Chemometrics: Theory and Application

INDEX

Downloaded by 117.253.98.148 on November 30, 2015 | http://pubs.acs.org Publication Date: June 1, 1977 | doi: 10.1021/bk-1977-0052.ix001

A Absorbance, spectrophotometric Abstract factor analysis Acid rain ADAPT architecture Additivity model AED AFA Analysis classification continuous property factor linear discriminant nonlinear regression unsupervised Antibacterial potency of N-benzyl erythromycins Antibacterial potency of nitrophenols Applications of pattern recognition to structure-activity relations ARCH obsidian data Architecture, ADAPT ARTHUR Augmented environment descriptors .. Automated data analysis using pattern recognition techniques

67 53 80 174 175 165 180 53 15 15 53 46 153 15 161 159 173 24 175 14 180 174

Β BACLASS 32 BAGAUS 32 BAHIST 33 Barbiturate study 184 BASET 32 BASPLINE 32 BATEST 33 BAYES 32 Bayesian classification 21,32 BED 180 Behren-Fisher 35 N-Benzyl erythromycins, antibacterial potency of 161 Bona environment descriptors 180

C Calcium, concentration in blood serum Calculations, interpattern distance matrix

4 34

Category CHANGE CHCATEGORY CHDATA CHFEATURE CHJOIN Chromatography, gas-liquid Chronocoulometry CHSPLIT CHSUB CHUNCE CHXXX City-block distance Class maker

Classification s )

15 49,50 50 50 21,50 50 68 127 50 50 50 49 19,35 177

analysis based on interpattern distance of complex mixtures linear multiple binary nonparametric methods of parametric methods of Classifiers Clustering hierarchical Q-mode unsupervised Compensation, enthalpy-entropy Complex mixtures, classification of .... Comprehensive statistical screening program Continuous property analysis CORREL Correlation coefficient Correlation matrix CPC Cresolphthalein complexone Crystals, spin labels in inclusion CUM

15 42 172 131 130 169 169 169 22 82 41 192 172 237 15 33 199 82 8 4 120 223

D Data vector DEA Dendrogram, hierarchical De novo model Descriptor developer Deviation, residual standard Dialysis DIF Discriminant developer

In Chemometrics: Theory and Application; Kowalski, B.; ACS Symposium Series; American Chemical Society: Washington, DC, 1977.

15 8 82 185 178 57 4 224 183

CHEMOMETRICS : THEORY AND APPUCATION

286 Discriminant function development.... 170 DISTANCE 34 DISTANCE-HIER 22 Distance city-block 19 Gaussian feature-space 36 Gaussian overlap-integral 19,35 interpattern, classification based on 42 Mahalanobis 19 Diversity, limited 249 Drug activity 71


£ Eigenanalysis 84 ENDIT 49 Enthalpy-entropy compensation 192 Enthalpy-entropy pairs 194 Environment descriptors 180 Equation, statistical compensation 200 Error embedded 53 extracted 53 function, imbedded 61 real 53 root-mean-square 58 theory of 53,54 Erythromycins, N-benzyl, antibac terial potency of 161 ETR 254 Evaluation set 16 Extra thermodynamic relationships .... 254 Extracted error 53 Extrathermodynamic model 165 F FA Factor(s) analysis defined indicator function Feature selection by weighting Feedback feature selection File generator Function, factor indicator

53 53 1 54,64 15 43 171,184 176 54

G Gas-liquid chromatography Gaussian feature-space distance Gaussian overlap-integral distance Global models GRAB

68 36 .19,35 244 44

H Hansch HCL-A

165 8

HCL-B HIER Hierarchical clustering Hierarchical dendrogram 8HQ-A 8HQ-B Hyperplane Hyperspace

8 21,41 22 82 8 8 170 170

I IE Imbedded error Inclusion crystals, spin labels in IND INDUMP INFILL INPUT Input, secondary Intermeasurent correlations Interpattern distance, classification based on Interpattern distance matrix calculations Interval, limited

