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dc.contributor.authorHamidi, H
dc.contributor.authorHamidi, S
dc.contributor.authorVaez, H
dc.date.accessioned2018-08-26T08:32:42Z
dc.date.available2018-08-26T08:32:42Z
dc.date.issued2017
dc.identifier.urihttp://dspace.tbzmed.ac.ir:8080/xmlui/handle/123456789/52326
dc.description.abstractA quantitative structure-mobility relationship (QSMR) is proposed to estimate the electrophoretic mobility of diverse sets of analyses in capillary zone electrophoresis using Abraham solvation parameters of analyses, such as the excess molar refraction, polarizability, hydrogen bond acidity, basicity, and molar volume. QSMR was developed for prediction the electrophoretic mobility of 231 organic acids using the solvation parameters calculated by Abraham. Multiple linear regression (MLR) as a linear model and artificial neural network (ANN) methods were used to evaluate the nonlinear behavior of the involved parameters. The prediction results are obtained by nonlinear model, ANN, seem to be superior over MLR and were in good agreement with experimental data. In the proposed ANN-QSMR model, the overall mean percentage deviation values were 5.6, 5.4, and 5.3% and the coefficients of determinations (R2) were 0.84, 0.84, and 0.84 for training, test, and verification set, respectively. To investigate the robustness of the model, cross-validation methods have been established, i.e., leave-one-out and leave-N-out (N = 5 and 10) and model is showed good predictive ability against data variation in cross-validation process. This model is not only able to accurately predict the migration order of a diverse set of organic acids but also model finds that solvation parameters are responsible in separation mechanism. é 2017 Taylor & Francis.
dc.language.isoEnglish
dc.relation.ispartofJournal of Liquid Chromatography and Related Technologies
dc.subjectCapillary electrophoresis
dc.subjectElectrophoresis
dc.subjectForecasting
dc.subjectHydrogen bonds
dc.subjectLinear regression
dc.subjectNeural networks
dc.subjectOrganic acids
dc.subjectSolvation
dc.subjectAbraham parameters
dc.subjectAbraham solvation parameters
dc.subjectCapillary zone electrophoresis
dc.subjectCross-validation methods
dc.subjectMobility relationships
dc.subjectMultiple linear regressions
dc.subjectQuantitative structure - property relationships
dc.subjectQuantitative structures
dc.subjectElectrophoretic mobility
dc.subjectcarboxylic acid
dc.subjectalgorithm
dc.subjectArticle
dc.subjectartificial neural network
dc.subjectcontrolled study
dc.subjectelectrophoretic mobility
dc.subjecthydrodynamics
dc.subjectmultiple linear regression analysis
dc.subjectprediction
dc.subjectpredictive value
dc.subjectquantitative structure mobility relationship
dc.subjectregression analysis
dc.subjectsolvation
dc.titleA quantitative structure-mobility relationship of organic acids using solvation parameters
dc.typeShort Survey
dc.citation.volume40
dc.citation.issue19
dc.citation.spage967
dc.citation.epage977
dc.citation.indexScopus
dc.identifier.DOIhttps://doi.org/10.1080/10826076.2017.1398171


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