NMR signal processing,prediction, and structure verification with machine learning techniques

Machine learning (ML) methods have been present in the field of NMR since decades, but it has experienced a tremendous growth in the last few years, especially thanks to the emergence of deep learning (DL) techniques taking advantage of the increased amounts of data and available computer power. These algorithms are successfully employed for classification, regression, clustering, or dimensionality reduction tasks of large data sets and have been intensively applied in different areas of NMR including metabonomics, clinical diagnosis, or relaxometry. In this article, we concentrate on the various applications of ML/DL in the areas of NMR signal processing and analysis of small molecules, including automatic structure verification and prediction of NMR observables in solution.     

层次分析法一致性指标的临界值研究

层次分析法中一致性检验的显著性水平(即判断矩阵偏离一致性的程度)问题在已有研究文献中尚未得到很好的解决。论文在现有一致性指标CI基础上,从随机过程的视角,采用蒙特卡罗模拟法构造一致性指标的随机样本,根据样本确定了显著性水平为0.05和0.01情形下对应的一致性指标的临界值,为评价和调整判断矩阵提供了理论标准。同时,本研究能够确定判断矩阵偏离一致性的程度,并给出决策制定的显著性水平。     

Experimental and numerical analysis of a sphere falling into a viscous fluid

The experimental and numerical analysis of spheres falling into viscous flows is considered. The physical model is built using a set of silicone and glass spheres falling into oil and water. The rigid‐body trajectory of the sphere and the free surface evolution are obtained from videos. The numerical results are obtained using two different finite element codes. The first code uses a fractional step approach with adaptive meshes and time‐step sizes whereas the second code uses a monolithic fully coupled fixed‐mesh technique. The results exhibit a good comparison between both numerical techniques and with the experiments. Copyright © 2011 John Wiley & Sons, Ltd.     

Numerical Simulation of Ferrofluid Flow for Subsurface Environmental Engineering Applications

Ferrofluids are suspensions of magnetic particles of diameter approximately 10nm stabilized by surfactants in carrier liquids. The large magnetic susceptibility of ferrofluids allows the mobilization of ferrofluid through permeable rock and soil by the application of strong external magnetic fields. We have developed simulation capabilities for both miscible and immiscible conceptualizations of ferrofluid flow through porous media in response to magnetic forces arising from the magnetic field of a rectangular permanent magnet. The flow of ferrofluid is caused by the magnetization of the particles and their attraction toward a magnet, regardless of the orientation of the magnet. The steps involved in calculating the flow of ferrofluid are (1) calculation of the external magnetic field, (2) calculation of the gradient of the external magnetic field, (3) calculation of the magnetization of the ferrofluid, and (4) assembly of the magnetic body force term and addition of this term to the standard pressure gradient and gravity force terms. We compare numerical simulations to laboratory measurements of the magnetic field, fluid pressures, and the twodimensional flow of ferrofluid to demonstrate the applicability of the methods coded in the numerical simulators. We present an example of the use of the simulator for a fieldscale application of ferrofluids for barrier verification.     

Radial distribution of dose within heavy charged particle tracks – Models and experimental verification using LiF:Mg,Cu,P TL detectors

A new method of experimental verification of radial dose distribution models using solid state thermoluminescent (TL) detectors LiF:Mg,Cu,P has been recently proposed. In this work the method was applied to verify the spatial distribution of energy deposition within a single ¹³¹Xe ion track. Detectors were irradiated at the Department of Physics of the University of Jyväskylä, Finland. The obtained results have been compared with theoretical data, calculated according to the Zhang et al., Cucinotta et al. and Geiss et al. radial dose distribution (RDD) models. At the lowest dose range the Zhang et al. RDD model exhibited the best agreement as compared to experimental data. In the intermediate dose range, up to 10⁴ Gy, the best agreement was found for the RDD model of Cucinotta et al. The probability of occurrence of doses higher than 10⁴ Gy within a single ¹³¹Xe ion track was found to be lower than predicted by all the studied RDD models. This may be a result of diffusion of the charge, which is then captured by TL-related trapping sites, at the distances up to dozens of nanometers from the ionization site.     

基于半物理仿真平台的激光惯导算法验证方法

传统车载激光惯导算法验证方式需要消耗大量的人力物力,而且算法性能的评估结果受各种外界因素影响较大,针对上述问题,提出基于实验室半物理仿真平台的激光惯导算法验证方法,并搭建了该仿真平台。研究表明,基于实验室半物理仿真平台的激光惯导算法验证方法相比传统算法验证方法具有快捷、简单、准确、客观等诸多优点。     

有限电导率模块在THz折叠波导行波管模拟中的验证和确认

采用与同类商业软件比对的方法,在THz折叠波导行波管算例中对自编NEPTUNE3D程序的有限电导率模块进行有效验证和确认,包括冷腔损耗与计及损耗的热腔增益。比对结果表明:冷腔损耗计算相对误差在3%~4%左右,计及损耗的热腔最佳增益相对误差及最佳工作电压漂移相对误差均在2%左右。通过不同软件、冷腔损耗与热腔增益的比对,验证了有限电导率模块正确性和可靠性。此外,还对加工因素导致结构参数变化对冷腔损耗特性影响,做了规律性讨论。     

控制图在检测实验室设备期间核查中的应用

探讨了统计控制图在检测实验室一些易漂移设备期间核查中的应用。以天平的期间核查为例,利用20组观测数据绘制控制图,得到X图、R图、S图,并结合X–R图分析核查天平的状态。分析结果表明,将统计用控制图应用于检测实验室仪器期间核查可以随时掌握仪器设备校准状态是否发生变化,该法简单易行。     

Multi-sampling and filtering technology of IRFPA

In order to overcome the drawbacks of low SNR of IR (infrared) images and resolve the problem that widely used 2D-TDI (two dimensional time delay integration) algorithm could only be applied to static or slow-moving targets, the application of multi-sampling and filtering technology is discussed in this paper. The technology adopted the method of sampling the same pixel repeatedly in one image which ensured that it could be applied to fast-moving targets and lowered random noise of IR images in the meantime. Both the images effects and the experimental data show that multi-sampling and filtering technology of infrared focal plane array (IRFPA) have the same ability of improving SNR (signal noise ratio) of IR images as the 2D-TDI algorithm which can raise the SNR of IR images to times of the original ones (m equals to the sampling times at the same pixel), and the experimental result also proves that the technology can be applied to all moving targets.     

信息屏障技术的示范装置——能谱遮盖控制器

能谱遮盖控制器是信息屏障技术的示范装置，意在通过简单的实例说明信息屏障技术的双重作用以及为了实现这些作用所必需满足的基本设计要求，为该技术的深入研究奠定基础.简要介绍了样机的作用、设计要素和所采用的信息屏障措施.既要考虑到核查技术的有效性，又要尽可能堵塞各种泄密途径，同时还要使系统的设计信息公开化，使得核查人员能够通过系统设计认证，增加对核查结果的信任度. 关键词： 信息屏障 能谱遮盖控制器 核查技术