启发式算法和支持向量机预测保留值

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1、AnalyticaChimicaActa537(2005)101110PredictionofretentiontimeofavarietyofvolatileorganiccompoundsbasedontheheuristicmethodandsupportvectormachineFengLuana,ChunxiaXuea,RuishengZhanga,b,∗,ChunyanZhaoa,MancangLiua,ZhideHua,BotaoFancaDepartmentofChemistry,LanzhouUniversity,Lanzhou730000,ChinabD

2、epartmentofComputerScience,LanzhouUniversity,Lanzhou730000,ChinacUniversit´eParis7-DenisDiderot,ITODYS1,RueGuydelaBrosse,75005Paris,FranceReceived14November2004;receivedinrevisedform23December2004;accepted23December2004Availableonline29January2005AbstractThesupportvectormachine(SVM)andtheh

3、euristicmethod(HM)wereusedtodevelopthenon-linearandlinearmodelsbetweentheretentiontime(RT)andfivemoleculardescriptorsof149volatileorganiccompounds(VOCs).Descriptorscalculatedfromthemolecularstructuresalonewereusedtorepresentthecharacteristicsofcompounds.Thefivemoleculardescriptorsselectedbyt

4、heheuristicmethodinCODESSAwereusedasinputsforSVM.TheresultsobtainedbySVMwerecomparedwiththoseobtainedbytheheuristicmethod.Themeansquarederrors(MSE)inRTpredictionsforthewholedatasetgivenbyHMandSVMwere1.270and0.844,respectively,whichshowstheperformanceofSVMmodelisbetterthanthatoftheHMmodel.T

5、hepredictionresultsareinverygoodagreementwiththeexperimentalvalues.Thispaperprovidedanewandeffectivemethodforpredictingthechromatographyretentionindex.©2005ElsevierB.V.Allrightsreserved.Keywords:QSRR;SVM;VOCs;Retentiontime1.Introductiontifyandquantifythevolatileorganiccompounds[1013].Among

6、thenumerousseparationtechniques,gaschromatog-Volatileorganiccompounds(VOCs)arecommoncon-raphyplaysamajorrole.However,therearesomelimi-stituentsofurbanair[14],andmany,suchasbenzene,tationsforthesemethods:thelimitationofsorbent-basedstyrene,andtoluene,areknownorsuspectedtocausechronicmethoda

7、resorbents,whicharenormallyselectivein,ifadversehealtheffectsinexposedpopulations[5].VOCsalsonotlimitedto,adsorbing/absorbingcertainclassesofVOCsplayamajorroleintheformationofvarioussecondary[14];thecanister-basedtechniqueisthoughttobeunsuit-pollutantsthroughp