46 Works

Data management and adoption of the FAIR principle; perspective from a research institution

mikiko tanifuji
オープンサイエンスに関する各種ポリシーやガイドラインが整備されつつある中で、研究ワークフローの形成と共に進む研究データの利活用に関するFAIR原則(Findable, Accessible, Interoperable and Reusable)への取り組みを、材料データプラットフォーム構築を例に紹介する。

Future perspective of DOI tracking - influence of science

mikiko tanifuji
At the 2017 Library Fair, Professor Syun Tutiya moderated a session involving all three partners in the CHORUS trial with JST and Chiba University. CHORUS is a not-for-profit, membership organization established in 2015 as a global service to monitor research output and open access. Since 2017 JST has become a CHORUS funder partner and seven institutions including Chiba University are subscribing. This session will explore the potential for a wider JST/CHORUS open-science framework in Japan’s...


Toshiya Ogiwara & Shigeo Tanuma

Calculations of Mean Escape Depths of Photoelectrons in Elemental Solids Excited by Linearly Polarized X-rays for High-Energy Photoelectron Spectroscopy

Shigeo Tanuma, Hideki YOSHIKAWA, Hiroshi SHINOTSUKA & Ryuichi Ueda
We have calculated mean escape depths (MEDs, D) of photoelectrons from Si, Cu, and Au excited by linearly polarized X-rays over the 50 to 10,000 eV energy range for high -energy photoelectron spectroscopy. These calculations were done with Monte Carlo methods using the values of electron inelastic mean free paths λ that were calculated by the relativistic full Penn algorithm and the Dirac-Hartree-Fock atomic potential for elastic scattering of electrons. In order to know the...

DICE common message format schema

We have defined a common metadata schema for research dataset distribution/exchange/storage, with features for not only system-to-system communication but also description of the datasets. The metadata were initially defined by a XML Schema, and has been converted into JSON Schema. The schema has a complex structure, which includes the dataset's bibliographic metadata as well as description of the dataset from the materials science viewpoint.

MDR metadata list

Materials Data Repository (MDR) stores and manages materials data using a metadata set implemented by referring to the DICE common message format schema, used for connecting one system of the data platform to another.

Reduction of the Ordered Magnetic Moment by Quantum Fluctuation in the Antiferromagnetic Spin-5 2 Dimer Compound FeVMoO7

Masashi Hase, James R. Hester, Kirrily C. Rule, Vladimir Yu. Pomjakushin, Akira Matsuo & Koichi Kindo
We investigated the magnetism of FeVMoO7 by performing magnetization, specific heat, electron spin resonance, and neutron diffraction experiments. We observed an antiferromagnetically ordered state below T_N = 10.8 K. We consider that the probable spin model is an interacting antiferromagnetic spin-5/2 dimer model where spin dimers are connected by interdimer interactions. The intradimer interaction was evaluated to be J = 10.5 +- 0.5 K. The magnitude of ordered magnetic moments is 4.00(7) mu_B at 4...

SuperMat: Construction of a linked annotated dataset from superconductors-related publications

Luca Foppiano, Sae DIEB, Akira Suzuki, Pedro Baptista de Castro, Suguru Iwasaki, Azusa Uzuki, Miren Garbine Esparza Echevarria, Yan Meng, Kensei Terashima, Laurent Romary, Yoshihiko Takano & masashi ishii
A growing number of papers are published in the area of superconducting materials science. However, novel text and data mining (TDM) processes are still needed to efficiently access and exploit this accumulated knowledge, paving the way towards data-driven materials design. Herein, we present SuperMat (Superconductor Materials), an annotated corpus of linked data derived from scientific publications on superconductors, which comprises 142 articles, 16052 entities, and 1398 links that are characterised into six categories: the names,...

Materials Data Platform overview: metadata, vocabulary, and repository

mikiko tanifuji
The development of advanced materials inherently rests on access to a distributed materials infrastructure and materials research data to fuel discovery and innovation. RDA aims to accelerate and facilitate research data sharing and exchange. Similarly, CODATA works to strengthen international science for the benefit of society by promoting improved scientific and technical data management and use. Given these complementary missions, this RDA IG and the CODATA TG will work together under the following statement in...


