一些物理、化学和教学方面的洞察力。为此,我们提出了一个通用的、交互式的、免费的Python程序,名为Rela2x,用于自动计算高场核磁共振Γ的解析矩阵表示。Rela2x内置了分析、近似和可视化Γ的工具。为了证明该方法的功能性,我们给出了Γ↓↓,用于我们熟悉的偶极子-偶极子耦合1H-1H自旋系统,以及更复杂的具有偶极子-偶极子耦合、化学位移各向异性和四极相互作用的1H-14N和1H-13C-14N系统。我们设想该代码将以研究松弛效应的有用工具的形式提供急需的清晰度,并构成核磁共振领域科学家的参考来源。
{"title":"Rela2x: Analytic and automatic NMR relaxation theory","authors":"Perttu Hilla,&nbsp;Juha Vaara","doi":"10.1016/j.jmr.2024.107828","DOIUrl":"10.1016/j.jmr.2024.107828","url":null,"abstract":"<div><div>Spin relaxation is modelled using the so-called relaxation superoperator <span><math><mover><mrow><mover><mrow><mi>Γ</mi></mrow><mrow><mo>ˆ</mo></mrow></mover></mrow><mrow><mo>ˆ</mo></mrow></mover></math></span>. Analytic forms of <span><math><mover><mrow><mover><mrow><mi>Γ</mi></mrow><mrow><mo>ˆ</mo></mrow></mover></mrow><mrow><mo>ˆ</mo></mrow></mover></math></span> have been derived in the literature in the simplest cases of one- or two-spin systems, with <span><math><mrow><mi>S</mi><mo>=</mo><mfrac><mrow><mn>1</mn></mrow><mrow><mn>2</mn></mrow></mfrac></mrow></math></span> nuclei and no more than two different simultaneous relaxation mechanisms involved. Beyond that, for systems of more than two spins, with <span><math><mrow><mi>S</mi><mo>&gt;</mo><mfrac><mrow><mn>1</mn></mrow><mrow><mn>2</mn></mrow></mfrac></mrow></math></span> and/or multiple relaxation mechanisms at play, the derivations become notoriously complicated, which is why analytic relaxation theory has mostly been considered a dead end. Instead, numerical methods of constructing <span><math><mover><mrow><mover><mrow><mi>Γ</mi></mrow><mrow><mo>ˆ</mo></mrow></mover></mrow><mrow><mo>ˆ</mo></mrow></mover></math></span> have been popular. However, they lack some of the physical, chemical and pedagogical insight that can be provided by analytic expressions. To this end, we present a general, interactive and freely available Python programme, named <span>Rela<sup>2</sup>x</span>, to automatically compute the analytic matrix representation of <span><math><mover><mrow><mover><mrow><mi>Γ</mi></mrow><mrow><mo>ˆ</mo></mrow></mover></mrow><mrow><mo>ˆ</mo></mrow></mover></math></span> for high-field NMR. Tools to analyse, approximate and visualize <span><math><mover><mrow><mover><mrow><mi>Γ</mi></mrow><mrow><mo>ˆ</mo></mrow></mover></mrow><mrow><mo>ˆ</mo></mrow></mover></math></span> are built into <span>Rela<sup>2</sup>x</span>. As a demonstration of the functionality, <span><math><mover><mrow><mover><mrow><mi>Γ</mi></mrow><mrow><mo>ˆ</mo></mrow></mover></mrow><mrow><mo>ˆ</mo></mrow></mover></math></span> is presented both for the familiar dipole–dipole coupled <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H-<span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H spin system and for more complicated <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H-<sup>14</sup>N and <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H-<sup>13</sup>C-<sup>14</sup>N systems with dipole–dipole coupling, chemical shift anisotropy and quadrupole interaction. We envision that the code will provide much-needed clarity in the form of a helpful tool for the study of relaxation effects, and constitute a reference source for scientists in the field of NMR.</div></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":"372 ","pages":"Article 107828"},"PeriodicalIF":2.0,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143019074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cryogenic sample eject system for electron paramagnetic resonance spectrometers 电子顺磁共振波谱仪低温样品喷射系统。
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-01-01 DOI: 10.1016/j.jmr.2024.107823
Karl Rieger, Joshua Hoy, Timothy J. Keller, Thorsten Maly
We present a fully automated cryogenic sample insertion and ejection system for use with low-temperature EPR probes. We show how the system can be implemented on a conventional EPR spectrometer and that ejection and insertion is reliably possible at temperatures down to 10 K. Furthermore, we investigate the glass properties of a 0.1 mM sample of TEMPO in d8-glycerol/D2O (25/75, v/v) by measuring the electron phase memory time Tm in addition to determining the effective spin concentration from a PELDOR/DEER background trace. These experiments were done either using the sample eject system or samples that were manually flash frozen. We show that using the ejection system we can consistently obtain a better glass matrix as indicated by the longer Tm times and the lower effective concentrations.
