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DEER Study of Spatial Arrangement of Spin-Labeled Diclofenac in Lipid Bilayers of Different Composition 自旋标记双氯芬酸在不同成分脂质双分子层中的空间排列 DEER 研究
IF 1 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-07-02 DOI: 10.1007/s00723-024-01674-8
Anna S. Kashnik, Anastasiya N. Atnyukova, Denis S. Baranov, Sergei A. Dzuba

Diclofenac is a non-steroidal anti-inflammatory drug (NSAID). Here, we use double electron–electron resonance (DEER, also known as PELDOR) to study the interaction of spin-labeled diclofenac (diclofenac-SL) with three types of model membranes consisting of palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), an equimolar mixture of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), and this mixture with the addition of 20 mol% cholesterol. The results suggest that lipid-mediated lateral clustering of diclofenac-SL molecules occurs in all cases. For the POPC bilayer, alternative clustering takes place in two opposite leaflets, with random distribution of the molecules within the clusters. For DOPC/DPPC and DOPC/DPPC/cholesterol bilayers, diclofenac-SL molecules are separated by a distance of at least 1.4 nm. DOPC/DPPC/cholesterol bilayers are known to form nanoscale liquid disordered and liquid ordered lateral structures, the latter called lipid rafts. For this case, diclofenac-SL molecules were found to be captured by lipid rafts, forming a quasi-regular two-dimensional substructure in them with a “superlattice” parameter of ~ 3.0 nm.

双氯芬酸是一种非甾体抗炎药(NSAID)。在这里,我们利用双电子-电子共振(DEER,又称 PELDOR)研究了自旋标记的双氯芬酸(diclofenac-SL)与三种模型膜的相互作用,这三种膜包括棕榈酰-2-油酰-sn-甘油-3-磷酸胆碱(POPC)、1,2-二棕榈酰-sn-甘油-3-磷酸胆碱(DPPC)和 1,2-二油酰-sn-甘油-3-磷酸胆碱(DOPC)的等摩尔混合物,以及添加 20 摩尔%胆固醇的该混合物。结果表明,在所有情况下,双氯芬酸-SL 分子都会发生脂质介导的横向聚集。对于 POPC 双层,替代聚类发生在两个相对的小叶中,分子在聚类中随机分布。在 DOPC/DPPC 和 DOPC/DPPC/ 胆固醇双分子层中,双氯芬酸-SL 分子之间的距离至少为 1.4 nm。已知 DOPC/DPPC/ 胆固醇双层膜可形成纳米级的液态无序和液态有序横向结构,后者称为脂筏。在这种情况下,双氯芬酸-SL 分子被脂筏捕获,在其中形成准规则的二维子结构,其 "超晶格 "参数约为 3.0 nm。
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引用次数: 0
Crossover to XXZ Chain Spin Liquid in the Frustrated Quantum Magnet Cs $$_2$$ CoCl $$_4$$ 受挫量子磁体 Cs $$_2$$ CoCl $$_4$$ 中向 XXZ 链自旋液体的跨越
IF 1 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-06-27 DOI: 10.1007/s00723-024-01669-5
T. A. Soldatov, V. S. Edelman, A. I. Smirnov

We study 25–120 GHz electron spin resonance in a quasi-two-dimensional (S=) 3/2 antiferromagnet on an isosceles triangular lattice Cs(_2)CoCl(_4). Due to the frustration of the exchange interaction along the lateral sides of the triangles, the exchange network may be viewed as a quasi-one-dimensional system of weakly interacting chains. The strong single-ion anisotropy of Co(^{2+}) allows a pseudospin (s=) 1/2 formulation of the problem. We observe in experiments a well-pronounced temperature crossover from the ESR of individual pseudospins with a g-factor of 3.3 (corresponding well to individual pseudospins s=1/2) to ESR spectrum shifted strongly down in frequency at the temperature range below 1 K. This shifted ESR spectrum corresponds well to the singularity at the lower boundary of the quasi-spinon continuum of an XXZ spin chain in a transverse field, calculated in theory by Bruognolo et al., in Phys Rev B 94:085136, 2016 and by Laurell et al., in Phys Rev Lett 127:037201, 2021.