Toshiya Ogiwara & Shigeo Tanuma
InP/GaInAsP多層膜を用いて,AES深さ方向分析における深さ分解能の試料温度依存性について検討を行なった.試料温度は,0〜50℃(10℃間隔)およびー120,−20℃の8条件としてデプスプロファイルを取得した.スパッタリング条件は,イオン種:Ar,イオン加速電圧:1kV,測定したAugerピークはP LVV,In MNNである.その結果,深さ分解能は明確に試料の温度に依存し,温度が低くなるほど著しく向上することがわかった.また,深さ分解能と表面あれには相関関係がみられた.そして,深さ分解能を低下させる主要因は表面あれであると考えられる.

Combination of recommender system and single-particle diagnosis for accelerated discovery of novel nitrides

Yukinori Koyama, Atsuto Seko, Isao Tanaka, Shiro FUNAHASHI & Naoto HIROSAKI
Discovery of new compounds from wide chemical space is attractive for materials researchers. However, theoretical prediction and validation experiments have not been systematically integrated. Here, we demonstrate that a new combined approach is powerful to accelerate the discovery rate of new compounds significantly, which should be useful for exploration of wide chemical space in general. A recommender system for chemically relevant composition is constructed by machine learning of Inorganic Crystal Structure Database (ICSD) using chemical...

Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents

Atsushi Ishikawa, Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama & Masato Okada
We combined a data science-driven method with quantum chemistry calculations, and applied it to the battery electrolyte problem. We performed quantum chemistry calculations on the coordination energy (Ecoord) of five alkali metal ions (Li, Na, K, Rb, and Cs) to electrolyte solvent, which is intimately related to ion transfer at the electrolyte/electrode interface. Three regression methods, namely, multiple linear regression (MLR), least absolute shrinkage and selection operator (LASSO), and exhaustive search with linear regression (ES-LiR),...

Plasticity and microstructure of Zr–Cu–Al bulk metallic glasses

Golden Kumar, Tadakatsu OHKUBO, Toshiji Mukai & Kazuhiro Hono
A small variation in the composition of (Zr50Cu50)100−xAlx bulk metallic glasses (BMGs) results in a markedly different mechanical behavior. In contrary to the previous reports, no chemical or structural inhomogeneities were observed in the sample that exhibits a large plastic strain, indicating that the plasticity of Zr–Cu–Al BMGs is not inherently related to their microstructural features. The shear bands in plastic Zr47.5Cu47.5Al5 show localized nanocrystallization whereas the macroscopically brittle Zr45Cu45Al10 shows no indications of nanocrystallization...


taichi abe, Kiyoshi HASHIMOTO, Yumi Goto, Yukiko Sawada & Kiyomi Hirose
On Computational Phase Diagram Database, the Gibbs energy functions of the phases are accumulated in a form of TDB (Thermodynamic DataBase) files, which are obtained from the CALPHAD-type thermodynamic assessments. With the TDB files, various thermodynamic quantities, phase equilibria and phase diagrams can be calculated on commercial thermodynamic software packages. The current database includes more than 500 unary, binary, and higher-order systems.


mikiko tanifuji & Hideki YOSHIKAWA
材料分野でのデータ駆動型の材料研究の進展を受けて,物質 ・ 材料研究機構(National Institute for Materials Science, NIMS)は,材料データプラットフォームシステムの開発に 2017 年に着手し,2020年からサービス名 DICE として所内試験を開始した.DICE はオープンサイエンスに応えるデータ基盤であるとともに,データ駆動型研究の一つの手法であるマテリアル・インフォマティクスに利用する想定でデータを「つくる」「あつめる」「つかう」の三つを基本コンセプトとしている.そのため FAIR(Findable,Accessible,Interoperable,Reusable)なデータ流通基盤であることが必要であり,材料データベースや材料データリポジトリをオープンデータ基盤として再構築している.特に材料分野ではデータの質・量・安心を担保する必要があるため,FAIR につながる研究ワークフローの設計,構築も並行して実施した.本稿では実現可能な FAIR 原則に沿うデータプラットフォームとはどのようなものか.オープンサイエンスのフレームワークで実践する取り組みと課題として考察する.