我们提出了一种全自动低温样品插入和喷射系统,用于低温EPR探针。我们展示了该系统如何在传统的EPR光谱仪上实现,并且在低至10 K的温度下可靠地进行弹射和插入。此外,我们研究了0.1 mM的TEMPO样品在d8-甘油/D2O (25/75, v/v)中的玻璃性质,除了通过PELDOR/DEER背景痕量测定有效自旋浓度外,还通过测量电子相记忆时间Tm。这些实验要么使用样品弹出系统,要么使用手动快速冷冻的样品。我们表明,使用喷射系统,我们可以始终如一地获得更好的玻璃基体,这表明了较长的Tm时间和较低的有效浓度。
{"title":"Cryogenic sample eject system for electron paramagnetic resonance spectrometers","authors":"Karl Rieger,&nbsp;Joshua Hoy,&nbsp;Timothy J. Keller,&nbsp;Thorsten Maly","doi":"10.1016/j.jmr.2024.107823","DOIUrl":"10.1016/j.jmr.2024.107823","url":null,"abstract":"<div><div>We present a fully automated cryogenic sample insertion and ejection system for use with low-temperature EPR probes. We show how the system can be implemented on a conventional EPR spectrometer and that ejection and insertion is reliably possible at temperatures down to 10 K. Furthermore, we investigate the glass properties of a 0.1 mM sample of TEMPO in d<sub>8</sub>-glycerol/D<sub>2</sub>O (25/75, v/v) by measuring the electron phase memory time T<sub>m</sub> in addition to determining the effective spin concentration from a PELDOR/DEER background trace. These experiments were done either using the sample eject system or samples that were manually flash frozen. We show that using the ejection system we can consistently obtain a better glass matrix as indicated by the longer T<sub>m</sub> times and the lower effective concentrations.</div></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":"370 ","pages":"Article 107823"},"PeriodicalIF":2.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142873696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Homonuclear decoupled INADEQUATE NMR methods with improved sensitivity and resolution in solid-state NMR 同核去耦 INADEQUATE NMR 方法,提高了固态 NMR 的灵敏度和分辨率。
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-01-01 DOI: 10.1016/j.jmr.2024.107822
Yury G. Kolyagin , Julien Trébosc , Koffi Jean Baptiste Alloko , Olivier Lafon , Jean-Paul Amoureux
The two-dimensional (2D) refocused INADEQUATE NMR experiment, which correlates double-quantum (DQ) and single-quantum (SQ) coherences, is widely used to probe the chemical connectivities in solids. Nevertheless, the multiplets along the F2 dimension reduce the resolution and sensitivity of this experiment. The Composite-Refocusing (CR) technique with two excitation pulses has been proposed to suppress these multiplets in 2D INADEQUATE spectra of liquids. Recently (Kolyagin et al., J. Phys. Chem. Lett., 13 (2022) 10793), we showed that this technique can also be applied to suppress doublets in 2D 29Si INADEQUATE spectra of 29Si-enriched zeolites, which resulted in improved sensitivity and resolution. We investigate here how this INADEQUATE-CR scheme can also be applied for two other spin-1/2 isotopes: 13C and 31P. We also demonstrate the possibility to accelerate the acquisition of these 2D INADEQUATE-CR spectra with a very simple bi-exponential non-uniform sampling (NUS). For instance, in the case of 31P nuclei in SnP2O7, the use of the INADEQUATE-CR method with NUS yields a 7.5-fold reduction in experimental time with a simultaneous 1.4–1.5 gain in resolution with respect to a conventional INADEQUATE acquisition. Furthermore, we analyze the origins of the possible artifacts in these 2D spectra, including mismatching between J-coupling constants and refocusing delays, differences in relaxation times, coupling with a proton bath, and spin systems containing multiple identical nuclei. Based on this analysis, we introduce a new z-filtered INADEQUATE-CR version, which produces artifact-free 2D spectra, even in the presence of several distinct J-couplings and relaxation times or for multi-spin systems, and notably samples with high proton density.
