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Background
History0.orderdata1870’sXE.g.:pHtopredictacidconcentrationY1.orderdata1960’sXE.g.:NIRtopredictproteincontentY2.orderdata1990’sXpH5.22.66.8YE.g.:EEMtopredictcontentofaminoacidsBackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummaryBackground
FluorescenceBackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummaryLightsourceSampleDetectorExcitessampleEmittedfromsampleBackground
FluorescenceBackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummaryBackground
FluorescenceXBackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummaryBackground
LF-NMRBackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummaryNDetectorMagneticFieldRadiosignalSampleX*)
LowField–NuclearMagneticResonanceBackground
LF-NMR*)BackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummaryXLagSlabsBackground
LF-NMR:SLICING*)BackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummary*)Pedersen,Bro&Engelsen(2001)MagneticResonanceinFoodScience,202-209CanbeseenasanexpansionofPCAfromtwo-waydatatomulti-waydataBackground
PARAFACBackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummaryBackground
PARAFACPARAFACI+J+KperfactorPCAI+J×KperfactorPARAFAC
Fluorescence=ABCBackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummaryPARAFAC
LF-NMR=ABCBackgroundSpectroscopyPARAFACFluorescenceLF-NMR2ndorderSummaryIntroduction
FluorescenceMakeanautomaticmodelforusewithfluorescencedataNumberoffactorsHandlingscattereffectsPracticalaspect:missingvaluesinthelandscapeBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryFluorescence
#ofFactorsCross-validationStructureinloadingsSplit-halfanalysisJack-knifingA-prioriknowledgeRatiosKnownsamplesBootstrappingNewautomaticmethodBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryRinnan&Bro#ofFactors
DataFluorescencedata12dataset–10samplesineach3-5fluorophoresineachsampleAnalyzedbyPARAFAC81diagnostictoolsModelswithincreasingcomplexity12345Rinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummary#ofFactors
StructureinloadingsRinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummary#ofFactors
RatioPCA/PARAFACPARAFACPCANumberofcomponentsRinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummary#ofFactors
CORCONDIA*)x
MeancoreconsistencyPointofinitializationComparePARAFACandTucker3BackgroundFluorescence#ofFactorsLightscatterPracticalLF-NMR2ndorderSummaryNumberofcomponents*)Bro&Kiers(2003)J.ofChemometrics,274-286#ofFactors
UniquenessinlandscapesRinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummary#ofFactors
Goodvs.BadRinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummary#ofFactors
Goodvs.BadRinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummary#ofFactors
KnownsamplesA-score0.5
00
-2Emissionwavelength(nm)Excitationwavelength(nm)Rinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryFF+2Factors#ofFactors
KnownsamplesRinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummary812410NumberoffactorsTimesestimated#ofFactors
ResultsRinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryResultatDataset123456789101112
Good
Catechol
Rinnan&BroBackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryFluorescence
LightscatterExcitationEmission2ndorder
Rayleigh1storderRayleighRamanBackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryRinnan&Andersen(2004)Lightscatter
Whyaproblem?Rinnan&Andersen(2004)BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
Whyaproblem?XXRinnan&Andersen(2004)BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
SampledecompositionRinnan&Andersen(2004)BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
HandlingscatterSubtractionofstandardCutoffandinsertmissingWeightsModelingofRayleighRinnan&Andersen(2004)BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
Whymorethanonemethod!?ThedatapresentedsofarisabitsimpleSugardataExcitationEmission1storderRayleighRinnan&Andersen(2004)BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
Cuttingoff(Hardweights)EmissionloadingsExcitationloadingsRinnan&Andersen(2004)BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
Weighting-MILESEmissionloadingsExcitationloadingsRinnan&Andersen(2004)BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
BandofmissingvaluesBackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryRinnan&Andersen(2004)Bandofmissingvalues
HardweightsEmissionloadingsExcitationloadingsRinnan&Andersen(2004)BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryBandofmissingvalues
Weighting-MILESEmissionloadingsExcitationloadingsRinnan&Andersen(2004)BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
AnovelmethodTheRayleighscatterwidthhastobeestimatedquiteaccuratelyThebandwidthofmissingdatashouldalsobecorrectWhataboutanautomaticmethodofremovingtheRayleighscatter,thatwasnotsopronetotheestimationofthewidthoftheRayleighscatter?ModelingtheRayleighistheanswer!BackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryRinnan,Booksh&BroLightscatter
