Chemometrics with R: multivariate data analysis in the natural sciences and life sciences
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Heidelberg [u.a.]
Springer
2011
|
| Series: | Use R!
|
| Subjects: | |
| Online Access: | Inhaltstext Inhaltsverzeichnis |
| Physical Description: | XIV, 285 S. graph. Darst. |
| ISBN: | 9783642178405 3642178405 |
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Record in the Search Index
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IMAGE 1
CONTENTS
1 INTRODUCTION 1
PART I PRELIMINARIES
2 DATA 7
3 PREPROCESSING 13
3.1 DEALING WITH NOISE 13
3.2 BASELINE REMOVAL 18
3.3 ALIGNING PEAKS - WARPING 20
3.3.1 PARAMETRIC TIME WARPING 22
3.3.2 DYNAMIC TIME WARPING 26
3.3.3 PRACTICALITIES 31
3.4 PEAK PICKING 31
3.5 SCALING 33
3.6 MISSING DATA 38
3.7 CONCLUSION 39
PART II EXPLORATORY ANALYSIS
4 PRINCIPAL COMPONENT ANALYSIS 43
4.1 THE MACHINERY 44
4.2 DOING IT YOURSELF 46
4.3 CHOOSING THE NUMBER OF PCS 48
4.3.1 STATISTICAL TESTS 49
4.4 PROJECTIONS 51
4.5 R FUNCTIONS FOR PCA 53
4.6 RELATED METHODS 57
4.6.1 MULTIDIMENSIONAL SCALING 57
BIBLIOGRAFISCHE INFORMATIONEN HTTP://D-NB.INFO/1009481088
DIGITALISIERT DURCH
IMAGE 2
XII CONTENTS
4.6.2 INDEPENDENT COMPONENT ANALYSIS AND PROJECTION PURSUIT 60
4.6.3 FACTOR ANALYSIS 63
4.6.4 DISCUSSION 65
5 SELF-ORGANIZING MAPS 67
5.1 TRAINING SOMS 68
5.2 VISUALIZATION 71
5.3 APPLICATION 73
5.4 R PACKAGES FOR SOMS 76
5.5 DISCUSSION 77
6 CLUSTERING 79
6.1 HIERARCHICAL CLUSTERING 80
6.2 PARTITIONAL CLUSTERING 85
6.2.1 K-MEANS 85
6.2.2 K-MEDOIDS 87
6.3 PROBABILISTIC CLUSTERING 90
6.4 COMPARING CLUSTERINGS 95
6.5 DISCUSSION 97
PART III MODELLING
7 CLASSIFICATION 103
7.1 DISCRIMINANT ANALYSIS 104
7.1.1 LINEAR DISCRIMINANT ANALYSIS 105
7.1.2 CROSSVALIDATION 109
7.1.3 FISHER LDA I LL
7.1.4 QUADRATIC DISCRIMINANT ANALYSIS 114
7.1.5 MODEL-BASED DISCRIMINANT ANALYSIS 116
7.1.6 REGULARIZED FORMS OF DISCRIMINANT ANALYSIS 118 7.2
NEAREST-NEIGHBOUR APPROACHES 122
7.3 TREE-BASED APPROACHES 126
7.3.1 RECURSIVE PARTITIONING AND REGRESSION TREES 126 7.3.2 DISCUSSION
135
7.4 MORE COMPLICATED TECHNIQUES 135
7.4.1 SUPPORT VECTOR MACHINES 136
7.4.2 ARTIFICIAL NEURAL NETWORKS 141
8 MULTIVARIATE REGRESSION 145
8.1 MULTIPLE REGRESSION 145
8.1.1 LIMITS OF MULTIPLE REGRESSION 147
8.2 PCR 149
8.2.1 THE ALGORITHM 149
IMAGE 3
CONTENTS XIII
8.2.2 SELECTING THE OPTIMAL NUMBER OF COMPONENTS 152 8.3 PARTIAL LEAST
SQUARES (PLS) REGRESSION 155
8.3.1 THE ALGORITHM(S) 156
8.3.2 INTERPRETATION 160
8.4 RIDGE REGRESSION 163
8.5 CONTINUUM METHODS 165
8.6 SOME NON-LINEAR REGRESSION TECHNIQUES 165
8.6.1 SVMS FOR REGRESSION 165
8.6.2 ANNS FOR REGRESSION 168
8.7 CLASSIFICATION AS A REGRESSION PROBLEM 170
8.7.1 REGRESSION FOR LDA 170
8.7.2 DISCUSSION 172
P A RT IV MODEL INSPECTION
9 VALIDATION 175
9.1 REPRESENTATIVITY AND INDEPENDENCE 176
9.2 ERROR MEASURES 178
9.3 MODEL SELECTION 179
9.4 CROSSVALIDATION REVISITED 181
9.4.1 LOO CROSSVALIDATION 181
9.4.2 LEAVE-MULTIPLE-OUT CROSSVALIDATION 183
9.4.3 DOUBLE CROSSVALIDATION 183
9.5 THE JACKKNIFE 184
9.6 THE BOOTSTRAP 186
9.6.1 ERROR ESTIMATION WITH THE BOOTSTRAP 187
9.6.2 CONFIDENCE INTERVALS FOR REGRESSION COEFFICIENTS 190 9.6.3 OTHER R
PACKAGES FOR BOOTSTRAPPING 195
9.7 INTEGRATED MODELLING AND VALIDATION 195
9.7.1 BAGGING 196
9.7.2 RANDOM FORESTS 197
9.7.3 BOOSTING 202
10 VARIABLE SELECTION 205
10.1 TESTS FOR COEFFICIENT SIGNIFICANCE 206
10.1.1 CONFIDENCE INTERVALS FOR INDIVIDUAL COEFFICIENTS 207 10.1.2 TESTS
