Abstract：
:Metal-organic frameworks (MOFs) are nanoporous materials with exceptional host-guest properties poised for groundbreaking innovations in gas separation applications according to high-throughput (HT) screening data. However, MOF structural libraries are nearly infinite in practice and so statistical and information technology will play a fundamental role in implementing and rationalizing MOF virtual screening. In this work, we apply k-means clustering and archetypal analysis (AA) to identify the truly significant nanoporous structures in a large library of ∼82 000 virtual MOFs. Quantitative structure-property relationship (QSPR) models of the theoretical CO2 and N2 uptake capacities were also developed using a calibration set of ∼16 000 hypothetical MOF structures derived from the prototypes and archetype frameworks. Since uptake capacities correlated poorly to the void fraction, surface area and pore size but these properties were used to build binary classifier predictors that successfully identify "high-performing" nanoporous materials in an external test set of ∼65 000 MOFs with accuracy higher than 94%. The accuracy of the classification decreased for MOFs with fluorine substituents. The classification models can serve as efficient filtering tools to detecting promising high-performing candidates at the early stage of virtual high-throughput screening of novel porous materials.
journal_name
ACS Comb Scijournal_title
ACS combinatorial scienceauthors
Fernandez M,Barnard ASdoi
10.1021/acscombsci.5b00188subject
Has Abstractpub_date
2016-05-09 00:00:00pages
243-52issue
5eissn
2156-8952issn
2156-8944journal_volume
18pub_type
杂志文章abstract：:A Fe-Co-Nb thin film materials library was deposited by combinatorial magnetron sputtering and investigated by high-throughput methods to identify new noncubic ferromagnetic phases, indicating that combinatorial experimentation is an efficient method to discover new ferromagnetic phases adequate for permanent magnet a...
journal_title：ACS combinatorial science
pub_type： 杂志文章
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abstract：:An efficient, three-component strategy for the improved synthesis of multifunctionalized 6,7-dihydrobenzofuran-4(5H)-ones under microwave irradiation in ethyl alcohol within short periods has been established. The synthesized benzofuran-4(5H)-ones have been readily converted into polyfunctionalized cinnoline-4-carboxa...
journal_title：ACS combinatorial science
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abstract：:Electromanipulation and electrical characterization of cancerous cells is becoming a topic of high interest as the results reported to date demonstrate a good differentiation among various types of cells from an electrical viewpoint. Dielectrophoresis and broadband dielectric spectroscopy are complementary tools for s...
journal_title：ACS combinatorial science
pub_type： 杂志文章
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abstract：:A sequential single-flask multicomponent reactions is highly effective for the synthesis of 1,2-dihydroisoquinolines through amidealkylation from intermediate N-acylisoquinolinium salts under mild conditions. N-Acylisoquinolinium ions and trichloromethyl-1-(1H-indol-3-yl)isoquinoline-2(1H)-carboxylate have demonstrate...
journal_title：ACS combinatorial science
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abstract：:We have achieved an efficient solution-phase parallel synthesis of a library of natural piper-amide-like compounds from the bifunctional β-phosphono-N-hydroxy-succinimidyl ester intermediate. The primary important feature in our study is the construction of natural-product-like molecules through the adaptation of soph...
journal_title：ACS combinatorial science
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journal_title：ACS combinatorial science
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abstract：:Optical bandgap mapping of Nb-Ti mixed oxides anodically grown on a thin film parent metallic combinatorial library was performed via variable angle spectroscopic ellipsometry (VASE). A wide Nb-Ti compositional spread ranging from Nb-90 at.% Ti to Nb-15 at.% Ti deposited by cosputtering was used for this purpose. The ...
journal_title：ACS combinatorial science
pub_type： 杂志文章
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journal_title：ACS combinatorial science
pub_type： 杂志文章
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journal_title：ACS combinatorial science
pub_type： 杂志文章
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journal_title：ACS combinatorial science
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journal_title：ACS combinatorial science
pub_type： 杂志文章
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更新日期：2014-03-10 00:00:00
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journal_title：ACS combinatorial science
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journal_title：ACS combinatorial science
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更新日期：2013-03-11 00:00:00
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journal_title：ACS combinatorial science
pub_type： 杂志文章
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journal_title：ACS combinatorial science
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更新日期：2017-03-13 00:00:00
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journal_title：ACS combinatorial science
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journal_title：ACS combinatorial science
pub_type： 杂志文章
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更新日期：2011-09-12 00:00:00
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