INDEX

Anhydrides, IR and Raman, 222

Anhydrides, IR, 233
Anhydrides, NIR, 187
Anhydrides, Raman, 247
Animal sciences, NIR and IR spectroscopic
applications, 83
Aperture diameter, 13
Aperture, infrared microspectroscopy, 30
Applications of NIR and IR spectroscopy,
82
Area normalization, 297
Aromatic compounds, NIR, 160-161
Aromatic systems, IR and Raman, 219
Aromaticity, chemical identification tests,
39-41
ATR, objectives, infrared microspectroscopy, 32
Attenuation (i.e., light or energy loss), 16
Autoscaling, 295

Absorbance spectrum, 4
Absorptivity (~), 3, 65
Acetylenes, IR and Raman, 218
Acyl halides, IR, 233
Acyl halides, NIR, 187
Acyl halides, Raman, 247
Addition reaction, 265
Agricultural applications, NIR, 170
Agricultural sciences, NIR and IR spectroscopic applications, 82
Alcohols, chemical identification tests, 39,
46
Alcohols, IR, 234
Alcohols, NIR, 169-170, 188
Alcohols, Raman, 248
Aldehydes, chemical identification tests,
39, 43, 44
Aldehydes, IR, 232
Aldehydes, NIR, 186
Aldehydes, Raman, 246
Alignment, infrared microspectroscopy, 29
Aliphatic hydrocarbons (n-alkanes),
156-158
Alkenes (olefins), NIR, 159
Amides, IR and Raman, 222,224
Amides, IR, 233
Amides, NIR, 162, 187
Amides, Raman, 247
Amines (N-H stretch), Raman, 248, 249
Amines, (N-H stretch), IR, 235
Amines, chemical identification tests, 39,
44, 45
Amines, IR and Raman, 224
Amines, NIR, 166, 189
Anharmonic oscillator 149, 153

B
Bandpass interference filters, 9
Bandpass, spectrometers, 14, 15, 16
Baseline correction, 298
Baseline offset correction, 298
Beam splitters, 10
Beer's law, 3
Benzene, vibrational states, IR and Raman,
220
Beverages, NIR and IR spectroscopic applications, 88
Biotechnology, NIR and IR spectroscopic
applications, 83
Black body, 8
Bond moment angles, 37

421

INDEX

Bouguer, Lambert, and Beer relationship

(see Beer's law), 3
Boxcar smoothing, 296

Chemometrics, software, 302

Chemometrics, trends, 301
Chemometrics, tutorials, 302
Clear samples, optical properties, 55
Clinical chemistry, NIR and IR spectroscopic applications, 99
Cluster analysis, 315
Cluster/discriminant analysis, 318
Colored samples, optical properties, 55
Compensation ring, infrared microspectroscopy, 30
Compression cell, infrared microspectroscopy, 31
Condensation reaction, 265
Continuum regression, 321
Copolymers, 265
Correlation coefficient, uncorrected,
342
Correlation matching, 309
Cosmetics, NIR and IR spectroscopic applications, 84
Coupling (of vibrations), 154
Coupling, IR and Raman, 213
Creams sample preparation, 24, 25
C-Si stretch, IR, 236
Cumulated double-bonds, IR and Raman,
219
Cut-off filters, 9
Cut-on filters, 9
Cuvet cleaning, for UV-Vis-NIR, 54
Cuvet materials, for UV-Vis-NIR, 52, 53
C-X stretch (halogens), NIR 190

C
C=C stretch, Raman, 254
Calibration lamps, for UV-Vis-NIR, 52
Calibration transfer, 319
CANDECOMP (canonical decomposition),
342
Canonical decomposition (see CANDECOMP)
Carbohydrates, chemical identification
tests, 39, 45, 46
Carbonates, IR, 236
Carbonyi (C=O stretch), IR, 231
Carbonyl (C=O stretch), NIR, 162, 185
Carbonyl (C=O stretch), Raman, 245, 253
Carbonyl compounds, IR and Raman, 221
Carboxylic acids, IR, 233
Carboxylic acids, NIR, 187
Carboxylic acids, Raman, 247
C-C stretch, IR, 231
C-C stretch, NIR, 185
C-C stretch, Raman, 245
Cellulose, NIR, 172
Centering, 347
C-F bend, IR, 236
C-F stretch, IR, 236
C-H bend, alkanes, NIR, 159
C-H bend, IR, 230, 238-242
C-H bend, NIR, 184
C-H bend, olefins, NIR, 159
C~ bend, Raman, 244-245
C-H stretch, alkanes, NIR, 159
C-H stretch, alkynes, NIR, 159
C-H stretch, IR and Raman, 216
C-H stretch, IR, 230, 238-242
C-H stretch, NIR, 184
C-H stretch, olefins, NIR, 159
C-H stretch, Raman, 244, 252
Chemical identification tests, 39-46
Chemical production, NIR and IR spectroscopic applications, 85
Chemometrics, 293
Chemometrics, books, 303
Chemometrics, history, 304
Chemometrics, internet (web) resources,
302
Chemometrics, journals, 304
Chemometrics, official methods, 305
Chemometrics, reviews, 301