我们研究了等腰三角形晶格 Cs(_2)CoCl(_4) 上准二维 (S=) 3/2 反铁磁体中的 25-120 GHz 电子自旋共振。由于沿三角形侧边的交换相互作用受挫,交换网络可以被看作是一个由弱相互作用链组成的准一维系统。Co(^{2+}) 的强单离子各向异性使得我们可以用 pseudospin (s=) 1/2来表述这个问题。我们在实验中观察到,在低于 1 K 的温度范围内,从 g 因子为 3.3 的单个伪自旋的 ESR(与单个 s=1/2 的伪自旋完全对应)到频率强烈下移的 ESR 谱,出现了明显的温度交叉。这种下移的 ESR 谱与 Bruognolo 等人在横向场中计算出的 XXZ 自旋链的准自旋连续体的下边界奇点完全对应、B 94:085136, 2016》和 Laurell 等人在《Phys Rev Lett 127:037201, 2021》中的理论计算。
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引用次数: 0
Impact of Porous Matrix Morphology on the Phase Diagrams in the GaInSn Alloy Under Nanoconfinement 多孔基质形态对纳米强化下 GaInSn 合金相图的影响
IF 1 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-06-26 DOI: 10.1007/s00723-024-01672-w
A. A. Vasilev, D. Yu. Nefedov, E. V. Charnaya, Yu. A. Kumzerov, A. V. Fokin

Gallium alloys are widespread materials in microelectronics and are promising as components of nanocomposites for using in soft robotics, wearable electronics, and sensors. Here, we present NMR studies of the impact of a particular nanoconfinement on the phase diagram for the GaInSn eutectic alloy in a porous Al2O3 ceramic template with the middle pore size 11 nm. Measurements of the NMR spectra and Knight shifts were carried out for 71Ga, 69Ga, and 115In isotopes from 180 to 310 K. The precipitation of gallium-rich segregates with crystalline structures of α- and β-Ga was found at cooling. The evolution of the NMR lines during cooling and warming evidenced the occurrence of the liquid–liquid-phase transition in the melt fraction with pronounced amount of indium. The results obtained for the GaInSn alloy embedded into the porous aluminum oxide ceramic were found to differ remarkably from the phase diagrams of the alloy confined within silica opal and glass porous matrices.

镓合金是微电子学中广泛使用的材料,作为纳米复合材料的成分,它在软机器人、可穿戴电子设备和传感器中的应用前景广阔。在此,我们就特定纳米细化对中间孔径为 11 纳米的多孔 Al2O3 陶瓷模板中 GaInSn 共晶合金相图的影响进行了核磁共振研究。在 180 至 310 K 范围内,对 71Ga、69Ga 和 115In 同位素进行了核磁共振波谱和 Knight 移位测量。冷却和升温过程中核磁共振谱线的变化证明,在含有大量铟的熔体部分发生了液-液相转变。嵌入多孔氧化铝陶瓷中的 GaInSn 合金的研究结果与嵌入硅蛋白石和玻璃多孔基质中的合金相图有明显不同。
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引用次数: 0
Designing Gradient Coils Considering the Ferromagnetic Effect for a Movable Permanent MRI System 为可移动永久磁共振成像系统设计考虑铁磁效应的梯度线圈
IF 1 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-06-19 DOI: 10.1007/s00723-024-01664-w
Jiamin Wu, Zheng Xu, Yanhe Zhu, Yucheng He

The gradient coils represent an indispensable constituent within magnetic resonance imaging systems. Their performance significantly impacts the quality of images, particularly the nonlinearity of the gradient magnetic field. Due to the presence of ferromagnetic materials surrounding the gradient coil in the permanent magnet system, the magnetic field of the gradient coil experiences influence. Consideration must be given to ferromagnetic materials during the design phase. The objective of this study is to design gradient coils that mitigates the impact of ferromagnetic materials on gradient field linearity. In this paper, the original coil structure is formulated utilizing the discrete trajectory method, while introducing mirrored current to elucidate the effects of ferromagnetic material. Through the integration of these two methods, gradient coil structures with excellent linearity are achieved. Ultimately, the optimal gradient coils are fabricated, and computational as well as experimental findings demonstrate concordance between measured nonlinear degree and efficiency of the gradient coils with theoretical calculations in the presence of ferromagnetic materials.