二维(2D)重聚焦的不充分核磁共振实验,将双量子(DQ)和单量子(SQ)相干性联系在一起,被广泛用于探测固体中的化学连通性。然而,沿F2维的多重波降低了本实验的分辨率和灵敏度。为了抑制液体二维不充分光谱中的多重重聚焦现象,提出了双激发脉冲复合重聚焦(CR)技术。最近(Kolyagin et al., J. Phys.)化学。列托人。, 13(2022) 10793),我们发现该技术也可以应用于抑制29Si富沸石二维29Si不充分光谱中的双峰,从而提高了灵敏度和分辨率。我们在这里研究了这种insufficiate - cr方案如何也适用于另外两种自旋为1/2的同位素:13C和31P。我们还证明了用非常简单的双指数非均匀采样(NUS)加速获取这些二维indue - cr光谱的可能性。例如,在SnP2O7中的31P核的情况下,与传统的不充分获取相比,使用NUS的insufficiable - cr方法可以使实验时间减少7.5倍,同时分辨率提高1.4-1.5倍。此外,我们还分析了这些二维光谱中可能的伪影的来源,包括j耦合常数和重聚焦延迟之间的不匹配,弛豫时间的差异,与质子浴的耦合以及包含多个相同原子核的自旋系统。基于这一分析,我们引入了一种新的z-滤波的in充分- cr版本,即使存在几个不同的j耦合和弛豫时间或多自旋系统,特别是具有高质子密度的样品,也能产生无伪影的二维光谱。
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引用次数: 0
Physics-guided multi-dimensional scan optimization and quasi-steady-state reconstruction to enhance CEST MRI sensitivity efficiency and quantification accuracy 以物理为指导的多维扫描优化和准稳态重建,提高 CEST MRI 的灵敏度效率和量化准确性。
IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-01-01 DOI: 10.1016/j.jmr.2024.107821
Phillip Zhe Sun
Chemical exchange saturation transfer (CEST) MRI has become increasingly utilized for detecting dilute labile protons and characterizing microenvironment properties. However, the CEST MRI effect is only a few percent, and there is a need for a systematic approach to optimize scan parameters for sensitive and accurate CEST quantification. We propose multi-dimensional adjustments of key parameters such as the repetition time (TR) and RF duty cycle to optimize CEST MRI sensitivity per unit of time and utilization of quasi-steady-state (QUASS) reconstruction to recover the full CEST effect during postprocessing. Our work herein derived the CEST effect based on the generalized spin-lock CEST model and determined the interdependency of the optimal RF duty cycle and TR, showing the optimal TR decreases with the RF duty cycle but plateaus beyond 60–80 %. The accuracy of the solution was validated with both numerical simulations and CEST MRI experiments on a dual pH creatine gel phantom. The desired equilibrium CEST effect was further reconstructed with the QUASS algorithm from the optimized CEST MRI scan. In summary, our study establishes a workflow for CEST MRI scan optimization and postprocessing analysis, providing a framework to boost both the sensitivity of CEST MRI scans and the accuracy of CEST quantification. This approach holds promise for future in vivo validation and translation.
化学交换饱和转移(CEST) MRI越来越多地用于检测稀不稳定质子和表征微环境特性。然而,CEST MRI的效果只有百分之几,需要系统的方法来优化扫描参数,以实现CEST的敏感和准确量化。我们提出对重复时间(TR)和射频占空比等关键参数进行多维度调整,以优化CEST MRI单位时间的灵敏度,并利用准稳态(QUASS)重建在后处理过程中恢复CEST的全部效果。本文基于广义自旋锁定CEST模型推导了CEST效应,并确定了最佳射频占空比与TR的相互依赖性,表明最佳TR随射频占空比减小,但在60- 80%以上趋于稳定。通过数值模拟和双pH肌酸凝胶模体的CEST MRI实验验证了该溶液的准确性。利用优化后的CEST MRI扫描图像,用QUASS算法重建理想的平衡CEST效果。总之,我们的研究建立了CEST MRI扫描优化和后处理分析的工作流程,为提高CEST MRI扫描的灵敏度和CEST量化的准确性提供了一个框架。这种方法有望在未来的体内验证和翻译。
{"title":"Physics-guided multi-dimensional scan optimization and quasi-steady-state reconstruction to enhance CEST MRI sensitivity efficiency and quantification accuracy","authors":"Phillip Zhe Sun","doi":"10.1016/j.jmr.2024.107821","DOIUrl":"10.1016/j.jmr.2024.107821","url":null,"abstract":"<div><div>Chemical exchange saturation transfer (CEST) MRI has become increasingly utilized for detecting dilute labile protons and characterizing microenvironment properties. However, the CEST MRI effect is only a few percent, and there is a need for a systematic approach to optimize scan parameters for sensitive and accurate CEST quantification. We propose multi-dimensional adjustments of key parameters such as the repetition time (TR) and RF duty cycle to optimize CEST MRI sensitivity per unit of time and utilization of quasi-steady-state (QUASS) reconstruction to recover the full CEST effect during postprocessing. Our work herein derived the CEST effect based on the generalized spin-lock CEST model and determined the interdependency of the optimal RF duty cycle and TR, showing the optimal TR decreases with the RF duty cycle but plateaus beyond 60–80 %. The accuracy of the solution was validated with both numerical simulations and CEST MRI experiments on a dual pH creatine gel phantom. The desired equilibrium CEST effect was further reconstructed with the QUASS algorithm from the optimized CEST MRI scan. In summary, our study establishes a workflow for CEST MRI scan optimization and postprocessing analysis, providing a framework to boost both the sensitivity of CEST MRI scans and the accuracy of CEST quantification. This approach holds promise for future in vivo validation and translation.</div></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":"370 ","pages":"Article 107821"},"PeriodicalIF":2.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142848664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Journal of magnetic resonance
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