IoT データ収集システムのデータアーキテクチャ

Shigeyuki MATSUNAMI, Asahiko Matsuda, Toyohiro Chikyow, Yoshitomo Harada & Hideki YOSHIKAWA
データ駆動型研究の進展に伴い,効率的かつ実用的なデータ収集の仕組みが求められている.物質・材料研究機構では,主に計測・プロセスデータを対象としたデータ収集システムを構築し運用を行っている.本システムでは非ネットワーク環境に置かれている実験装置の制御 PC 等に対して通信セキュリティを施したデバイスを装着させて,制御 PC を IoT 化させている.この PC からアップロードされたファイルは,XML スキーマに基づいて計測パラメータのメタデータが抽出され,データサーバで自動的にデータベース化される.本稿では主に材料科学分野での IoT 技術を活用したデータ集積の設計指針(データアーキテクチャー)について論じる.

Data for: Emergent ferromagnetism near three-quarters filling in twisted bilayer graphene

Aaron Sharpe, Eli Fox, Arthur Barnard, Joe Finney, Kenji Watanabe, Takashi Taniguchi, Marc Kastner & David Goldhaber-Gordon
This archive contains the data and Python code generating figures for the article "Emergent ferromagnetism near three-quarters filling in twisted bilayer graphene" by Aaron L. Sharpe, Eli J. Fox, Arthur W. Barnard, Joe Finney, Kenji Watanabe, Takashi Taniguchi, M. A. Kastner, and David Goldhaber-Gordon and available at https://arxiv.org/abs/1901.03520. This archive contains the following: 1) TBG_ferromagnetism_figures.ipynb, a Jupyter notebook loading data and generating figures. The notebook has been tested with Python version 3.6.7 and Jupyter notebook...


Shin-ichi Todoroki
最初に自己紹介として講演者が行ってきた研究のこと話し、次にその講演の中で用いたプレゼン技術を解説する。最後に、情報発信する内容を唯一無二の内容に高めていくために講演者が研究者歴30余年の中で取り組んきたことを紹介する。(1)研究成果はなるべくOpen Accessな形で公表し、和文解説の執筆やYouTubeでの動画配信も積極的に行うと、次の機会が向こうからやってくることにつながっていく。(2)口頭発表や論文執筆を問わずすべてに共通する3原則を解説し、その上で私が「論理構造の視覚化」と呼んでいる上映資料の構成方法を説明する。また第一印象が非常に重要であることを例を交えて紹介する。(3)講演者の場合、パソコンで自動化できること(執筆作業や資料収集も含む)は極力増やして、余った時間を内容を高めることに割り当てた。実験装置も部品から組み立て制御ソフトも自分で書いて、低コストで「唯一無二」に仕上げた。


Asahiko Matsuda

Program for automatic numerical conversion of a line graph (line plot)

michiko yoshitake, Takashi KONO & Takuya Kadohira
A program for fully automatic conversion of line plots in scientific papers into numerical data has been developed. By the conversion of image data into numerical data, users can treat so-called ‘spectra’ such as X-ray photoelectron spectra and optical absorption spectra in their purpose, plotting them in different ways such as inverse of wave number, subtracting them from users’ data, and so forth. This article reports details of the program consisting of many parts, with...

Experimental Determination of Electron Inelastic Mean Free Paths in 13 Elemental Solids in the 50 eV to 5000 eV Energy Range by Elastic-Peak Electron Spectroscopy

Shigeo Tanuma, T. Shiratori, Takashi Kimura, Keisuke Goto, Shingo Ichimura & Cedric J Powell
We have determined electron inelastic mean free paths (IMFPs) in C (graphite), Si, Cr, Fe, Cu, Zn, Ga, Mo, Ag, Ta, W, Pt and Au by elastic-peak electron spectroscopy (EPES) using Ni as a reference material for electron energies between 50 eV and 5000 eV. These IMFPs could be fitted by the simple Bethe equation for inelastic electron scattering in matter for energies from 100 eV to 5000 eV. The average root-mean-square (RMS) deviation in...


