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COMPREHENSIVE CHEMOMETRICS:CHEMICAL ANDBIOCHEMICAL DATAANALYSIS
SECONDEDITION
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COMPREHENSIVE CHEMOMETRICS:CHEMICAL ANDBIOCHEMICAL DATAANALYSIS
SECONDEDITION
EDITORSINCHIEF
StevenBrown
DepartmentofChemistryandBiochemistry UniversityofMichigan USA
RomàTauler
DepartmentofEnvironmentalChemistry
InstituteofEnvironmentalAssessmentandWaterResearch(IDÆA)
SPANISHCOUNCILOFSCIENTIFICRESEARCH(CSIC) Spain
BeataWalczak
DepartmentofAnalyticalChemistry
InstituteofChemistry
SilesianUniversity Poland
VOLUME1
Elsevier
Radarweg29,POBox211,1000AEAmsterdam,Netherlands
TheBoulevard,LangfordLane,Kidlington,OxfordOX51GB,UnitedKingdom 50HampshireStreet,5thFloor,CambridgeMA02139,UnitedStates
Copyright 2020ELSEVIERB.V.Allrightsreserved
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EDITORSINCHIEF
StevenBrown obtainedPhDinanalyticalchemistryfromtheUniversityofWashingtonin1978, whereheworkedwithBruceKowalski.ThatyearhewasappointedAssistantProfessorattheUniversity ofCalifornia,Berkeley,withajointappointmentatLawrenceBerkeleyLaboratory.In1981,hemoved toWashingtonStateUniversity,andin1986totheDepartmentofChemistryandBiochemistryatthe UniversityofDelaware,whereheispresentlyWillisF.HarringtonProfessor.
HehasservedasaSectionPresidentoftheAmericanChemicalSocietyfrom1982–1984,asChair oftheDepartmentofChemistryandBiochemistryattheUniversityofDelawarefrom1997–2002,and asPresidentoftheNorthAmericanChapteroftheInternationalChemometricsSocietyfrom1986–1988.HehasservedontheEditorialStaffofthe JournalofChemometrics sinceitsinception, firstas afoundingEditorandthenasEditorinChiefbeforesteppingdownasEditorinChiefin2007.He nowservesonthejournal’seditorialboard.
Hisresearchinterestsconcernawiderangeofproblemsinchemometricsandmachinelearning, withover300publicationsinthescienti fi cliterature.Hehaseditedseveralbooks,includingthe fi rst editionofthefour-volumeset ComprehensiveChemometrics, publishedbyElsevierin2009.Afocusof hisresearchhasbeenonthedevelopmentofnewinstrumentalmethodsthroughuseofmultivariate mathematicalmethodsformulticomponentanalysis,includingcalibrationtransfer,andthenovel useofdatafusionmethods.Hewaswinnerofthe fi rstEASAwardinChemometricsin1996andtheKowalskiAwardin2015.Hiswork hashadapplicationsinbiomedicalanalysis,foodscience,plantscience,forensicscience,pharmaceuticalcharacterization,andprocess chemistry.
RomàTauler (Barcelona,Spain,1955)isresearchprofessoratIDAEA-CSIC.Heobtainedhisdoctorate inAnalyticalChemistryattheUniversityofBarcelonain1977.HewasAssistantandAssociateProfessor oftheUniversityofBarcelona(1978–2002)andhasbeenCSICResearchFullProfessorsince2003.He isChiefEditorofJournalof ChemometricsandIntelligentLaboratorySystems andoftheComprehensive Chemometricsmajorreferencework.HehasachievedanAwardforAchievementsinChemometrics, EasternAnalyticalSymposium,andin2009theKowalskiPrizefrom J.ofChemometrics,Wiley,2009. HeservedasthePresidentoftheCatalanChemistrySociety,2008–2013,andwastherecipientof theEu-ERCAdvancedGrantawardNr.320337,2013–2018,CHEMAGEBproject.RomàTauler haspublishedmorethan430researchpublicationsand60bookchapters,withmorethan16,000 citationsandh-índex63.Hismainresearch fieldisChemometricsanditsapplicationsto EnvironmentalChemistry,OmicSciences,andBioanalyticalChemistry.
Prof.BeataWalczak graduatedinchemistryfromtheFacultyofMathematics,PhysicsandChemistry, SilesianUniversity,Katowice,Poland,in1979.SincethenshehasbeenworkingintheInstituteof Chemistry,SilesianUniversity,wherenowsheistheHeadoftheDepartmentofAnalyticalChemistry. Meanwhile,shestayedasapostdocattheUniversityofOrleans(France)andattheGrazUniversityof Technology(Austria).ShealsoheldapostofavisitingprofessoratVrijeUniversitietBrussel (Belgium),atRomeUniveristy “LaSapienza” (Italy),atAgroParisTechUniversity(France),atthe UniversityofModenaandReggioEmilia(Italy),andatRadboudUniversity(TheNetherlands).
Fromtheearly1990sshehasbeeninvolvedinchemometrics,andhermainscientificinterestsare inallaspectsofdataexplorationandmodeling(dealingwithmissingandcensoreddata,dealingwith outliers,datarepresentativity,enhancementofinstrumentalsignals,signalwarping,datacompression, linearandnonlinearprojections,developmentofmodelingapproaches,featureselectiontechniques, etc.).Sheauthoredandcoauthoredca.170scientificpapers,400conferencepapers,anddelivered manyinvitedlecturesatthenumerousinternationalchemistrymeetings.Sheactedasaneditorand coauthorofthebook WaveletsinChemistry,Vol.22,intheseries “DataHandlinginScienceandTechnology,” Elsevier,Amsterdam,2000,andasancoeditoroffour-volume ComprehensiveChemometrics, Elsevier,Amsterdam,2009 CurrentlysheactsasEditorofthejournal ChemometricsandIntelligent LaboratorySystems andof “DataHandlinginChemistryandTechnology” (theElsevierbookseries),andalsoasamemberoftheeditorial boardsof Talanta, AnalyticalLetters,J.ofChemometrics,and ActaChromatographica.
