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题名: Retention modeling and simultaneous optimization of pH value and gradient steepness in RP-HPLC using feed-forward neural networks
作者: Shan, YC;  Zhao, RH;  Zhang, YK;  Zhang, WB;  Tian, Y
关键词: retention modeling ;  linear gradient ;  pH value ;  optimization ;  neural networks
刊名: JOURNAL OF SEPARATION SCIENCE
发表日期: 2003-11-01
DOI: 10.1002/jssc.200301244
卷: 26, 期:17, 页:1541-1546
收录类别: SCI
文章类型: Article
部门归属: 1810
项目归属: 1810
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Analytical
研究领域[WOS]: Chemistry
英文摘要: A novel approach is proposed for the simultaneous optimization of mobile phase pH and gradient steepness in RP-HPLC using artificial neural networks. By presetting the initial and final concentration of the organic solvent, a limited number of experiments with different gradient time and pH value of mobile phase are arranged in the two-dimensional space of mobile phase parameters. The retention behavior of each solute is modeled using an individual artificial neural network. An "early stopping" strategy is adopted to ensure the predicting capability of neural networks. The trained neural networks can be used to predict the retention time of solutes under arbitrary mobile phase conditions in the optimization region. Finally, the optimal separation conditions can be found according to a global resolution function. The effectiveness of this method is validated by optimization of separation conditions for amino acids derivatised by a new fluorescent reagent.
关键词[WOS]: PERFORMANCE LIQUID-CHROMATOGRAPHY ;  MOBILE-PHASE PH ;  COMPUTER-SIMULATION ;  IONIZABLE COMPOUNDS ;  SOLVENT COMPOSITION ;  COLUMN EFFICIENCY ;  SEPARATION ;  ACIDS ;  PREDICTION ;  IMPURITIES
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000186719700011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/82777
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Natl Chromatog R & A Ctr, Dalian 116011, Peoples R China

Recommended Citation:
Shan, YC,Zhao, RH,Zhang, YK,et al. Retention modeling and simultaneous optimization of pH value and gradient steepness in RP-HPLC using feed-forward neural networks[J]. JOURNAL OF SEPARATION SCIENCE,2003,26(17):1541-1546.
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