梯度线圈是磁共振成像系统中不可或缺的组成部分。它们的性能对图像质量有重大影响,特别是梯度磁场的非线性。由于永磁系统中梯度线圈周围存在铁磁材料,梯度线圈的磁场会受到影响。在设计阶段必须考虑到铁磁材料。本研究的目的是设计能减轻铁磁材料对梯度磁场线性影响的梯度线圈。本文利用离散轨迹法制定了原始线圈结构,同时引入镜像电流来阐明铁磁材料的影响。通过整合这两种方法,实现了线性度极佳的梯度线圈结构。最终,最佳梯度线圈被制造出来,计算和实验结果表明,在铁磁材料存在的情况下,梯度线圈的非线性度和效率与理论计算结果一致。
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引用次数: 0
A New Deep Learning Framework for Accurate Intracranial Brain Hemorrhage Detection and Classification Using Real-Time Collected NCCT Images 利用实时采集的 NCCT 图像准确检测和分类颅内脑出血的新型深度学习框架
IF 1 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-06-13 DOI: 10.1007/s00723-024-01661-z
Simarjeet Kaur, Amar Singh

Brain hemorrhage is a critical medical condition that is likely to cause long-term disabilities and death. Timely and precise emergency care, incorporating the accurate interpretation of computed tomography (CT) images, plays a crucial role in the effective management of a hemorrhagic stroke. However, conventional artificial intelligence methods are capable enough to detect the presence or absence of hemorrhage but fail to detect multiple types of hemorrhage with high accuracy. To address this, the paper introduces an innovative Deep Learning based approach that automatically detects, segments, and classifies subtypes of intracranial hemorrhages. The proposed model is trained and evaluated on two different datasets. It is initially trained on a dataset of CT images from the Radiological Society of North America (RSNA) brain CT hemorrhage database, which contained 752,803 head non-contrast computer tomography images obtained from 2,200 patients. Furthermore, the model's performance is validated using a real-time CT dataset collected from a diagnostic lab, comprising 15,000 CT scan images from 176 patients. The proposed model surpasses standard benchmarks for detection and classification, achieving exceptional metrics. It showcases overall segmentation accuracy with a Dice score and Jaccard Index of 0.99 and 0.88 respectively, while the classification metrics include an accuracy of 0.99, precision, recall, and F1 score of 0.97, 0.98, and 0.97 respectively. When two expert radiologists independently assessed the predicted hemorrhage locations and subtypes, ensuring uniform specificity levels, they determined the observed rate of false positives per patient was less. These results validate its applicability as a dependable clinical decision support tool.