SECTIONEDITORS
RichardBrereton didhisBA,MA,PhDandpostdocintheUniversityofCambridge,afterwhichtime hemovedtothestaffoftheUniversityofBristolwherehewassuccessivelyLecturer,Reader, ProfessorandEmeritus.HeisFellowoftheRoyalSocietyofChemistry,RoyalStatisticalSociety andRoyalSocietyofMedicineandaCharteredChemist.HeisEditor-in-Chiefofthejournal Heritage Science,columnistfor JChemometrics,andeditorialboardmemberforseveraljournals.Hehasgiven around200invitedlecturesinover30countries,beenmain/solesupervisorof33PhDand6 researchmastersstudents,onaround50conferenceorganisingcommittees,andactedasexpert witnessin13courtcases.Hehaspublishedover400recordedarticles,including8books,209papers inWebofKnowledge,20bookchapters,32bookreviews,9conferencepapers,almostallasmainor soleauthor.Hispapershavebeencitedover5000timesaccordingtoWebofKnowledge,andhis booksover3000timesaccordingtoGoogleScholar.Hehaspublishedthemostcitedpaperin JChemometrics overthelastdecade,andtheeighthmostcitedpaperinthe Analyst since2000.
MarinaCocchi currentlyservesasanassociateprofessorinAnalyticalChemistry-Chemometrics,at theDepartmentofChemicalandGeologicalSciencesoftheUniversityofModenaandReggioEmilia (Italy),teachingchemometricsatundergraduateandgraduatelevels.Sheholdsadegree(cum Laude)andaPh.D.inChemicalSciencesfromtheUniversityofModena.AsapartofhisPh.D. heworkedwithProfessorS.Woldondevelopmentofchemometricsapproachesfor3DQSAR. Shehaspublishedmorethan100papersininternationaljournalsandbookscoveringarangeof topicsembracingMultivariate,Multi-wayandMultisetmethods;DataFusion;2DWTinMultivariate ImagesAnalysisforfaultdetectionandpatternrecognition;algorithmsforfeaturesselectionin WaveletDomain;MSPC;FoodAuthenticity;Chemical fingerprintingbyspectroscopy(MIR,NIR, NMR)andchromatography.
ShehassupervisedtwelvePhDThesisinchemometrics.ShehasbeenintheboardofItalianChemometricsGroupfrom2001to2015,actingasPresidentin2007-11.Since2010shehasbeen memberoftheeditorialboardofChemometricsandIntelligentLaboratorySystems.Shehasbeen EditorofthebookDataFusion:MethodsandApplications,DataHandlinginScienceandTechnologyseries,vol.31,Elsevier2019.
AnnadeJuan isanassociateprofessorattheDepartmentofChemicalEngineeringandAnalytical ChemistryattheUniversityofBarcelonasince2003,teachingchemometricsatundergraduateand graduatelevels.SheholdsadegreeandPhDinChemistryfromtheUniversityofBarcelona(UB) andherexpertiseisinMultivariateCurveResolution(MCR)methods:theoreticaldevelopment andapplicationtobioanalyticalandanalyticalproblems.Since2002sheismemberoftheEditorial AdvisoryBoardofChemometricsandIntelligentLaboratorysystemsandsince2006ofAnalytica ChimicaActa.Recently,ithasactedassectioneditorforthereferenceworkComprehensiveChemometrics,Elsevier(2009).ShehasstayedintheframeworkofresearchcollaborationsinVrijeUniversiteitBrussel,Brussels(1995),VirginiaCommonwealthUniversity,Richmond,US(1998),The UniversityofNewcastle,Australia(2002),UniversitédesSciencesetTechnologiesdeLille,France (2004)andtheUniversityofDalhousie,Canada(2016).In2004shereceivedthe4thChemometrics ElsevierAwardtogetherwithKarlBooksh.Shehaspublishedmorethan130papersininternational journalsandbooksandhasgivenmorethan180presentationsindifferentinternationalconferences,50ofthemplenaryorkeynotelectures,basicallyondesignofchemometrictoolsandmultivariatecurveresolutiondevelopmentsandrelatedmethodsandonapplicationstoprocessanalysis, hyperspectralimageanalysisandgeneralanalyticalapplications.
RafaelCelaTorrijos isaprofessorofanalyticalchemistryintheUniversityofSantiagodeCompostela,Spain,andtheHeadofLaboratoryforAnalyticalChemistryintheResearchinstituteofChemicalandBiologicalAnalyses(IAQBUS),inthesameuniversity.Previously,hewasattheUniversities ofMadrid(Complutense)andCádiz,belongingtothegroupofanalyticalchemiststhatstartedthe developmentofchemometricsbythe1980sinSpain.Hisresearchhasfocusedontheanalytical applicationsofseparationscience,andparticularly,thedevelopmentandoptimizationofsample preparationtechniquesinchromatographicanalysis,includingexperimentaldesignsanddevelopmentofcomputer-assistedchromatographicmethods,beingtheauthoroftheMchromScoutsoftware,distributedbyMestrelabResearchS.L.Currently,heistheauthororco-authorofmorethan 300scientificpapersandseveraltextbooks.
RiccardoLeardi wasborninNoviLigure(Italy)onOctober17,1959.
In1983hegraduatedcumlaudeinPharmaceuticalChemistryandTechnologyattheFacultyof PharmacyoftheUniversityofGenova..