Shinji Kikuchi, Hiroyuki Naito, Takuya Kadohira & mikiko tanifuji
国立研究開発法人物質・材料研究機構における Research Data Management(RDM)は,多様な研究領域を支える多様で異質な計測・研究システム群間のデータ交換・流通・管理・利活用を支援して研究データのライフサイクルを管理することを指向している.シングルサインオンに関する要求実現のため,認証機構には Central Authentication Service(CAS)を採用し,認可実施のため,人員・組織マスタデータ管理と統合して実装されている.多様で異質なシステム群間のデータ交換・流通を実現するためには,認証・認可機構自身が多様な認証方式・認可資源を統合的に扱う HUB の役割を負う必要がある.E-Science,Scientific Workflow と連携する RDM では新たに急伸している領域故に,種々の試行錯誤も見受けられ,成熟化に向かう Service Oriented Architecture(SOA)におけるセキュリティフレームワークとは異なる様相に映る.本稿では,未だ発展途上ではあるがケーススタディとして物質・材料研究機構における RDM に組み込まれた認証・認可機構の概略,設計上の変遷(認可管理との連携・名寄せ・多重化・API 管理)を概説するとともに,SOA におけるセキュリティフレームワークで簡易アセスメントを実施,そこで見出される差異について評価・考察を述べ,RDM における認証・認可機構に関する理解の一助とする.

Calculation of Electron Inelastic Mean Free Paths (IMFPs). VII. Reliability of the TPP-2M IMFP Predictive Equation

Shigeo Tanuma, Cedric Powell & D. R. Penn
We report comparisons of electron inelastic mean free paths (IMFPs) determined from our predictive IMFP equation TPP-2M and reference IMFPs calculated from optical data. These comparisons were made for values of the parameter Nv (the number of valence electrons per atom or molecule) that we have recommended and those that were recommended in a recent paper by Seah et al. [Surf. Interface Anal. 31, 778 (2001)]. The comparisons were made for eight elemental solids (K,...

MDR Schema

MDR Schemaは、Materials Data Repository (MDR)での材料データ登録で用いる、新しいメタデータスキーマです。簡潔なデータ構造と、MatVocをはじめとするID(識別子)の連携を重視しています。

Process parameters and magnetic properties (coercivity, remanence, squareness, maximum energy product) of data-driven fabrication of Nd-Fe-B anisotropic magnets by direct hot extrusion.

Guillaume LAMBARD, Taisuke Sasaki, Keitaro Sodeyama, Tadakatsu Ohkubo & Kazuhiro Hono
We implemented an active learning pipeline assisted by machine learning and Bayesian optimization (ALMLBO) for predicting magnetic properties (coercivity, remanence, squareness) of Nd-Fe-B anisotropic magnets fabricated by direct hot extrusion, using a fixed commercial Nd14Fe76Co3.4B6Ga0.6 (at%) powder (MQU-F™), from their process parameters, and propose optimal processing leading to high coercivity and remanence, simultaneously. ALMLBO allowed us to optimize the process to exhibit high coercivity, 𝞵0Hc ~ 1.7 T, and remanence, 𝞵0Br ~ 1.4 T, resulting...

Registration Year

  • 2022
  • 2021
  • 2020
  • 2019

Resource Types

  • Text
  • Dataset
  • Journal Article
  • Collection
  • Preprint
  • Book Chapter
  • Conference Paper
  • Conference Proceeding
  • Software


  • National Institute for Materials Science
  • National Institute of Standards and Technology
  • University of Tokyo
  • French Institute for Research in Computer Science and Automation
  • University of California, Santa Barbara
  • Australian Nuclear Science and Technology Organisation
  • Hosei University
  • Department of Applied Physics, Stanford University
  • Department of Physics, Stanford University
  • Tokyo University of Agriculture and Technology