D
D* (D-star), 8
Dark current, 4
Data preprocessing, 327
Data preprocessing, comparison of
methods, 328
Data preprocessing, traditional NIR, 299,
300
Data processing, 293
Data transformations, 329
DATAN algorithm, 345
Degeneracy, hard (true), 342
Degeneracy, soft (pseudo), 342
Denoising, of spectra, 328
Derivatives, of spectra, 298, 329
Detection limit, 4
Detectors (see specific measurement technique)
Detectors, 8, 52

422

INDEX

Dichroic measurements and reporting of

data, 38
Dichroic measurements in polymer films,
35-36
Dichroic parameters, 36
Dichroism, infrared microspectroscopy, 31
Dielectric constant, 270, 272
Dielectric constants of materials, 275-292
Dielectric loss, 270, 273
Dielectric spectroscopy, 267, 269
Diffraction gratings, 10
Diffuse reflectance correction, 334
Digital filtering, 333
Diode array spectrometers (spectrophotometers), 5, 50
Direct trilinear decomposition (see DTD)
Discrete photometers, 4
Discrete quanta potential energy curves,
152
Discriminant analysis, PCA-based, 309
Discriminant analysis, wavelength-based,
308
Dispersion (diffraction grating), 10
Double monochromator systems, 5, 50
Double-beam spectrometer systems, 6
Double-beam/dual-wavelength spectrometers, 6
Double-centering, 347
DTD, 343
Dynamic range, 18

Esters, Raman, 246

Etendue, 16, 17
Ethers, IR and Raman, 222
Ethers, Raman, 247
Exit pupil, 13
Expert calibration systems, IR, 318
Explosives, NIR and IR spectroscopic applications, 101

F
Fabry-Perot cavity, 9
Fats, Oils, Waxes, NIR, 171
Fermi resonance (second-order coupling),
154
Fermi resonance, IR and Raman, 226
Fiber-optic materials, 23
Fiber-optic materials, for UV-Vis-NIR, 53
Fieser-Kuhn rules, 66-67
Filters, 9
Fine chemicals, NIR and IR spectroscopic
applications, 85
Fine scattering particulates, optical properties, 55
Fingerprint frequencies, 154
Fingerprint frequencies, IR and Raman, 212
Flat baseline correction, 298
Flat correction, of spectra, 299
Flour analysis using NIR, 146
Fluorescence, multiway methods, 348
Food applications, NIR, 170
Foods, NIR and IR spectroscopic applications, 88
Forage analysis using NIR, 146
Forensic science, NIR and IR spectroscopic
applications, 91
Fourier transform spectrometers (spectrophotometers), 6, 7
Fourier-domain smoothing, 296
Fourth overtone C-H stretch, 135-136
Fuels research, NIR and IR spectroscopic
applications, 101
FWHM (Full bandwidth at half maximum
peak height), 9

E
(absorptivity), 65
Earth Sciences, NIR and IR spectroscopic
applications, 84
Edge filters, 9
Electric modulus, 274
Electronic components (spectrometers), 13
Electronics, NIR and IR spectroscopic
applications, 108
Emission sources (see specific measurement technique)
Emission sources, 21
Emission spectrometers, 6
Emissivity, 8
Entrance pupil, 13
Environmental sciences, NIR and IR spectroscopic applications, 85
Enzymatic analysis methods, 57
Esters, IR and Raman, 222
Esters, IR, 232
Esters, NIR, 186

G
Gain setting, infrared microspectroscopy,
31
Gas-phase analysis, NIR and IR spectroscopic applications, 92
Generalized rank annihilation factor analysis (see GRAFA)

423

INDEX

Generalized rank annihilation method (see

GRAM)
GRAFA, 343
Grain analysis using NIR, 146
GRAM, 342
Gratings, 9
Grazing angle, objectives, infrared
microspectroscopy, 32
Group frequencies 155, 156
Group frequencies, IR and Raman, 214

IR (see infrared)
IR chemometrics, 316
IR functional groupings and calculated
band locations, 229
IR spectral correlation charts, 23 7
IR spectroscopy, 77

I(
Ketones, chemical identification tests, 39,
43, 44
Ketones, IR, 231
Ketones, NIR, 185
Ketones, Raman, 245, 246
Kirchoff's law, 8
Kramers-Kronig correction, 298
Kubelka-Munk transformation, 298