HisactualpositionisAssociateProfessorattheDepartmentofPharmacyoftheSchoolof MedicalandPharmaceuticalSciencesoftheUniversityofGenoa.In2013hegotthequalification forfullprofessorinAnalyticalChemistry.
Since1985hehasbeenworkinginthesectionofAnalyticChemistryoftheDepartmentofPharmacyoftheUniversityofGenova,andhisresearch fieldisChemometrics.
Hisinterestsaremainlydevotedtoproblemsofclassificationandregression(appliedespecially tofood,environmentalandclinicaldata),experimentaldesign,processoptimization,multivariate processmonitoringandmultivariatequalitycontrol.
Hisoriginalresearchfocusedmainlyongeneticalgorithms,especiallyintheirapplicationtothe problemofvariableselection,andthree-waymethods.
HedevelopedthechemometricalsoftwaresCAT(ChemometricAgileTool)andBasiCAT,both freelydownloadablefromthesitehttp://gruppochemiometria.it/index.php/software.
Heisauthorofalmost150papersandmorethan130communicationsinnationalandinternationalmeetings,severalofwhichasinvitedspeaker;hewasinvitedtogivetalksandcoursesinseveral industriesandresearchcenters.
HeorganizestwoschoolsofChemometrics(MultivariateAnalysis;ExperimentalDesign),each heldtwiceayearattheUniversityofGenoa.
SinceNovember2002hestartedhisactivityofchemometricconsultancy.
Prof.FedericoMarini wasborninRome,Italy,in1977andhereceivedhisMSc(2000)andPhD (2004)fromSapienzaUniversityofRome.HeiscurrentlyassociateprofessorofChemometricsat SapienzaUniversityofRome.In2006,hewasawardedtheYoungResearcherPrizefromItalian ChemicalSocietyandin2012hewontheChemometricsandIntelligentLaboratorySystemsAward “forhisachievementsinchemometrics”.HehasbeenvisitingresearcherinvariousUniversities (Copenhagen,Stellenbosch,Silesia,Lille).Hisresearchactivityisfocusedonallaspectsofchemometrics,rangingfromtheapplicationofexistingmethodstorealworldproblemsindifferent fields tothedesignanddevelopmentofnovelalgorithms.Heisauthorofmorethan150papersininternationaljournals,andrecentlyheeditedandcoauthoredthebookChemometricsinfoodchemistry (Elsevier).HeismemberoftheEditorialboardsofChemolab,AnalyticaChimicaActa,J.ofChemometrics,J.ofNIRSpectroscopy,J.ofSpectralImagingandheservesasAssociateEditorforChemometricsinWiley’sEncyclopediaofAnalyticalChemistry.Heisthepastcoordinatorofthe ChemometricgroupoftheItalianChemicalSocietyandthecoordinatoroftheChemometricstudy groupofEUCheMS.
AlejandroC.Olivieri wasborninRosario,Argentina(07/28/1958).HeobtainedhisB.Sc.fromthe CatholicUniversity(1982),andhisPh.D.fromtheNationalUniversityofRosario(1986).Hedid PostdoctoralResearchattheUniversityofIllinois,Urbana-Champaign,USA.In1990,hereturned totheUniversityofRosario,andjoinedtheNationalResearchCouncil(CONICET).Hefounded aresearchgroupinchemometricsinanalyticalchemistry,publishingabout250papersininternationaljournals,booksandbookchapters,andsupervisedninePh.D.theses.Hereceivedseveral nationalandinternationalawards,includingtheJohnSimonGuggenheimMemorialFoundation fellowship(2001–2002).In2018hepublished “Introductiontomultivariatecalibration.Apractical approach”,abookwhichwasselectedbyChoice,fromtheAssociationofCollegeandResearch Libraries(ACRL)asoneoftheOutstandingAcademicTitlesfor2019.
Dr.WilliamRayens isProfessorandtheDr.BingZhangEndowedDepartmentChairintheDepartmentofStatisticsattheUniversityofKentucky.Rayenshasanextensiveresearchrecordfocused primarilyonthedevelopmentofmultivariateandmulti-waystatisticalmethodologies,mostly relatedtoproblemsinchemistryandtheneurosciences.HehasmentoredseveralPh.D.students andhasbeenhonoredatboththeCollegeandtheUniversitylevelasanoutstandingteacher.Rayens alsoservedasAssistantProvostforGeneralEducationduringwhichtimehewastaskedwithimplementingnewgeneraleducationreformsattheUniversityofKentucky,the firstchangestothat programinalmost30years.Hedesignedtheone-of-a-kindTechnologicallyEnhancedActive LearningroomsintheUniversity’smulti-milliondollarJacobsScienceBuilding.Dr.Rayensreceived hisPh.D.inmathematicsfromDukeUniversityin1986.
LuisA.Sarabia receivedhisPh.D.inStatisticsfromdeUniversityofValladolid(Spain)in1979. Since1974,hehasbeenteachingStatistics,MathematicsandDesignofExperimentsmostlytograduateandpostgraduatestudentsofChemistry.In2000hereachedthepositionofprofessoratthe UniversityofBurgos.HeiscurrentlydirectoroftheDepartmentofMathematicsandComputation andamemberoftheresearchgroupChemometricsandQualimetrics(officiallyrecognizedas consolidatedresearchgroup,UIC-237).Heisauthorandco-authorofaround140papers,7chapter ofbookandapproximately160communicationsininternationalmeetings.Hewasco-founderof ColloquiumChemiometricumMediterraneum.Hisresearchinterestareinmultivariatestatistics, n-wayprocedures,evolutionaryalgorithmsformultiresponseoptimization,designofexperiments, QbDandPATwithapplicationtoregulatedchemicalanalysis,foodsafety,foodcharacterizationand frauddetection.
