Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm

Kabova Elena A.; Cole Jason C.; Korb Oliver; Lopez-Ibanez Manuel; Williams Adrian C.; Shankland Kenneth

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Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm

机译：通过模拟退火算法的参数调谐改善晶体结构溶液从粉末衍射数据的性能

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Significant gains in the performance of the simulated annealing algorithm in the DASH software package have been realized by using the irace automatic configuration tool to optimize the values of three key simulated annealing parameters. Specifically, the success rate in finding the global minimum in intensity chi(2) space is improved by up to an order of magnitude. The general applicability of these revised simulated annealing parameters is demonstrated using the crystal structure determinations of over 100 powder diffraction datasets.

机译：通过使用IRACE自动配置工具实现了Dash软件包中模拟退火算法性能的显着增益，以优化三个关键模拟退火参数的值。具体地，在强度CHI（2）空间中找到全局最小值的成功率最高达到大量级别。使用超过100个粉末衍射数据集的晶体结构确定来证明这些修正的模拟退火参数的一般适用性。

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来源
《Journal of Applied Crystallography》 |2017年第5期|共10页
作者
Kabova Elena A.; Cole Jason C.; Korb Oliver; Lopez-Ibanez Manuel; Williams Adrian C.; Shankland Kenneth;
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作者单位

Univ Reading Sch Pharm Whiteknights Campus Reading RG6 6AD Berks England;

Cambridge Crystallog Data Ctr 12 Union Rd Cambridge CB2 1EZ England;

Cambridge Crystallog Data Ctr 12 Union Rd Cambridge CB2 1EZ England;

Alliance Manchester Business Sch Decis &

Cognit Sci Res Ctr Booth St East Manchester M13 9SS Lancs England;

Univ Reading Sch Chem Food &

Pharm Reading RG6 6AP Berks England;

Univ Reading Sch Chem Food &

Pharm Reading RG6 6AP Berks England;

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原文格式 PDF
正文语种 eng
中图分类应用晶体学;晶体学;
关键词
crystal structure determination; powder diffraction; simulated annealing; parameter tuning;

机译：晶体结构测定;粉末衍射;模拟退火;参数调谐;

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专利

1. Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm [J] . Elena A. Kabova, Jason C. Cole, Oliver Korb, Journal of Applied Crystallography . 2017,第5期

机译：通过模拟退火算法的参数调谐改善晶体结构溶液从粉末衍射数据的性能
2. Molecular, crystallographic and algorithmic factors in structure determination from powder diffraction data by simulated annealing [J] . Shankland K., McBride L., David WIF., Journal of Applied Crystallography . 2002,第4期

机译：通过模拟退火从粉末衍射数据确定结构的分子，晶体学和算法因素
3. Subtleties in crystal structure solution from powder diffraction data using simulated annealing: Ranitidine hydrochloride. [J] . Huq A, Stephens PW Journal of pharmaceutical sciences. . 2003,第2期

机译：使用模拟退火从粉末衍射数据得出的晶体结构溶液中的细微之处：盐酸雷尼替丁。
4. Solution of Flexible Structures from Powder Diffraction Data Using A Simulated Annealing Technique [C] . European powder diffraction conference . 1998

机译：使用模拟退火技术从粉末衍射数据求解柔性结构
5. Software development for the elucidation of crystal structures from X-ray powder diffraction data. [D] . Padgett, Clifford Wayne. 2002

机译：用于从X射线粉末衍射数据阐明晶体结构的软件开发。
6. Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data guided by solid-state NMR and periodic DFT calculations reveals a new 2′-deoxyguanosine structural motif [O] . Colan E. Hughes, G. N. Manjunatha Reddy, Stefano Masiero, 2017

机译：在没有单晶的情况下确定复杂的晶体结构：在固态NMR和定期DFT计算的指导下对粉末X射线衍射数据进行分析揭示了新的2-脱氧鸟苷结构基序
7. Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm [O] . Kabova Elena A., Cole Jason C., Korb Oliver, 2017

机译：通过模拟退火算法的参数调整，从粉末衍射数据中改善晶体结构溶液的性能

Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm

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