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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
KeywordRetention Modeling Linear Gradient Ph Value Optimization Neural Networks
Source PublicationJOURNAL OF SEPARATION SCIENCE
2003-11-01
DOI10.1002/jssc.200301244
Volume26Issue:17Pages:1541-1546
Indexed BySCI
SubtypeArticle
Department1810
Funding Project1810
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Analytical
WOS Research AreaChemistry
WOS KeywordPERFORMANCE LIQUID-CHROMATOGRAPHY ; MOBILE-PHASE PH ; COMPUTER-SIMULATION ; IONIZABLE COMPOUNDS ; SOLVENT COMPOSITION ; COLUMN EFFICIENCY ; SEPARATION ; ACIDS ; PREDICTION ; IMPURITIES
AbstractA 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.
Language英语
URL查看原文
WOS IDWOS:000186719700011
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/82777
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, Natl Chromatog R & A Ctr, Dalian 116011, Peoples R China
Recommended Citation
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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