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Retention modeling and simultaneous optimization of pH value and gradient steepness in RP-HPLC using feed-forward neural networks
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
2003-11-01
DOI10.1002/jssc.200301244
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
关键词[WOS]PERFORMANCE LIQUID-CHROMATOGRAPHY ; MOBILE-PHASE PH ; COMPUTER-SIMULATION ; IONIZABLE COMPOUNDS ; SOLVENT COMPOSITION ; COLUMN EFFICIENCY ; SEPARATION ; ACIDS ; PREDICTION ; IMPURITIES
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.
语种英语
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WOS记录号WOS:000186719700011
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/82777
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, Natl Chromatog R & A Ctr, Dalian 116011, Peoples R China
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GB/T 7714
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.
APA Shan, YC,Zhao, RH,Zhang, YK,Zhang, WB,&Tian, Y.(2003).Retention modeling and simultaneous optimization of pH value and gradient steepness in RP-HPLC using feed-forward neural networks.JOURNAL OF SEPARATION SCIENCE,26(17),1541-1546.
MLA Shan, YC,et al."Retention modeling and simultaneous optimization of pH value and gradient steepness in RP-HPLC using feed-forward neural networks".JOURNAL OF SEPARATION SCIENCE 26.17(2003):1541-1546.
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