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INMEMORYOFROGERPHANTANLUU
“Scienceevolvesbymeansofresearch.Scientificresearchisbasedonexperiments(GalileoGalilei,Twonew sciences,1638).Withtimeexperimentshavebecomingmoreandmorecomplex.Soscientistsused “experimentaldesign(DOE,designofexperiments)” asausefultool.Only40yearsagoRogerPhanTanLuusuggested thatDOEisthecoreoftheMethodologyofexperimentalresearch,muchmorethanatool,aphilosophy.
TheresearchworkofRogerPhanTanLuuincludesnewtools,theorganizationofdesignforcomplex experiments,andalotofapplications.Toperformresearchworkonarealproblemitisnecessarytoknowvery welltheproblem.Obvious.Whentheexpertoftheproblemasksforthehelpoftheexpertofdesign,the problemexpertmustknowjustsomebaseelementsoftheMethodology.TheexpertofMethodologyinstead muststudytohaveadeepknowledgeoftheproblem,inmuchdetail.InthiswayRogeraccumulatedknowledge,i.e.,experience,inmany fieldsofresearch.Theresultofnearly50yearsofactivitywasacompletescientist, fromtheorytonewtools,toapplications.
Acompletescientistisalwaysateacher.Rogerwasagreatteacher,notonlyinhisAix-MarseilleUniversity,but throughouttheworld.Hehadtherareabilitytocapturetheattentionofstudent,transformingaboringheavy sequenceoftheoremsintoacompelling,instructiveshow.Forthestudentsapleasure,notapain. Thisdescriptionisthatofthepublicman.
Theprivatemanwas(outsidethefamily)aloner.Onlyinthelast20yearsofthepastcenturydidhemake contactintheorganizationofschools(Eurochemometrics,Erasmusstages)ofchemometricsandexperimental designforsomepeopleoflargeaffinity.Withthesepeople,heopenedhimselftofriendship.Asoneofhis friends,Ireceivedfromhimverymuch.Itwaspossibleformetoappreciatehisgenerosity,hishumor,hisspeed toanswertoinvitation(andofcoursetoworktogether).
Friendshipdetailsareveryintimate,notreadytobedescribed.Forfriendsthe finalseparationisavery hardcontinuoussentiment.Memorieshelp.Asafriend,asacommonscientist,alwaysIwillremember.
MicheleForina
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CONTRIBUTORSTOVOLUME1
BWBader
SandiaNationalLaboratories,Albuquerque,NM,USA
ABeal
NemrodWSAS,Marseille,France
JMBernardo
UniversitatdeValència,Valencia,Spain
AndreyBogomolov
Endress þ HauserLiquidAnalysisGmbH þ Co.KG, Gerlingen,Germany;andSamaraStateTechnical University,Samara,Russia
RichardGBrereton
SchoolofChemistry,UniversityofBristol,Bristol, UnitedKingdom
BCampisi
DepartmentofEconomics,Business,Mathematicsand Statistics,UniversityofTrieste,Trieste,Italy
JohanECarlson
DepartmentofComputerScienceandElectrical Engineering,LuleåUniversityofTechnology,Luleå, Sweden
RolfCarlson
DepartmentofChemistry,FacultyofScience,University ofTromsoe,Tromsoe,Norway
GeorgiaCharkoftaki
DepartmentofEnvironmentalHealthSciences,Yale SchoolofPublicHealthYaleUniversity,NewHaven, CT,UnitedStates
BiekeDejaegher
AnalyticalChemistry,AppliedChemometricsand MolecularModelling,VrijeUniversiteitBrussel VUB, Brussels,Belgium
PaulHCEilers
DepartmentofBiostatistics,ErasmusUniversityMedical CenterRotterdam,TheNetherlands
SLREllison
LGCLimited,Teddington,Middlesex,UnitedKingdom
JasperEngel
Biometris,WageningenUniversity&Research, Wageningen,TheNetherlands
KHEsbensen
KHEConsulting,Copenhagen,Denmark
BernardFrancq
InstituteofStatistics,BiostatisticsandActuarialSciences (ISBA),LouvainInstituteforDataAnalysisand Modeling(LIDAM),UniversitécatholiquedeLouvain (UCLouvain),Louvain-la-Neuve,Belgium;and CMCStatisticalSciences,GSKVaccines,Rixensart, Belgium
BernadetteGovaerts
InstituteofStatistics,BiostatisticsandActuarialSciences (ISBA),LouvainInstituteforDataAnalysisand Modeling(LIDAM),UniversitécatholiquedeLouvain (UCLouvain),Louvain-la-Neuve,Belgium
AnaHerrero
DepartamentodeQuímica,FacultaddeCiencias, UniversidaddeBurgos,Burgos,Spain
HCJHoefsloot UniversityofAmsterdam,Amsterdam,Netherlands
KasJHouthuijs AnalyticalChemistry,InstituteforMoleculesand Materials,RadboudUniversityNijmegen,Nijmegen, TheNetherlands
MiaHubert DepartmentofMathematics,KULeuven,Leuven, Belgium
JJJansen NetherlandsInstituteforEcology,Heteren,Netherlands
LPJulius
GlycomA/S,Esbjerg,Denmark
RiccardoLeardi DepartmentofPharmacy,UniversityofGenoa,Genoa, Italy
FedericoMarini
DepartmentofChemistry,UniversityofRomeLa Sapienza,Rome,Italy
RebeccaMarion
InstituteofStatistics,BiostatisticsandActuarialSciences (ISBA),LouvainInstituteforDataAnalysisand Modeling(LIDAM),UniversitécatholiquedeLouvain (UCLouvain),Louvain-la-Neuve,Belgium
ManonMartin