ModelingRayleighAGauss-LorentzcurvefittingmethodRinnan,Booksh&BroBackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
ModelingRayleighRinnan,Booksh&BroBackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
ModelingRayleighRinnan,Booksh&BroBackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
Fancy≠goodRinnan,Booksh&BroBackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryLightscatter
WithconstraintsbetterEmissionloadingsExcitationloadingsRinnan,Booksh&BroBackgroundFluorescence#ofFactorsLightscatterBandofNaNModelingNaNLF-NMR2ndorderSummaryFluorescence
MissingvaluesCanbetreatedwith:LettingPARAFAChandlethemissingvaluesWeightingthemissingareadownNon-negativityconstraintsInsertionof0’sintothematrixThygesen,Rinnan,Barsberg&Møller(2004):CehmoLab,71,p.97-106BackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryMissingvalues
AlternativesMissingvaluesZerosSignal/DataareaThygesen,Rinnan,Barsberg&Møller(2004):CehmoLab,71,p.97-106BackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryMissingvalues
ResultsThygesen,Rinnan,Barsberg&Møller(2004):CehmoLab,71,p.97-106BackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryMissingvalues
Results-LandscapesNoneWeightedNon-NegativityZerosThygesen,Rinnan,Barsberg&Møller(2004):CehmoLab,71,p.97-106BackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryMissingvalues
Results-ExcitationNoneWeightedNon-NegativityZerosThygesen,Rinnan,Barsberg&Møller(2004):CehmoLab,71,p.97-106BackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryMissingvalues
Results-EmissionNoneWeightedNon-NegativityZerosThygesen,Rinnan,Barsberg&Møller(2004):CehmoLab,71,p.97-106BackgroundFluorescence#ofFactorsLightscatterNaNLF-NMR2ndorderSummaryIntroduction
LF-NMRPracticalaspectsofPARAFACandLF-NMR(SLICING)CorrectionofbaselineClassificationPrediction(semi2ndorderprediction)BackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryLF-NMR
CorrectionBackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryAndersen&Rinnan(2002):LWT,35,p.687-696Correction
ResidualBackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryAndersen&Rinnan(2002):LWT,35,p.687-696Correction
FactorsBackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryAndersen&Rinnan(2002):LWT,35,p.687-696Correction
MethodBackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryAndersen&Rinnan(2002):LWT,35,p.687-696Correction
CorrecteddataBackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryAndersen&Rinnan(2002):LWT,35,p.687-696Correction
Result-FactorsBackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryAndersen&Rinnan(2002):LWT,35,p.687-696LF-NMR
ClassificationSensorydataLF-NMRBackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryPovlsen,Rinnan,vandenBerg,Andersen&Thybo(2003):LWT,36,p.423-432LF-NMR
ClassificationPCAandSensoryPARAFACandLF-NMRBackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryPovlsen,Rinnan,vandenBerg,Andersen&Thybo(2003):LWT,36,p.423-432LF-NMR
RegressionPLSSLICINGBackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryRinnan(2003):IJAS,15,p.393-402LF-NMR
RegressionPLSRPARAFAC1-Q2BackgroundFluorescenceLF-NMRCorrectionClassificationRegression2ndorderSummaryRinnan(2003):IJAS,15,p.393-402Introduction
SecondorderpredictionMeasured(R+G+B)Predicted(Yellow)CalibrationsetNewsamplesErrorBackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummaryRinnan,Riu&Bro(2004)Secondorderprediction
UnfoldingfluorescenceRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummarySecondorderprediction
PLSvsPARAFACUnfold-PLSSamplesExcitationThedata-EEMSamplesDifferentexcitationsEmissionEmissionEmissionPARAFACSamplesEmissionEmissionExcitationSamples+ExcitationEmissionSamples+Excitation+EmissionRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummarySecondorderprediction
DatasetsCalibrationsetNewsamplesRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummarySecondorderprediction
PLSvsPARAFACRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummarySecondorderprediction
Datasets–withinterferentsCalibrationsetNewsamplesRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummarySecondorderprediction
PLSvsPARAFACMeasuredPredictedRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummarySecondorderprediction
SecondorderadvantagePARAFACPLSCatecholHydroquinoneRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummaryEEMNewsamplesEEMCalibrationsetSecondorderprediction
SecondorderadvantageRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummarySecondorderprediction
Alternatives=ABCCalibrationNewsamples0ABCRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummarySOP–ExampleAllsimulateddata3or4analytesincalibrationset3interferentsDifferentkindofoverlapbetweenanalytesandinterferentsFourdifferentnoiselevels7,4,3and2samplesinthecalibrationsetOneorseveralsamplesinthetestset10differentnoiseadditions10replicatesRinnan,Riu&Bro(2004)BackgroundFluorescenceLF-NMR2ndorderAdvantageAlternativesUncertaintySummarySOP–Ex:ResultsAnalyzedbyANOVAandPCATwoverybadmethodsTwogoodmethods
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