Chemometrics Statistics and Computer Application in Analytical Chemistry PDF
Preview Chemometrics Statistics and Computer Application in Analytical Chemistry
MatthiasOtto Chemometrics MatthiasOtto Chemometrics StatisticsandComputerApplicationinAnalyticalChemistry ThirdEdition Author AllbookspublishedbyWiley-VCHare carefullyproduced.Nevertheless,authors, MatthiasOtto editors,andpublisherdonotwarrantthe TUBergakademieFreiberg informationcontainedinthesebooks, Inst.fürAnalytischeChemie includingthisbook,tobefreeoferrors. LeipzigerStr.29 Readersareadvisedtokeepinmindthat 09599Freiberg statements,data,illustrations,procedural Germany detailsorotheritemsmayinadvertentlybe inaccurate. LibraryofCongressCardNo.:appliedfor BritishLibraryCataloguing-in-PublicationData Acataloguerecordforthisbookisavailable fromtheBritishLibrary. Bibliographicinformationpublishedbythe DeutscheNationalbibliothek TheDeutscheNationalbibliothek liststhispublicationintheDeutsche Nationalbibliografie;detailed bibliographicdataareavailableonthe Internetat<http://dnb.d-nb.de>. ©2017Wiley-VCHVerlagGmbH&Co. KGaA,Boschstr.12,69469Weinheim, Germany Allrightsreserved(includingthoseof translationintootherlanguages).Nopartof thisbookmaybereproducedinany form–byphotoprinting,microfilm,orany othermeans–nortransmittedortranslated intoamachinelanguage withoutwrittenpermissionfromthe publishers.Registerednames,trademarks, etc.usedinthisbook,evenwhennot specificallymarkedassuch,arenottobe consideredunprotectedbylaw. PrintISBN:978-3-527-34097-2 ePDFISBN:978-3-527-69936-0 ePubISBN:978-3-527-69938-4 MobiISBN:978-3-527-69939-1 oBookISBN:978-3-527-69937-7 CoverDesignSchulzGrafik-Design, Fußgönheim,Germany Typesetting SPiGlobal,Chennai,India PrintingandBinding Printedonacid-freepaper V Contents ListofAbbreviations VII Symbols IX 1 WhatisChemometrics? 1 1.1 TheComputer-BasedLaboratory 2 1.2 StatisticsandDataInterpretation 10 1.3 Computer-BasedInformationSystems/Artificial Intelligence 11 GeneralReading 12 QuestionsandProblems 13 2 BasicStatistics 15 2.1 DescriptiveStatistics 16 2.2 StatisticalTests 28 2.3 AnalysisofVariance 44 GeneralReading 50 QuestionsandProblems 52 3 SignalProcessingandTimeSeriesAnalysis 55 3.1 SignalProcessing 56 3.2 TimeSeriesAnalysis 83 GeneralReading 90 QuestionsandProblems 91 4 OptimizationandExperimentalDesign 93 4.1 SystematicOptimization 94 4.2 ObjectiveFunctionsandFactors 95 4.3 ExperimentalDesignandResponseSurface Methods 102 4.4 SequentialOptimization:SimplexMethod 125 GeneralReading 132 QuestionsandProblems 133 VI Contents 5 PatternRecognitionandClassification 135 5.1 PreprocessingofData 137 5.2 UnsupervisedMethods 140 5.3 SupervisedMethods 184 GeneralReading 209 QuestionsandProblems 210 6 Modeling 213 6.1 UnivariateLinearRegression 214 6.2 MultipleLinearRegression 231 6.3 NonlinearMethods 258 GeneralReading 269 QuestionsandProblems 271 7 AnalyticalDatabases 273 7.1 RepresentationofAnalyticalInformation 274 7.2 LibrarySearch 286 7.3 SimulationofSpectra 292 GeneralReading 294 QuestionsandProblems 295 8 KnowledgeProcessingandSoftComputing 297 8.1 ArtificialIntelligenceandExpertSystems 297 8.2 NeuralNetworks 306 8.3 FuzzyTheory 321 8.4 GeneticAlgorithmsandOtherGlobalSearch Strategies 334 GeneralReading 342 QuestionsandProblems 344 9 QualityAssuranceandGoodLaboratoryPractice 345 9.1 ValidationandQualityControl 346 9.2 AccreditationandGoodLaboratoryPractice 351 GeneralReading 352 QuestionsandProblems 353 Appendix 355 Index 371 VII ListofAbbreviations ACE alternatingconditionalexpectations ADC analog-to-digitalconverter ANFIS adaptiveneuro-fuzzyinferencesystem ANOVA analysisofvariance CART classificationandregressiontrees CAS chemicalabstractsservice CPU centralprocessingunit CRF chromatographicresponsefunction DAC digital-to-analogconverter DTW dynamictimewarping DWT discretewavelettransformation EPA