InstituteofStatistics,BiostatisticsandActuarialSciences (ISBA),LouvainInstituteforDataAnalysisand Modeling(LIDAM),UniversitécatholiquedeLouvain (UCLouvain),Louvain-la-Neuve,Belgium;andFond NationaldeleRechercheScienti fique,Brussels,Belgium
MCruzOrtiz
DepartamentodeQuímica,FacultaddeCiencias, UniversidaddeBurgos,Burgos,Spain
MPavan
JointResearchCentre,EuropeanCommission,Ispra, Italy
RPhan-Tan-Luu
NemrodWSAS,Marseille,France;andUniversityPaul Cezanne,MarseilleCedex,France
FFPitard
FrancisPitardSamplingConsultants,Broom field,CO, USA
MSagrarioSánchez
DepartamentodeMatemáticasyComputación,Facultad deCiencias,UniversidaddeBurgos,Burgos,Spain
LuisASarabia
DepartamentodeMatemáticasyComputación,Facultad deCiencias,UniversidaddeBurgos,Burgos,Spain
AKSmilde
UniversityofAmsterdam,Amsterdam,Netherlands
MichelThiel
InstituteofStatistics,BiostatisticsandActuarialSciences (ISBA),LouvainInstituteforDataAnalysisand Modeling(LIDAM),UniversitécatholiquedeLouvain (UCLouvain),Louvain-la-Neuve,Belgium;and StatisticsandDecisionSciences,Janssen Pharmaceutical,Beerse,Belgium
MThompson BirkbeckCollege,UniversityofLondon,London,United Kingdom
RTodeschini UniversityofMilano Bicocca,Milan,Italy
RafaelCelaTorrijos CRLFUniversityofSantiagodeCompostela,Santiago, Spain
YvanVanderHeyden AnalyticalChemistry,AppliedChemometricsand MolecularModelling,VrijeUniversiteitBrussel VUB, Brussels,Belgium
VasilisVasiliou
DepartmentofEnvironmentalHealthSciences,Yale SchoolofPublicHealthYaleUniversity,NewHaven, CT,UnitedStates
DJVis
UniversityofAmsterdam,Amsterdam,Netherlands
DVoinovich
DepartmentofChemicalandPharmaceuticalSciences, UniversityofTrieste,Trieste,Italy
BeataWalczak InstituteofChemistry,UniversityofSilesia,Katowice, Poland
JAWesterhuis UniversityofAmsterdam,Amsterdam,Netherlands
SUBJECTCLASSIFICATION
Statistics
QualityofAnalyticalMeasurements:StatisticalMethodsforInternalValidation
ProficiencyTestinginAnalyticalChemistry
QualityofAnalyticalMeasurements:UnivariateRegression
RobustandNonparametricStatisticalMethods
BayesianMethodologyinStatistics
Robustmultivariatestatisticalmethods
AnIntroductiontotheTheoryofSampling:AnEssentialPartofTotalQualityManagement RepresentativeSampling,DataQuality,Validation:ANecessaryTrinityinChemometrics
ExperimentalDesign
Introduction:ExperimentalDesigns
ScreeningStrategies
TheStudyofExperimentalFactors
ResponseSurfaceMethodology
ExperimentalDesignforMixtureStudies
NonclassicalExperimentalDesigns
Designingamulticomponentcalibrationexperiment:basicprinciplesanddiagonalapproach
AnalysisofVariance
GeneralLinearModels
MultisetDataAnalysis:ANOVASimultaneousComponentAnalysisandRelatedMethods
RegularizedManova
ANOVA TP
Optimization
ConstrainedandUnconstrainedOptimization
SequentialOptimizationMethods
Optimization:SteepestAscent,SteepestDescent,andGradientMethods
MulticriteriaDecision-MakingMethods
GeneticAlgorithmsinChemistry
AGuidedTourofPenalties
ParticleSwarmOptimization
LinearSoft-Modeling
LinearSoft-Modeling:Introduction
PrincipalComponentAnalysis:Concept,GeometricalInterpretation,MathematicalBackground,Algorithms,History,Practice PrincipalComponentAnalysis
IndependentComponentAnalysis
IndependentcomponentanalysisinAnalyticalChemistry
IntroductiontoMultivariateCurveResolution
Two-WayDataAnalysis:EvolvingFactorAnalysis
Two-WayDataAnalysis:DetectionofPurestVariables
Two-WayDataAnalysis:MultivariateCurveResolution j NoniterativeResolutionMethods
Two-WayDataAnalysis:MultivariateCurveResolution j IterativeResolutionMethods
Two-WayDataAnalysis:MultivariateCurveResolution j ErrorinCurveResolution
EstimationoffeasiblebandsinMultivariateCurveResolution
MultiwayDataAnalysis:Eigenvector-BasedMethods
MultilinearModels:IterativeMethods
MultisetDataAnalysis:ExtendedMultivariateCurveResolution
TensorSimilarityinChemometrics
BayesianMethodsforFactorAnalysisinChemometrics
TimeSeriesModeling
OtherTopicsinSoft-Modeling:MaximumLikelihood-BasedSoft-ModelingMethods FiguresofMerit
UnsupervisedLearning
UnsupervisedDataMining:Introduction
DataMapping:LinearMethodsversusNonlinearTechniques
Tree-BasedClusteringandExtensions
Model-BasedClustering
CommonClusteringAlgorithms
Density-BasedClusteringMethods
OtherProblemsWithDataAnalysis
FeatureSelection:Introduction
FeatureSelectionintheWaveletDomain:AdaptiveWavelets MissingData
CompositionalDataAnalysisinChemometrics
SparseMethods
DataPreprocessing
PreprocessingMethods
EvaluationofPreprocessingMethods
Model-basedpreprocessinginvibrationalspectroscopy
NormalizationandClosure
VariableShiftandAlignment
BackgroundEstimation,Denoising,andPreprocessing