BASED ON OVERALL ERROR CONTRIBUTIONS 210 10.2 EXPLICIT COEFFICIENT
PENALIZATION 213
10.3 GLOBAL OPTIMIZATION METHODS 217
10.3.1 SIMULATED ANNEALING 218
10.3.2 GENETIC ALGORITHMS 225
10.3.3 DISCUSSION 232
IMAGE 4
XIV CONTENTS
PART V APPLICATIONS
11 CHEMOMETRIC APPLICATIONS 235
11.1 OUTLIER DETECTION WITH ROBUST PCA 235
11.1.1 ROBUST PCA 236
11.1.2 DISCUSSION 240
11.2 ORTHOGONAL SIGNAL CORRECTION AND OPLS 240
11.3 DISCRIMINATION WITH FAT DATA MATRICES 243
11.3.1 PCDA 244
11.3.2 PLSDA 248
11.4 CALIBRATION TRANSFER 251
11.5 MULTIVARIATE CURVE RESOLUTION 255
11.5.1 THEORY 256
11.5.2 FINDING SUITABLE INITIAL ESTIMATES 257
11.5.3 APPLYING MCR 261
11.5.4 CONSTRAINTS 263
11.5.5 COMBINING DATA SETS 265
PART VI APPENDICES
R PACKAGES USED IN THIS BOOK 271
REFERENCES 273
INDEX 283 |
| any_adam_object | 1 |
| author | Wehrens, Ron |
| author_facet | Wehrens, Ron |
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| dewey-full | 543.0285555 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 543 - Analytical chemistry |
| dewey-raw | 543.0285555 |
| dewey-search | 543.0285555 |
| dewey-sort | 3543.0285555 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Biologie Informatik |
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| publisher | Springer |
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| series2 | Use R! |
| spelling | Wehrens, Ron Verfasser aut Chemometrics with R multivariate data analysis in the natural sciences and life sciences Ron Wehrens Heidelberg [u.a.] Springer 2011 XIV, 285 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Use R! R Programm (DE-588)4705956-4 gnd rswk-swf Multivariate Analyse (DE-588)4040708-1 gnd rswk-swf Chemometrie (DE-588)4299578-4 gnd rswk-swf Chemometrie (DE-588)4299578-4 s Multivariate Analyse (DE-588)4040708-1 s R Programm (DE-588)4705956-4 s DE-604 X:MVB text/html http://deposit.dnb.de/cgi-bin/dokserv?id=3607976&prov=M&dok%5Fvar=1&dok%5Fext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=022526983&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Wehrens, Ron Chemometrics with R multivariate data analysis in the natural sciences and life sciences R Programm (DE-588)4705956-4 gnd Multivariate Analyse (DE-588)4040708-1 gnd Chemometrie (DE-588)4299578-4 gnd |
| subject_GND | (DE-588)4705956-4 (DE-588)4040708-1 (DE-588)4299578-4 |
| title | Chemometrics with R multivariate data analysis in the natural sciences and life sciences |
| title_auth | Chemometrics with R multivariate data analysis in the natural sciences and life sciences |
| title_exact_search | Chemometrics with R multivariate data analysis in the natural sciences and life sciences |
| title_full | Chemometrics with R multivariate data analysis in the natural sciences and life sciences Ron Wehrens |
| title_fullStr | Chemometrics with R multivariate data analysis in the natural sciences and life sciences Ron Wehrens |
| title_full_unstemmed | Chemometrics with R multivariate data analysis in the natural sciences and life sciences Ron Wehrens |
| title_short | Chemometrics with R |
| title_sort | chemometrics with r multivariate data analysis in the natural sciences and life sciences |
| title_sub | multivariate data analysis in the natural sciences and life sciences |
| topic | R Programm (DE-588)4705956-4 gnd Multivariate Analyse (DE-588)4040708-1 gnd Chemometrie (DE-588)4299578-4 gnd |
| topic_facet | R Programm Multivariate Analyse Chemometrie |
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