A Universal Standard Archive File for Adsorption Data

被引：65

作者：

Evans, Jack D. ^{[1
]}

Bon, Volodymyr ^{[1
]}

Senkovska, Irena ^{[1
]}

Kaskel, Stefan ^{[1
]}

机构：

[1] Tech Univ Dresden, Dept Inorgan Chem, D-01062 Dresden, Germany

来源：

LANGMUIR | 2021年 / 37卷 / 14期

关键词：

POROUS MATERIALS; SEPARATION;

D O I：

10.1021/acs.langmuir.1c00122

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

New advanced adsorbents are a crucial driver for the development of energy and environmental applications. Tremendous potential is provided by machine learning and data mining techniques, as these approaches can identify the most appropriate adsorbent for a particular application. However, the current scientific reporting of adsorption isotherms in graphs and figures is not adequate to reproduce original experimentally measured data. This report proposes the specification of a new standard adsorption information file (AIF) inspired by the ubiquitous crystallographic information file (CIF) and based on the self-defining text archive and retrieval (STAR) procedure, also used to represent biological nuclear magnetic resonance experiments (NMR-STAR). The AIF is a flexible and easily extended free-format archive file that is readily human and machine readable and is simple to edit using a basic text editor or parse for database curation. This format represents the first steps toward an open adsorption data format as a basis for a decentralized adsorption data library. An open format facilitates the electronic transmission of adsorption data between laboratories, journals, and larger databases, which is key in the effort to increase open science in the field of porous materials in the future.

引用

页码：4222 / 4226

页数：5

共 20 条

[11] Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks [J].

Ongari, Daniele ;

Yakutovich, Aliaksandr, V ;

Talirz, Leopold ;

Smit, Berend .

ACS CENTRAL SCIENCE, 2019, 5 (10) :1663-1675

[12] How Reproducible Are Isotherm Measurements in Metal-Organic Frameworks? [J].

Park, Jongwoo ;

Howe, Joshua D. ;

Sholl, David S. .

CHEMISTRY OF MATERIALS, 2017, 29 (24) :10487-10495

[13]

Rohatgi A, 2020, WEBPLOTDIGITIZER, V4

[14]

Rouquerol J, 2006, STUD SURF SCI CATAL, V160, P49

[15] Five Easy Ways To Make Your Research More Reproducible [J].

Sholl, David S. .

LANGMUIR, 2019, 35 (41) :13257-13258

[16]

Siderius D. W., NIST ARPA E DATABASE

[17] Applications of hierarchically structured porous materials from energy storage and conversion, catalysis, photocatalysis, adsorption, separation, and sensing to biomedicine [J].

Sun, Ming-Hui ;

Huang, Shao-Zhuan ;

Chen, Li-Hua ;

Li, Yu ;

Yang, Xiao-Yu ;

Yuan, Zhong-Yong ;

Su, Bao-Lian .

CHEMICAL SOCIETY REVIEWS, 2016, 45 (12) :3479-3563

[18] Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report) [J].

Thommes, Matthias ;

Kaneko, Katsumi ;

Neimark, Alexander V. ;

Olivier, James P. ;

Rodriguez-Reinoso, Francisco ;

Rouquerol, Jean ;

Sing, Kenneth S. W. .

PURE AND APPLIED CHEMISTRY, 2015, 87 (9-10) :1051-1069

[19] NMR-STAR: comprehensive ontology for representing, archiving and exchanging data from nuclear magnetic resonance spectroscopic experiments [J].

Ulrich, Eldon L. ;

Baskaran, Kumaran ;

Dashti, Hesam ;

Ioannidis, Yannis E. ;

Livny, Miron ;

Romero, Pedro R. ;

Maziuk, Dimitri ;

Wedell, Jonathan R. ;

Yao, Hongyang ;

Eghbalnia, Hamid R. ;

Hoch, Jeffrey C. ;

Markley, John L. .

JOURNAL OF BIOMOLECULAR NMR, 2019, 73 (1-2) :5-9

[20] Comment: The FAIR Guiding Principles for scientific data management and stewardship [J].

Wilkinson, Mark D. ;

Dumontier, Michel ;

Aalbersberg, IJsbrand Jan ;

Appleton, Gabrielle ;

Axton, Myles ;

Baak, Arie ;

Blomberg, Niklas ;

Boiten, Jan-Willem ;

Santos, Luiz Bonino da Silva ;

Bourne, Philip E. ;

Bouwman, Jildau ;

Brookes, Anthony J. ;

Clark, Tim ;

Crosas, Merce ;

Dillo, Ingrid ;

Dumon, Olivier ;

Edmunds, Scott ;

Evelo, Chris T. ;

Finkers, Richard ;

Gonzalez-Beltran, Alejandra ;

Gray, Alasdair J. G. ;

Groth, Paul ;

Goble, Carole ;

Grethe, Jeffrey S. ;

Heringa, Jaap ;

't Hoen, Peter A. C. ;

Hooft, Rob ;

Kuhn, Tobias ;

Kok, Ruben ;

Kok, Joost ;

Lusher, Scott J. ;

Martone, Maryann E. ;

Mons, Albert ;

Packer, Abel L. ;

Persson, Bengt ;

Rocca-Serra, Philippe ;

Roos, Marco ;

van Schaik, Rene ;

Sansone, Susanna-Assunta ;

Schultes, Erik ;

Sengstag, Thierry ;

Slater, Ted ;

Strawn, George ;

Swertz, Morris A. ;

Thompson, Mark ;

van der Lei, Johan ;

van Mulligen, Erik ;

Velterop, Jan ;

Waagmeester, Andra ;

Wittenburg, Peter .

SCIENTIFIC DATA, 2016, 3

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