DenoisingandSignal-to-NoiseRatioEnhancement:ClassicalFiltering
DenoisingandSignal-to-NoiseRatioEnhancement:Derivatives
DenoisingandSignal-to-NoiseRatioEnhancement:Splines
DataQualityandDenoising:aReview
Model-BasedPreprocessingandBackgroundElimination:OSC,OPLS,andO2PLS
RegressionandClassification
CalibrationMethodologies
VariableSelection
PartialLeastSquares
MultivariateApproaches:UVE-PLS
DataFusion
MultiblockandThree-WayDataAnalysis
TransferofMultivariateCalibrationModels
RobustMultivariateMethodsinChemometrics/RobustandSparseMultivariateMethodsinChemometrics
RegressionDiagnostics
Model-BasedDataFitting
LinearApproachesforNonlinearModeling
ComputationallyIntensiveNonlinearRegressionMethods
NeuralNetworks
FeedforwardNeuralNetworks
KernelMethods
Classification:BasicConcepts
ValidationofClassifiers
StatisticalDiscriminantAnalysis
SoftIndependentModelingbyClassAnalogy
DecisionTreeModelinginClassification
RandomForestandEnsembleMethods
MultivariateApproachestoClassificationUsingGeneticAlgorithms
MultiwayClassification
DeepLearningTheoreticalChapterforchemometrician
Applications
ChemometricsinElectrochemistry
ChemometricsinthePharmaceuticalIndustry
EnvironmentalChemometrics
ResamplingandTestinginRegressionModelswithEnvironmetricalApplications
ApplicationofChemometricsintheFoodSciences
ChemometricsinForensics
ChemometricAnalysisofSensoryData
SmartSensors
StatisticalControlofMeasuresandProcesses
BestPracticeandPerformanceofHardwareinProcessAnalyticalTechnology(PAT) APrerequisitetoAvoid PitfallsinDataAnalytics
MultivariateStatisticalProcessControlandProcessControl,UsingLatentVariables
BatchProcessModelingandMSPC
ChemometricsinRamanspectroscopy
ChemometricsinNIRHyperspectralImaging TheoryandApplicationsintheAgriculturalCropsandProductsSector MassSpectroscopicImaging:ChemometricDataAnalysis
Fastanalysis,Processing,andModelingofHyperspectralVideos:ChallengesandPossibleSolutions ImageProcessing
ChemometricsAnalysisofBigData
SystemsBiology
AnalysisofMetabolomicsData
DataProcessingforRNA/DNASequencing
AnalysisofMegavariateDatainFunctionalOmics
SpectralMapAnalysisofMicroarrayData
ChemometricsinFlowCytometry
ChemometricsforQSARModeling
Chemoinformatics
High-PerformanceGRIDComputinginChemoinformatics
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PREFACE
Some50yearsago,the firstpublicationsappearedontheuseofcomputer-aidedmathematicstoanalyze chemicaldata.Withthosepublications,themodern fieldofchemometricswaslaunched.Boththespeedand powerofcomputersandthesophisticationofanalyticalinstrumentationhavemadegreatleapsintheinterveningtime.Thereadyavailabilityofchemometricsoftware,coupledwiththeincreasingneedforrigorous, systematicexaminationofever-largerandmoresophisticatedsetsofmeasurementsfrominstrumentationhas generatedstronginterestinreliablemethodsforconvertingthemountainsofmeasurementsintomore manageablepilesofresults,andforconvertingthoseresultsintonuggetsofusefulinformation.Interestin applicationofchemometricshasspreadwellbeyondchemistswithaneedtounderstandandinterprettheir measurements;nowchemometricsishelpingtomakeimportantcontributionsinprocessengineering,in systemsbiology,inenvironmentalscience,andotherdisciplinesthatrelyonchemicalinstrumentation,toname onlyafewareas.
Inthe12yearssincethe firsteditionofthisbookappeared,therehasbeenconsiderablechangeinthe fields ofdatascienceandofchemometrics.Asapplicationsofchemometricscontinuetogrow,sotoodoesisthe methodologyofchemometrics.After50years,chemometricsisascienti fic fieldwithmatureareas,butitisalso a fieldwherechangecontinuestooccuratarapidpace,drivenbothbyadvancesinchemicalinstrumentation andmeasurementandbycloseconnectionofchemometricswiththedatascience,machinelearning,statistics andsignalprocessingresearchcommunities.Theinterfaciallocationofchemometrics,fallingbetween measurementsontheonesideandstatisticalandcomputationaltheoryandmethodsontheother,poses achallengetothenewpractitioner:gainingsufficientbreadthanddepthofunderstandingindatascienceand learninginwhatwaysdatascienceconnectswithmeasurementchemistry,inordertousechemometrics effectively.
Thefourvolumesof ComprehensiveChemometrics,2ndEd. aretheresultofameetinginOxfordinJanuary, 2017,wheretheeditorsplannedarevisedworkthatwouldupdatemostoftheworkcoveredinthe firstedition andwouldcoveremergingareasofchemometricresearch,whileprovidingasamplingofcurrentapplications. Ourgoalwastobringourreferenceworkcurrentwiththeadvancesinchemometricsthathaveoccurredsince 2006,withatreatmentthatwouldserveboththenewandtheexperiencedpractitioner.
