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Adaptive design of an X-ray magnetic circular dichroism spectroscopy experiment with Gaussian process modelling

查看全文 作　　者：Tetsuro [1,2,3]Ueno;Hideitsu [4]Hino;Ai [2]Hashimoto;Yasuo [2]Takeichi;Masahiro [5]Sawada;Kanta [2,3,6]Ono 高影响力作者 机构地区：[1]Quantum Beam Science Research Directorate,National Institutes for Quantum and Radiological Science and Technology,1-1-1 Koto,Sayo,Hyogo 679-5148,Japan;[2]Institute of Materials Structure Science,High Energy Accelerator Research Organization,1-1 Oho,Tsukuba,Ibaraki 305-0801,Japan;[3]Elements Strategy Initiative Center for Magnetic Materials,Research Center for Magnetic and Spintronic Materials,National Institute for Materials Science,1-2-1 Sengen,Tsukuba,Ibaraki 305-0047,Japan;[4]Department of Computer Science,University of Tsukuba,1-1-1 Tennodai,Tsukuba,Ibaraki 305-8573,Japan;[5]Hiroshima Synchrotron Radiation Center,Hiroshima University,2-313 Kagamiyama,Higashihiroshima,Hiroshima 739-0046,Japan;[6]Center for Materials Research by Information Integration(CMI2),Research and Services Division of Materials Data and Integrated System(MaDIS),National Institute for Materials Science(NIMS),1-2-1 Sengen,Tsukuba,Ibaraki 305-0047,Japan高影响力机构 出　　处：《npj Computational Materials》索引2018年第1期,共8页高影响力期刊 基　　金：The STXM experiment was performed with the approval of the Photon Factory Program Advisory Committee(Proposal No.2015MP004);The XAS and XMCD experiments were performed at HSRC with the approval of the Proposal Assessing Committee(Proposal No.11-B-14);T.U.acknowledges the support of JSPS KAKENHI Grant Number 15K17458.H.H.is supported by JSPS KAKENHI Grant Numbers 16K16108 and 25120011. 摘　　要：Spectroscopy is a widely used experimental technique,and enhancing its efficiency can have a strong impact on materials research.We propose an adaptive design for spectroscopy experiments that uses a machine learning technique to improve efficiency.We examined X-ray magnetic circular dichroism(XMCD)spectroscopy for the applicability of a machine learning technique to spectroscopy.An XMCD spectrum was predicted by Gaussian process modelling with learning of an experimental spectrum using a limited number of observed data points.Adaptive sampling of data points with maximum variance of the predicted spectrum successfully reduced the total data points for the evaluation of magnetic moments while providing the required accuracy.The present method reduces the time and cost for XMCD spectroscopy and has potential applicability to various spectroscopies. 关 键 词：SPECTROSCOPY CIRCULAR SPECTROSCOPY
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