I-I
Half-power penetration depth, dielectric,
273
Halogens (X-H stretch), Raman, 249
Harmonic oscillator, 151
High absorptivity samples, optical properties, 55
Homopolymers, 2 65
Hydrocarbon analysis using NIR, 146
Hydrogen bonding, NIR, 163

I.
Large scattering particulates, optical properties, 55
Light (energy) sources, 7, 52
Light sources, infrared microspectroscopy,
31
Liquids sample preparation, 24, 25
Long wavelength near infrared (see
LW-NIR)
Loss tangent, 271,273
LW-NIR (long wavelength NIR), 198-208
LW-NIR (see long wavelength near infrared)
LW-NIR band locations, 58, 61

I
Ideal harmonic oscillator, 148, 151, 153
Image analysis, 315
Imaginary [permittivity], 273
Imaginary part of electric modulus, 271
Imaging spectroscopy, 80, 81
Infrared (see IR)
Infrared microspectroscopy, 29-33
Infrared polarizers, 37
Infrared spectroscopy, interpretive, 209
Infrared-active molecule, 148
Instrument physics, NIR and IR spectroscopic applications, 92
Instrument standardization, 320
Intensity-distribution for diffraction gratings, 10
Interference filter photometer, 4, 51
Interferogram, 12, 13
Interferometer assemblies, 11
Interferometer-based spectrometers, 6, 7,
51
Interpretive NIR spectroscopy, 143
IR (infrared) detectors, 22
IR (infrared) emission sources, 21
IR (infrared) measurement region, sample
preparation for, 24-25
IR (infrared) measurement region, solvents
for, 24
IR (infrared) window materials, 22

M
Mahalanobis distance, 310
Manual subset selection, 307
Mapping spectroscopy, 82
Mean centering, 295, 334
Measurement techniques data, 23
Medicine, NIR and IR spectroscopic applications, 99
Michelson interferometer, 6, 7, 12, 13, 51
Microspectroscopy (see infrared microspectroscopy)
Military, NIR and IR spectroscopic applications, 101
Mineralogy, NIR and IR spectroscopic
applications, 84
Moisture measurements, NIR and IR spectroscopic applications, 101
Molar extinction coefficient (see Absorptivity), 3

424

INDEX

Normalization, 297
Numerical aperture (N.A.), 16

Monomers, 2 64
Motorized stage, infrared microspectroscopy, 31
MSC (see multiplicative signal correction)
Multiple cosine, 342
Multiplicative signal correction (MSC), 297
Multiway, books, 341
Multiway, data analysis, 339
Multiway, models, 341
Multiway, reviews, 341
Multiway, software, 340
Multiway, tutorials, 341

O
Objectives, infrared microspectroscopy,
32-33
O-H stretch, IR and Raman, 223
O-H stretch, NIR, 163, 164
O-H stretch, Raman, 248
Oils, NIR, 171
Olefinic C=C stretch, IR and Raman, 216,
217
Olefinic C-H bend, IR and Raman, 218
Olefinic C-H stretch, IR and Raman, 216
Olefins (see alkenes)
Open-path spectrometers, 6, 7
Optical throughput, 3
Organic compound band assignments,
NIR, 197-208
Overtones, NIR, 13 7-138

N
N.A. (numerical aperture), 16
n-alkanes (see aliphatic hydrocarbons)
Natural gas, NIR and IR spectroscopic
applications, 101
Natural products, NIR, 170
Near infrared (see NIR)
Network analyzers, 269
Neural networks, 315
N-H bend, IR, 234
N-H group frequencies, IR and Raman, 224
N-H group frequencies, NIR, 163, 165
N-H stretch, IR, 234
N-H stretch, Raman, 253
Nielsen's rules, 67
NIR (near infrared) detectors, 22
NIR (near infrared) emission sources, 21
NIR (near infrared) measurement region,
sample preparation for, 24-25
NIR (near infrared) measurement region,
solvents for, 23, 24
NIR (near infrared) window materials, 22
NIR (see near infrared)
NIR chemometrics, 313
NIR filter choices, 59-60
NIR, history of, 133, 144
NIR spectral features, 60-61
N IR spectroscopy, 49, 77
NIR, IR, and Raman spectra comparisons,
77
Nitriles, IR and Raman, 219
Nitrogen containing compounds, unsaturated, IR, 235
Nitrogen containing compounds, unsaturated, NIR, 189
Noise compensation, 331
Noise estimation, 32 7
Noise measurement, infrared microspectroscopy, 32

