Text Mining Metal-Organic Framework Papers

被引:43
|
作者
Park, Sanghoon [1 ]
Kim, Baekjun [1 ]
Choi, Sihoon [1 ]
Boyd, Peter G. [2 ]
Smit, Berend [2 ]
Kim, Jihan [1 ]
机构
[1] Korea Adv Inst Sci & Technol, Dept Chem & Biomol Engn, 291 Daehak Ro, Daejeon 34141, South Korea
[2] Ecole Polytech Fed Lausanne, Inst Sci & Ingn Chim, Lab Mol Simulat, Rue Ind 17, CH-1951 Sion, Switzerland
基金
新加坡国家研究基金会; 瑞士国家科学基金会;
关键词
HYDROGEN STORAGE; SURFACE-AREA; ADSORPTION; CRYSTALS; POROSITY; DESIGN; TOOL;
D O I
10.1021/acs.jcim.7b00608
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
We have developed a simple text mining algorithm that allows us to identify surface area and pore volumes of metal-organic frameworks (MOFs) using manuscript html files as inputs. The algorithm searches for common units (e.g., m(2)/g, cm(3)/g) associated with these two quantities to facilitate the search. From the sample set data of over 200 MOFs, the algorithm managed to identify 90% and 88.8% of the correct surface area and pore volume values. Further application to a test set of randomly chosen MOF html files yielded 73.2% and 85.1% accuracies for the two respective quantities. Most of the errors stem from unorthodox sentence structures that made it difficult to identify the correct data as well as bolded notations of MOFs (e.g., la) that made it difficult identify its real name. These types of tools will become useful when it comes to discovering structure-property relationships among MOFs as well as collecting a large set of data for references.
引用
收藏
页码:244 / 251
页数:8
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