Whathasresultedfromthiscollaborationisaresourcethatcapturesthepracticeofchemometricsnow.The fourvolumesintherevisedworknowinclude119chapters,with33new,35reprintedand51updatedchapters, makingthisthemostwide-reachinganddetailedoverviewofthe fieldofchemometricseverpublished. ComprehensiveChemometrics2ndEd. offersdepthandrigortothenewpractitionerenteringthe field,andbreadth andvariedperspectivesoncurrentliteraturetomoreexperiencedpractitionersaimingtoexpandtheirhorizons. Softwareanddatasets,bothofwhichareespeciallyvaluabletothoselearningthemethods,areprovidedin somechapters.Thecoverageisnotonlycomprehensive,itisauthoritativeaswell;authorscontributingto ComprehensiveChemometrics2ndEd. areamongthemostdistinguishedpractitionersofthe field.
ComprehensiveChemometrics2ndEd. wouldnothavebeenpossiblewithouttheconsiderablehelpofthe EditorialBoard,whoassistedinselectingauthorsandreviewingchapters.Forthisedition,ourBoardincluded RichardBrereton,MarinaCocchi,AnnaDeJuan,RiccardoLeardi,RogerPhanTanLu,FedericoMarini,William Rayens,LuisSarabia,AlejandroOlivieriandRafaelCela.
ThisneweditionwouldnothavebeenpossiblewithoutthehardworkofthestaffatElsevier.Wealsoowe thankstoRachelConway,SeniorAcquisitionsEditoratElsevier,forsupportingtheprojectandseeingthe projectoff,toSeanSimms,whotookoverthetaskofAcquisitionsEditorin2019,toDhivyaKarunagaranand BrindaSubramanianfortheirhelpinensuringthatsubmissionsmettherequirementsforpublication,and
Preface
especiallytoPaulaDavies,ourContentProjectManager,foroverseeingtheentireproject,keepingtrackofthe duedatesandsubmissions,encouragingauthorsasneeded,andhelpingustokeeptotheproductionschedule. Finally,weextendspecialthankstoallofourauthorswhoseeffortshavemadetheworkthevaluablereference thatitis.
StevenBrown RomàTauler BeataWalczak
March,2020
CONTENTSOFALLVOLUMES
EditorsinChief v SectionEditors vii
InmemoryofRogerPhanTanLuu xi
ContributorstoVolume1 xiii
SubjectClassi fication xv
Preface xix
VOLUME1
1.01QualityofAnalyticalMeasurements:StatisticalMethodsforInternalValidation1 MCruzOrtiz,LuisASarabia,MSagrarioSánchez,andAnaHerrero
1.02ProficiencyTestinginAnalyticalChemistry53 MThompsonandSLREllison
1.03QualityofAnalyticalMeasurements:UnivariateRegression71 MCOrtiz,MSSánchez,andLASarabia
1.04RobustMultivariateStatisticalMethods107 MiaHubert
1.05BayesianMethodologyinStatistics123 JMBernardo
1.06RobustMethodsforHigh-DimensionalData149 MiaHubert
1.07AnIntroductiontotheTheoryofSampling:AnEssentialPartofTotalQualityManagement173 FFPitard
1.08RepresentativeSampling,DataQuality,Validation ANecessaryTrinityinChemometrics185 KHEsbensenandLPJulius
1.09IntroductionExperimentalDesigns205 RCelaandRPhan-Tan-Luu
1.10ScreeningStrategies
209 RafaelCelaTorrijosandRogerPhan-Tan-Luu
1.11TheStudyofExperimentalFactors251 RolfCarlsonandJohanECarlson
1.12ResponseSurfaceMethodology287 LuisASarabia,MCruzOrtiz,andMSagrarioSánchez
1.13ExperimentalDesignforMixtureStudies327 DVoinovich,BCampisi,RPhan-Tan-Luu,andABeal
1.14NonclassicalExperimentalDesigns385 AurélieBealandRogerPhan-Tan-Luu
1.15DesigningaMulti-ComponentCalibrationExperiment:BasicPrinciplesandDiagonalApproach411 AndreyBogomolov
1.16TheEssentialsonLinearRegression,ANOVA,GeneralLinearandLinearMixedModelsforthe Chemist
BernadetteGovaerts,BernardFrancq,RebeccaMarion,ManonMartin,andMichelThiel
1.17MultisetDataAnalysis:ANOVASimultaneousComponentAnalysisandRelatedMethods465 HCJHoefsloot,DJVis,JAWesterhuis,AKSmilde,andJJJansen
1.18RegularizedMultivariateAnalysisofVariance479 JasperEngel,KasJHouthuijs,VasilisVasiliou,andGeorgiaCharkoftaki
1.19ANOVA-TargetProjection(ANOVA-TP)495
FedericoMariniandBeataWalczak
1.20ConstrainedandUnconstrainedOptimization521 BWBader
1.21SequentialOptimizationMethods553 BiekeDejaegherandYvanVanderHeyden
1.22Optimisation:SteepestAscent,SteepestDescentandGradientMethods573 RichardGBrereton
1.23MulticriteriaDecision-MakingMethods585 MPavanandRTodeschini
1.24GeneticAlgorithmsinChemistry617 RiccardoLeardi
1.25AGuidedTourofPenalties635 PaulHCEilers
1.26ParticleSwarmOptimization649
FedericoMariniandBeataWalczak
2.01IntroductiontoLinearSoft-Modeling1 AnnadeJuanandRomàTauler
2.02PrincipalComponentAnalysis:Concept,GeometricalInterpretation,MathematicalBackground, Algorithms,History,Practice3 KHEsbensenandPGeladi
2.03PrincipalComponentAnalysis17 PaulGeladiandJohanLinderholm
