A reliable methodology for high throughput identification of a mixture of crystallographic phases from powder X-ray diffraction data

被引：27

作者：

Baumes, Laurent Allan ^{[1
]}

Moliner, Manuel ^{[1
]}

Nicoloyannis, Nicolas ^{[2
]}

Corma, Avelino ^{[1
]}

机构：

[1] Univ Politecn Valencia, UPV CSIC, Inst Tecnol Quim, Valencia 46022, Spain

[2] Univ Lyon 2, Lab ERIC, F-69676 Bron, France

来源：

CRYSTENGCOMM | 2008年 / 10卷 / 10期

关键词：

D O I：

10.1039/b812395k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Because the inherent complexity of zeolites together with the use of high throughput technology make the performance of existing solutions for the automatic identification of mixture of crystallographic phases questionable, an adequate full profile search-match approach is presented, and its reliability is clearly demonstrated and illustrated on the very complicated case of the zeolite ITQ-33.

引用

页码：1321 / 1324

页数：4

共 23 条

[1]

Antunes C., 2001, WORKSH TEMP DAT MIN

[2] PolySNAP:: a computer program for analysing high-throughput powder diffraction data [J].

Barr, G ;

Dong, W ;

Gilmore, CJ .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :658-664

[3] High-throughput powder diffraction. II. Applications of clustering methods and multivariate data analysis [J].

Barr, G ;

Dong, W ;

Gilmore, CJ .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :243-252

[4] MAP: An iterative experimental design methodology for the optimization of catalytic search space structure modeling [J].

Baumes, LA .

JOURNAL OF COMBINATORIAL CHEMISTRY, 2006, 8 (03) :304-314

[5]

Berndt D.J., 1994, AAAIWS 94 P 3 INT C

[6] Rational design and HT techniques allow the synthesis of new IWR zeolite polymorphs [J].

Cantín, A ;

Corma, A ;

Diaz-Cabanas, MJ ;

Jordá, JL ;

Moliner, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (13) :4216-4217

[7] High-throughput synthesis and catalytic properties of a molecular sieve with 18-and 10-member rings [J].

Corma, Avelino ;

Diaz-Cabanas, Maria J. ;

Luis Jorda, Jose ;

Martinez, Cristina ;

Moliner, Manuel .

NATURE, 2006, 443 (7113) :842-845

[8] A new mapping/exploration approach for HT synthesis of zeolites [J].

Corma, Avelino ;

Moliner, Manuel ;

Serra, Jose M. ;

Serna, Pedro ;

Diaz-Cabanas, Maria J. ;

Baumes, Laurent A. .

CHEMISTRY OF MATERIALS, 2006, 18 (14) :3287-3296

[9]

Gaudin R, 2006, ICMLA 2006: 5TH INTERNATIONAL CONFERENCE ON MACHINE LEARNING AND APPLICATIONS, PROCEEDINGS, P213

[10] High-throughput powder diffraction. I. A new approach to qualitative and quantitative powder diffraction pattern analysis using full pattern profiles [J].

Gilmore, CJ ;

Barr, G ;

Paisley, J .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :231-242

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