53 53,61 120 54 49 49 49 1 33 42 34 249

Κ KACROSS 37 KADISP 38 KAMALIN 38 KAORTH 38 KAPICK 38 KAPRIN 37 Karhunen-Loève transform 19,29,39 KARLOV 39 KATRAN 37 KAVARI 37 KAVECTOR 38 KNN 42 Kolomogorov-Smirnov test 33,229 Kolomogorov-Smirnov two sample text 222 L Labels, spin lipid Learning machine( s ) attributes LEAST LEDISC LEPIECE LESLT LFER Lilliefors test of normabty Limited diversity Limited interval Linear classifications


117 117 169 171 46 46 47 46 165,254 223 249 249 131

INDEX

287

Linear ( continued ) discriminant analysis free energy relationships Lipid spin labels

46 254 117


M Mahalanobis distance 19,35 Mapping 8 Maps, single species 81 Mass spectra 68 Materials science 172 Mathematical models 59 Measurement 15 Measurement-by-measurement plots .. 22 Membrane systems, spin labels in model 123 Modeling of chemical experiments 173 Models, global 244 MOLMEC 177 Monte Carlo simulation 232 MULTI 47 Multiple binary classifications 130

Property Pythagorean relationship Q Quantum mechanical methods Q-mode clustering

166 82

R Rain, acid Rain chemistry RE Real error Recognition, pattern REGRESS Regression algorithm Regression analysis, nonlinear Residual standard deviation Responses Root-mean-square error Rotation, varimax RSD

80 80

53 53 16 48 205 153 57 3 58 86

57

S

Ν

NEW 49 NIPALS 265 Nitrophenols, antibacterial potency of 159 Nitroxide free radicals 117 NLM 42 NMR 65 Nonlinear mapping 42 Nonlinear regression analysis 153 Nonparametric methods of classification 169 Nonparametric testing 229 Norbornane 267 Normality, Lilliefors test of 223 Ο

Object Optimization Output, secondary

16 58

15 1,3,8 3 Ρ

Parametric methods of classification 169 Pattern recognition 16,166 chemical applications of 172 PLANE 47 Plots, measurement-by-measurement.. 22 PNN 43 Prediction of properties from molecular structure 173 Preprocessor 183 Principal components 254 Prior feature selection 183

SCALE SELECT Semiempirical linear free energy related model SICLASS SICSVA SIJACOBI

SIMCA

45 44 165 41 39 40

39,243,253

Single species maps SIPRINCO

81 40

sium

Spectral data analysis Spectrophotometric absorbances Spin labels in inclusion crystals lipid in model membrane systems Standard deviation, residual Statistical compensation equation Statistical isolinear multicategory analysis Statistics STEP Structure-activity relations, applica tions of pattern recognition to Structure-activity studies Structure, prediction of properties from molecular

40 172 67 117 120 117 123 57 200 39 219 48 173 165 173

Τ Target transformation Target-transformation factor analysis Test, Kolmogorov-Smirnov


75 73 229

CHEMOMETRICS:

288 Test set 1β Three-dimensional model builder 177 Threshold logic unit 170 TLU 170 Training set 16 Transform, Karhunen-Loève 19,29,39 Transformations, target 75 TREE 21,42 TTFA* ramifications of 78 TUMED 51 TUNE 21,49,51 TURAND 51 TUTRAN 51 TUXXX 49

V VACALC Varimax rotation Varivalues VARVAR VATKIT


50 86 86 22,49 50

w WED 180 WEIGHT 43 Weighted environment descriptors .... 180 Weighting, feature selection by 43

U UDRAW Uncertainty Unsupervised analysis Unsupervised clustering UTILIT Utilities

THEORY AND APPLICATION

X

176 16 15 41 49 49

XE XNORM

53 224 Ζ

Zinc


82

Chemometrics: Theory and Application

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