2.04IndependentComponentAnalysis39 FWestadandMKermit
2.05IndependentComponentAnalysisinAnalyticalChemistry57 HadiParastar
2.06IntroductiontoMultivariateCurveResolution85 SarahCRutan,AnnadeJuan,andRomàTauler
2.07Two-WayDataAnalysis:EvolvingFactorAnalysis95 MMaederandAdeJuan
2.08Two-WayDataAnalysis:DetectionofPurestVariables107 WillemWindig,AndreyBogomolov,andSergeyKucheryavskiy
2.09Two-WayDataAnalysis:MultivariateCurveResolution:NoniterativeResolutionMethods137 ZhiminZhang,PanMa,andHongmeiLu
2.10Two-WayDataAnalysis:MultivariateCurveResolution,IterativeMethods153 AnnadeJuan,SarahCRutan,andRomàTauler
2.11MultivariateCurveResolution ErrorinCurveResolution173 RomàTaulerandMarcelMaeder
2.12OntheAmbiguityUnderlyingMultivariateCurveResolutionMethods199 MathiasSawall,HenningSchröder,DeniseMeinhardt,andKlausNeymeyr
2.13MultiwayDataAnalysis:Eigenvector-BasedMethods233 JFerré,RBoqué,andNMFaber
2.14MultilinearModels,IterativeMethods267 GiorgioTomasi,EvrimAcar,andRasmusBro
2.15MultisetDataAnalysis:ExtendedMultivariateCurveResolution305 RomàTauler,MarcelMaeder,andAnnadeJuan
2.16TensorSimilarityinChemometrics337 FrederikVanEeghemandLievenDeLathauwer
2.17BayesianMethodsforFactorAnalysisinChemometrics355 EunSugParkandRomàTauler
2.18TimeSeriesAnalysisMethodsinChemometrics371 StevenDBrown
2.19OtherTopicsinSoft-Modeling:MaximumLikelihood-BasedSoft-ModelingMethods399 PDWentzell
2.20FiguresofMerit 441 FrancoAllegriniandAlejandroCOlivieri
2.21UnsupervisedDataMining:Introduction465 DCoomans,CSmyth,ILee,THancock,andJYang
2.22DataMapping:LinearMethodsversusNonlinearTechniques479 RWehrens
2.23Tree-BasedClusteringandExtensions491 THancockandCSmyth
2.24Model-BasedClustering 509 GJMcLachlan,SIRathnayake,andSXLee
2.25CommonClusteringAlgorithms531 IckjaiLeeandJianhuaYang
2.26Density-BasedClusteringMethods565 MDaszykowskiandBWalczak
2.27FeatureSelection:Introduction581 BKLavine
2.28FeatureSelectionintheWaveletDomain:AdaptiveWavelets587 DADonald,YLEveringham,LWMcKinna,andDCoomans
2.29MissingData
615 FArteaga,AFolch-Fortuny,andAFerrer
2.30CompositionalDataAnalysisinChemometrics641 PeterFilzmoserandKarelHron
2.31SparseMethods
663 AhmadMani-Varnosfaderani
VOLUME3
3.01Pre-processingMethods 1 Jean-MichelRoger,Jean-ClaudeBoulet,MagidaZeaiter,andDouglasNRutledge
3.02EvaluationofPreprocessingMethods77 HJonssonandJGabrielsson
3.03Model-BasedPre-ProcessinginVibrationalSpectroscopy83 AchimKohler,JohanneHeitmannSolheim,ValeriaTafintseva,BorisZimmermann,andVolhaShapaval
3.04NormalizationandClosure101 MBylesjö,OCloarec,andMRantalainen
3.05VariableShiftandAlignment115 RengerHJellema,AbelFolch-Fortuny,andMargrietMWBHendriks
3.06BackgroundEstimation,Denoising,andPreprocessing137 JTrygg,JGabrielsson,andTLundstedt
3.07DenoisingandSignal-to-NoiseRatioEnhancement:ClassicalFiltering143 DFThekkudanandSCRutan
3.08DenoisingandSignal-to-NoiseRatioEnhancement:Derivatives157 V-MTaavitsainen
3.09DenoisingandSignal-to-NoiseRatioEnhancement:Splines165 V-MTaavitsainen
3.10DataQualityandDenoising:AReview179 MSReis,PMSaraiva,andBRBakshi
3.11ModelBasedPreprocessingandBackgroundElimination:OSC,OPLS,andO2PLS205 MBylesjöandMRantalainen
3.12CalibrationMethodologies213 JohnHKalivasandStevenDBrown
3.13LinearRegressionModeling:VariableSelection249 RobertoKawakamiHarropGalvão,MárioCésarUgulinodeAraújo,and SófaclesFigueredoCarreiroSoares
3.14AnElementalPerspectiveonPartialLeastSquares295 WilliamSRayens
3.15MultivariateApproaches:UVE-PLS309 VCentner
3.16DataandModelFusioninChemometrics317 StevenDBrown
3.17Multi-BlockandThree-WayDataAnalysis341 MohamedHanafi,ElMostafaQannari,andBenoitJaillais
3.18TransferofMultivariateCalibrationModels359 StevenDBrown
3.19RobustMultivariateMethodsinChemometrics393 PeterFilzmoser,SvenSerneels,RicardoMaronna,andChristopheCroux
3.20RegressionDiagnostics 431 JoanFerréBaldrich
3.21Model-BasedDataFitting477 MMaeder,NMcCann,SClifford,andGPuxty
3.22LinearApproachesforNonlinearModeling497 HChenandBRBakshi
3.23ComputationallyIntensiveNonlinearRegressionMethods505 BinLi,BhavikRBakshi,andPremGoel
3.24Non-linearModeling:NeuralNetworks519 FedericoMarini
3.25Feed-ForwardNeuralNetworks543 BKLavineandTRBlank
3.26KernelMethods 555 JSuykens
3.27Classification:BasicConcepts567 BKLavineandWSRayens
3.28ValidationofClassifiers 575 BKLavine