脑出血是一种可能导致长期残疾和死亡的危重病症。及时准确的急救护理,包括对计算机断层扫描(CT)图像的准确解读,在有效处理出血性中风中发挥着至关重要的作用。然而,传统的人工智能方法足以检测是否存在出血,但却无法高精度地检测多种类型的出血。为解决这一问题,本文介绍了一种基于深度学习的创新方法,可自动检测、分割和分类颅内出血的亚型。本文提出的模型在两个不同的数据集上进行了训练和评估。它最初是在来自北美放射学会(RSNA)脑 CT 出血数据库的 CT 图像数据集上进行训练的,该数据集包含从 2,200 名患者处获得的 752,803 张头部非对比计算机断层扫描图像。此外,该模型的性能还得到了诊断实验室实时 CT 数据集的验证,该数据集包含来自 176 名患者的 15,000 张 CT 扫描图像。所提出的模型超越了检测和分类的标准基准,达到了卓越的指标。它展示了整体分割准确性,Dice 分数和 Jaccard 指数分别为 0.99 和 0.88,而分类指标包括准确性 0.99,精确度、召回率和 F1 分数分别为 0.97、0.98 和 0.97。两位放射科专家在确保特异性水平一致的情况下,对预测的出血位置和亚型进行了独立评估,结果发现每位患者的假阳性率较低。这些结果验证了它作为可靠的临床决策支持工具的适用性。
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引用次数: 0
Similarities and Differences in the Effect of Dipole–Dipole and Exchange Interactions on the Shape of the EPR Spectrum of Dilute Solutions of Paramagnetic Particles 偶极-偶极和交换相互作用对顺磁性粒子稀释溶液 EPR 波谱形状影响的异同
IF 1 4区 物理与天体物理 Q4 Physics and Astronomy Pub Date : 2024-06-07 DOI: 10.1007/s00723-024-01647-x
К.M. Salikhov
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引用次数: 0
NMR Spectroscopy as an Alternative Analytical Method for Biopolymers Without Chromophore: Example of Hyaluronic Acid in Dietary Supplements 核磁共振光谱法作为无色团生物聚合物的替代分析方法:以膳食补充剂中的透明质酸为例
IF 1 4区 物理与天体物理 Q4 Physics and Astronomy Pub Date : 2024-06-05 DOI: 10.1007/s00723-024-01663-x
Fabienne M. Lang, Klaudia Adels, Bernd W. K. Diehl, M. Schulze, Y. Monakhova
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引用次数: 0
Knee Model Construction Using Deep Neural Networks with Boundary Information for Local SAR Estimation 利用带边界信息的深度神经网络构建膝关节模型,用于局部合成孔径雷达估算
IF 1 4区 物理与天体物理 Q4 Physics and Astronomy Pub Date : 2024-06-03 DOI: 10.1007/s00723-024-01662-y
Liang Xiao, Hongjin Ren, Hangyu Zhou, Cangju Xing

The local specific absorption rate (SAR) is a key safety indicator in high-field MRI. Constructing a specific model for each patient is important for accurate estimation of local SAR. The aim of this study is to construct subject-specific knee models based on low-field images for realizing accurate local SAR estimation in high-field MRI systems (3T and 1.5T). The proposed method used two U-Net networks for tissue segmentation of knee joint and the classification results of the two networks were merged to generate the final models. Muscle has high dielectric properties and large volume, which have an important influence on the electromagnetic field distribution. To improve the accuracy of muscle segmentation, a U-Net making use of boundary information was used to segment muscle alone to overcome the problem of inhomogeneous intensity at the edge of the muscle region. Other tissues were segmented by another U-Net, which used a weighted loss function to mitigate the adverse influence of class imbalances between tissues. The proposed method was compared with other methods using manual delineation as the standard. Its muscle segmentation performance was better than that of the comparison methods. On the other hand, local SAR in 3T using models constructed by these methods was also evaluated through electromagnetic simulation separately. It was shown that the maximum SAR10g of the models constructed by the proposed method was much closer to that of manual delineation on the whole. These results validated the availability of the proposed method.

局部比吸收率(SAR)是高场磁共振成像的一个关键安全指标。为每位患者构建特定的模型对于准确估算局部 SAR 非常重要。本研究的目的是基于低场图像构建特定受试者的膝关节模型,以便在高场磁共振成像系统(3T 和 1.5T)中实现准确的局部 SAR 估计。所提出的方法使用两个 U-Net 网络对膝关节进行组织分割,并将两个网络的分类结果合并生成最终模型。肌肉的介电性能高、体积大,对电磁场分布有重要影响。为了提高肌肉分割的准确性,利用边界信息的 U-Net 对肌肉进行单独分割,以克服肌肉区域边缘强度不均匀的问题。其他组织由另一个 U-Net 分割,该 U-Net 使用加权损失函数来减轻组织间类别不平衡的不利影响。将所提出的方法与其他以人工划线为标准的方法进行了比较。其肌肉分割性能优于比较方法。另一方面,还通过电磁模拟分别评估了使用这些方法构建的模型在 3T 中的局部 SAR。结果表明,拟议方法构建的模型的最大 SAR10g 值总体上更接近人工划定的值。这些结果验证了拟议方法的可用性。
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引用次数: 0
Scavenger-Based Immobilized Rh and Ir Complexes in Hydrogenation of Propyne and Propene with Parahydrogen 丙炔和丙烯与对氢的加氢反应中基于清除剂的固定化 Rh 和 Ir 复合物
IF 1 4区 物理与天体物理 Q4 Physics and Astronomy Pub Date : 2024-05-22 DOI: 10.1007/s00723-024-01660-0
I. V. Skovpin, D. B. Burueva, L. Kovtunova, A. Nartova, R. Kvon, V. Bukhtiyarov, I. Koptyug
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引用次数: 0
PELDOR to the Metal: Cu(II)-Based Labels Put a New Spin on Distance Measurements PELDOR to the Metal:基于铜(II)的标签为距离测量注入了新的活力
IF 1 4区 物理与天体物理 Q4 Physics and Astronomy Pub Date : 2024-05-18 DOI: 10.1007/s00723-024-01658-8
Joshua Casto, Shramana Palit, Sunil Saxena

