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Simplivariate Models Ideas and First Examples 英文参考文献.doc

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Simplivariate Models Ideas and First Examples 英文参考文献

SimplivariateModels:IdeasandFirstExamples JosA.Hageman1,2¤,MargrietM.W.B.Hendriks2,JohanA.Westerhuis1*,Marie¨tJ.vanderWerf3 ,Ruud Berger2,AgeK.Smilde1,3 1BiosystemsDataAnalysis,UniversiteitvanAmsterdam,Amsterdam,TheNetherlands,2ABCMetabolomicsCentre,Lab.MetabolicandEndocrineDiseases,Wilhelmina Children’sHospital,Utrecht,TheNetherlands,3TNOQualityofLife,Zeist,TheNetherlands Abstract Oneofthenewexpandingareasinfunctionalgenomicsismetabolomics:measuringthemetabolomeofanorganism.Data beinggeneratedinmetabolomicsstudiesareverydiverseinnaturedependingonthedesignunderlyingtheexperiment. Traditionally, variation in measurements is conceptually broken down in systematic variation and noise where the latter contains, e.g. technical variation. There is increasing evidence that this distinction does not hold (or is too simple) for metabolomicsdata.Amoreusefuldistinctionisintermsofinformativeandnon-informativevariationwhereinformative relates to the problem being studied. In most common methods for analyzing metabolomics (or any other high- dimensionalx-omics)datathisdistinctionisignoredtherebyseverelyhamperingtheresultsoftheanalysis.Thisleadsto poorlyinterpretablemodelsandmayevenobscuretherelevantbiologicalinformation.Wedevelopedaframeworkfrom firstdataanalysisprinciplesbyexplicitlyformulatingtheproblemofanalyzingmetabolomicsdataintermsofinformative andnon-informativeparts.Thisframeworkallowsforflexibleinteractionswiththebiologistsinvolvedinformulatingprior knowledge of underlying structures. The basic idea is that the informative parts of the complex metabolomics data are approximatedbysimplecomponentswithabiologicalmeaning,ermsofmetabolicpathwaysortheirregulation. Hence,wetermedtheframework‘simplivariatemodels’whichconstitutesanewwayoflookingatmetabolomicsdata.The frameworkisgiveninitsfullgeneralityandexemplifiedwithtwomethods,IDRanalysisandplaidmodeling,thatfitintothe framework. Using this strategy of ‘divide and conquer’, we show that meaningful simplivariate models can b