中药色谱指纹图谱的信息获取与分析

InfoAcquisitionandAnalysisOnTCMChromatographicFingerprintsInfoAcquisitionandAnalysisOnTCMChromatographicFingerprintsCHROMAPInc.2005.3.53/45©2005ChromapCo.™™•••™••™••™•••™4/45©2005ChromapCo.15/45©2005ChromapCo.16/45©2005ChromapCo.17/45©2005ChromapCo.28/45©2005ChromapCo.2.19/45©2005ChromapCo.020004000600002468p=0.002,h=1saikosaponina67890123456p=0.826,h=0lnsaikosaponin100020003000400050000.010.020.050.100.250.500.750.900.950.980.99saikosaponinaProbability6.577.588.50.010.020.050.100.250.500.750.900.950.980.99lnsaikosaponinaaProbabilitya10/45©2005ChromapCo.2.2GAP11/45©2005ChromapCo.a12/45©2005ChromapCo.2.3/13/45©2005ChromapCo.5acd14/45©2005ChromapCo.315/45©2005ChromapCo.3.13.1.1a.b./16/45©2005ChromapCo.3.13.1.2a.RARTRb.CCNTR17/45©2005ChromapCo.3.23.2.1a.b.averagec.medianrobust18/45©2005ChromapCo.3.23.2.2a.PCAb.medianc.d.19/45©2005ChromapCo.420/45©2005ChromapCo.4.1correlationcoefficient∑∑∑===−−−−=niiniiiniixyyyxxyyxxr12121)(·)()()(yxxyssyxyyxxyxr),cov(),cov(),cov(),cov(==21/45©2005ChromapCo.[-1,1]322/45©2005ChromapCo.cosinecoefficientvectormultiplication∑∑∑====niiniiiniiyxyxyxsim12121·),(yxyxyxsimrrrr==)cos(),(θ23/45©2005ChromapCo.2nn22[0,1]2xryr24/45©2005ChromapCo.22)0,0(→→yxn=1500025/45©2005ChromapCo.22n=1500026/45©2005ChromapCo.55-0.4620.8427/45©2005ChromapCo.4.2a.n5r0.8782a=0.05b.28/45©2005ChromapCo.••:ad•:a29/45©2005ChromapCo.22%r=0.960%r=0.9r0.823%r=0.930/45©2005ChromapCo.531/45©2005ChromapCo.5.1•PrincipalComponentAnalysis•FactorAnalysis32/45©2005ChromapCo.Eigenvalue1Eigenvalue2(90%PC210%variPC1variance)(ance)PCA33/45©2005ChromapCo.1234PCAPC1vs21.2.34/45©2005ChromapCo.5.2ClusterAnalysis•“”•CrispPartitionFuzzyCluster•(SupervisedClassification)(UnsupervisedClassification)•HierarchicalClusterNonhierarchicalCluster35/45©2005ChromapCo.•Euclidean•Manhattan•Correlation•Mahalanobis•GeneticDNARNA36/45©2005ChromapCo.•nearestneighbor•Average•Ward•etc.37/45©2005ChromapCo.a.HierarchicalClusterAnalysis(Dendrogram)andb.DecisionTreesAnalysisFig.TheEvolutionofAgricultureInFungus-GrowingAnts(n=57)rDNA,ITS(PCR-RFLP)Credits:ScienceMagazine.Fig.Fisher'sirisdata(n=150)Credits:MathWorksCo.38/45©2005ChromapCo.c.UnrootedTreesAnalysisServalCheetahC.LynxLionTigerPumaAsiangcatC.LeopardCatOcelotFig.SiteofEinkornWheatDomesticationIdentifiedbyDNAFingerprinting(AFLP-PCR)Credits:ScienceMagazine.HyenaFig.FelidaeAnimalsandothercarnivorousmammals’DNAFingerprintsDistanceCredits:PHYLIP39/45©2005ChromapCo.5.3ArtificialNeuralNetwork40/45©2005ChromapCo.5.341/45©2005ChromapCo.•Hopfield••BP()•etc…••Credits:2004PearsonEducationInc.42/45©2005ChromapCo.InputRHiddenLayerW1S1Rb1S111+S11n1S1W2b2S21+S21n2S2S2RS11a1a2S21OutputLayera1=logsig(W1p+b1)a2=purelin(W2a1+b2)PR1143/45©2005ChromapCo.44/45©2005ChromapCo.n=2n=345/45©2005ChromapCo.6