Eighty years ago, the advent of electron paramagnetic resonance (EPR) revolutionized our ability to observe the physical world of unpaired electron spins. The inception of EPR spawned multiple scientific areas with a focus on discerning the roles of paramagnetic metals and organic radicals in an array of processes and materials. More recently, the emergence of site-directed spin labeling combined with distance measurement technology and molecular modeling has harnessed the power of EPR, to ‘watch proteins move’. Spin labels have enabled the measurement of distance constraints and site-specific dynamics in biomolecules to provide rich details of structure and structural changes that are tightly linked to biological function. Historically, nitroxide radicals are the most common spin labels. However, decades of method development and technological innovation have created a plethora of spin label types to extend the reach of EPR throughout the realm of biophysics. In this review we overview recent developments that improve the sensitivity of distance measurements using Cu(II) labels. These achievements over the last three years promise advancements in the ability of EPR to measure structural and dynamical constraints beyond what is possible using common spin labels. First, we briefly discuss pulsed and continuous-wave EPR techniques that discern the coordination of Cu(II) to monitor spin-labeling efficiency and binding in biological environments. Next, we outline the bottlenecks that impact sensitivity in pulsed dipolar spectroscopy and the strategic steps taken to remove these bottlenecks to collect distance measurements in hours. More precisely, we focus on the fast-spin phase memory relaxation time, the broad EPR spectrum due to anisotropy, and orientational selectivity effects inherent to Cu(II). Finally, we showcase the versatile application of Cu(II) spin labels in biological systems and the advantages of Cu(II) in pulsed dipolar spectroscopy to access nanomolar protein concentrations.

八十年前,电子顺磁共振(EPR)的出现彻底改变了我们观察非配对电子自旋物理世界的能力。EPR 的出现催生了多个科学领域,其重点是辨别顺磁金属和有机自由基在一系列过程和材料中的作用。最近,位点定向自旋标签的出现与距离测量技术和分子建模相结合,利用了 EPR 的力量,"观察蛋白质的运动"。自旋标签能够测量生物分子中的距离限制和特定位点动态,提供与生物功能密切相关的结构和结构变化的丰富细节。从历史上看,亚硝基自由基是最常见的自旋标签。然而,数十年的方法开发和技术创新创造了大量自旋标签类型,将 EPR 的应用范围扩展到整个生物物理学领域。在这篇综述中,我们将概述使用 Cu(II) 标签提高距离测量灵敏度的最新进展。过去三年中取得的这些成就有望提升 EPR 测量结构和动态限制的能力,超越使用普通自旋标签所能达到的水平。首先,我们简要讨论了脉冲和连续波 EPR 技术,这些技术可以识别 Cu(II) 的配位,从而监测生物环境中的自旋标签效率和结合情况。接下来,我们概述了影响脉冲偶极光谱灵敏度的瓶颈,以及为消除这些瓶颈而采取的战略步骤,以便在数小时内收集距离测量结果。更确切地说,我们关注的重点是快速自旋相记忆弛豫时间、各向异性导致的宽 EPR 光谱以及铜(II)固有的取向选择性效应。最后,我们展示了 Cu(II)自旋标签在生物系统中的广泛应用,以及 Cu(II)在脉冲偶极光谱中获取纳摩尔级蛋白质浓度的优势。
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引用次数: 0
期刊
Applied Magnetic Resonance
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