Chemometrics Statistics and Computer Application in Analytical Chemistry

386 Pages·2017·9.48 MB·English

by  Matthias Otto

MatthiasOtto
Chemometrics
MatthiasOtto
Chemometrics
StatisticsandComputerApplicationinAnalyticalChemistry
ThirdEdition
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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