environmentalprotectionagency ESI electrosprayionization FA factoranalysis FFT fastFouriertransformation FHT fastHadamardtransformation FT Fouriertransformation GC gaschromatography HORD hierarchicallyorderedringdescription HOSE hierarchicallyorderedsphericaldescriptionof environment HPLC highperformanceliquidchromatography HT Hadamardtransformation I/O input/output ICA independentcomponentanalysis IND indicatorfunction IR infrared ISO internationalstandardizationorganization JCAMP JointCommitteeonAtomicandMolecularData KNN k-nearestneighbormethod LAN localareanetwork LDA lineardiscriminantanalysis LIMS laboratoryinformationmanagementsystem VIII ListofAbbreviations LISP listprocessinglanguage LLM linearlearningmachine MANOVA multidimensionalANOVA MARS multivariateadaptiveregressionsplines MCR multivariatecurveresolution MS massspectrometry MSDC massspectrometrydatacenter MSS meansumofsquares NIPALS nonlineariterativepartialleastsquares NIR nearinfrared NIST NationalInstituteofStandardsandTechnology NLR nonlinearregression NMR nuclearmagneticresonance NPLS nonlinearpartialleastsquares N-PLS N-waypartialleastsquares OLS ordinaryleastsquares OPLS orthogonalpartialleastsquares PARAFAC parallelfactoranalysis PCA principalcomponentanalysis PCR principalcomponentregression PLS partialleastsquares PRESS predictiveresidualsumofsquares PROLOG programminginlogic RAM randomaccessmemory RDA regularizeddiscriminantanalysis RE realerror ROM read-onlymemory RR recoveryrate RSD relativestandarddeviation RSM responsesurfacemethod SA simulatedannealing SEC standarderrorofcalibration SEP standarderrorofprediction SIMCA softindependentmodelingofclassanalogies SMILES simplifiedmolecularinputlineentryspecification SS sumofsquares SVD singularvaluedecomposition SVM supportvectormachines TS Tabusearch TTFA targettransformationfactoranalysis UV ultraviolet VIS visual VM vectormachines WT wavelettransformation IX Symbols 𝛼 Significancelevel(risk),separationfactor,complexity parameter A Area b Breadth(width),regressionparameter 𝜒2 Quantileofchi-squareddistribution cov Covariance C Variancecovariancematrix 𝛿 Error,chemicalshift d Distancemeasure,teststatisticofby Kolmogorov–Smirnov D Differenceteststatistic D Cook’steststatistic k 𝜂 Learningcoefficient e Error E(.) Expectationvalue E Residualmatrix f Degreeoffreedom,function f(x) Probabilitydensityfunction F QuantileofFisherdistribution F(⋅) Functioninfrequencyspace f(t) Functioninthetimedomain F Matrixofscores G Geometricmean G(⋅) Smoothingfunctioninfrequencyspace g(t) Smoothingfunctioninthetimedomain h Communality H Harmonicmean H Hatmatrix,Hadamardtransformationmatrix H Nullhypothesis 0 H Alternativehypothesis 1 H(⋅) Filterfunctioninfrequencyspace h(t) Filterfunctioninthetimedomain I Unitstepfunction X Symbols I Identitymatrix I Interquartilerange 50 J Jacobianmatrix k Kurtosis k Capacityfactor K Protolysis(acid)constant A 𝜆 Eigenvalue,Poissonparameter L Loadingmatrix 𝜇 Populationmean m Membershipfunction m Momentofdistribution r nf Neighborhoodfunction N AnalyticalResolution,platenumber N(𝜈) Noise p portion P Probability Q Quartile,Dixonstatistics r Correlationcoefficient,radius R Correlationmatrix R Chromatographicresolution S R2 Coefficientofdetermination 𝜎 Standarddeviation s Estimationofstandarddeviation,skewness s Estimationofrelativestandarddeviation r S Similaritymeasure 𝜏 Timelag t QuantileofStudentdistribution T TestquantityofGrubbs’test T Matrixofprincipalcomponentsscores,transformation matrix U Matrixoflefteigenvectors R Range,regioninCART V Matrixofrighteigenvectors w Singularvalue,weight W Warpingpath x (Independent)variable x Vectorofindependentvariables X Matrixofdependentvariables x Arithmeticmean 𝜉 Slackvariable y (Dependent)variable y* Transformed(filtered)value z Standardnormaldeviate,signalposition,objective function
The list of books you might like