P
Paper industry, NIR and IR spectroscopic
applications, 105
PARAFAC (parallel factor analysis), 342
Parallel factor analysis (see PARAFAC)
Paraxial optical theory, 3
Pastes, sample preparation, 24, 25
Pathlength correction, 297
Pathlength selection data, 23
Pathlength selection, for UV-Vis-NIR, 55
Pathlength, 3
PCA, 342
Penetration depth, dielectric, 273
Permeability, 273
Peroxides, IR and Raman, 223
Petroleum, NIR and IR spectroscopic applications, 101
Pharmaceutical industry, NIR and IR spectroscopic applications, 102
Phenolics, IR, 234
Phenolics, NIR, 188
Phenolics, Raman, 248
Phosphorus compounds, Raman, 250
Photoemissive detectors, 8
Photometric accuracy, 19
Photometric repeatability, 19
Photon flux density, 8
Planck's constant, 8
Planck's law, 8
Planck's radiation formula, 8

425

INDEX

Plant sciences, NIR and IR spectroscopic

applications, 105
Plastics, 2 64
Polarizers, 13
Polymer compound band assignments,
NIR, 197-208
Polymer science, NIR and IR spectroscopic
applications, 105
Polymer stretching, 38
Polymerization, 2 65
Polymers, alternating, 265
Polymers, atactic, 264
Polymers, block, 265
Polymers, description, 264, 265
Polymers, graft, 265
Polymers, isotactic, 264
Polymers, random, 265
Polymers, syndiotactic, 264
Potential energy curve, 150
Powders, sample preparation, 24, 25
Power dissipation factor (see loss tangent),
273
Preprocessing (see data preprocessing)
Principal component(s) analysis (see PCA)
Prisms, 10
Process spectroscopy, NIR and IR, 79
Propellants, NIR and IR spectroscopic
applications, 101
Protein (amino acids), NIR, 173-176
Pulp industry, NIR and IR spectroscopic
applications, 105

Raman spectroscopy, 77
Raman spectroscopy, interpretive, 209
Raman window materials, 22
Random sample selection, 307
Rank annihilation factor analysis (see
RAFA)
Real [permittivity], 273
Redundant apertures, infrared microspectroscopy, 33
Reference band normalization, 297
Reflectance spectrum, 4
Refraction of light, infrared microspectroscopy, 33
Resolution for diffraction gratings, 10
Resolution, spectrometer, 14, 15, 16
Reviews, NIR and IR, 134, 145
RMS (root mean square), 17
Rotation angle for polarizers, 13
Rubber compound band assignments,
197-208

$
Sample optical properties, for UV-Vis-NIR,
55
Sample preparation (see specific measurement technique)
Sample presentation geometry, for
UV-Vis-NIR, 54
Sample selection, 306
Savitsky-Golay smoothing, 296
Scatter correction (see MSC), 334
S-CN stretch, IR, 236
Second-order calibration, 312
Second-order coupling (see Fermi resonance)
Selection rule, 152
Selectivity, 4
Semiconductors, NIR and IR spectroscopic
applications, 108
Sensitivity, 4
Short wavelength near infrared (see
SW-NIR)
Short-wave NIR, 139, 145
Signal-to-noise (S/N) ratio, 17
Single monochromator systems, 5, 50
Single-beam spectrometers, 4
Single-centering, 347
Si-O stretch, IR, 236
Small training sets, 309
Smoothing, 296
Snell's law, 11
Solid state detectors, 8

Q
Qualitative analysis, 306
Qualitative analysis, multiway methods,
348
Quantitative analysis, 305

Radiant power, 8
RAFA (rank annihilation factor analysis),
343
Raman detectors, 22
Raman emission sources, 21
Raman functional groupings and calculated
band locations, 243
Raman measurement region, sample preparation for, 24-25
Raman measurement region, solvents for,
25
Raman spectral correlation charts, 251

426

INDEX

Solvents (see specific measurement technique)

Solvent-soluble materials, sample preparation, 24, 25
Specific detectivity (see D*), 8
Spectral enhancement, 32 8
Spectral matching (see correlation matching), 311
Spectral radiance, 8
Spectral reconstruction, 312
Spectral searching algorithms, 319
Spectral subtraction, 308
Spurious energy, infrared microspectroscopy, 33
Standardization (see instrument standardization)
Starches, NIR, 171
Stefan Boltzmann law, 8
Stefan's constant, 8
Stratified sample selection, 308
Stray light (i.e., stray radiant energy), 18
Stray light, infrared microspectroscopy, 33
Stray radiant energy (see stray light)
Sugars, NIR, 171
Sulfur compounds, IR, 236
Sulfur compounds, NIR, 190
Sulfur compounds, Raman, 249, 250
Surface analysis, NIR and IR spectroscopic
applications, 109
Surfactant groups, 255
Surfactants, acylated amino acids, salts,
262
Surfactants, acylated polyamines, salts 263
Surfactants, acylated polypeptides, salts,
262
Surfactants, alkoxylated amides, 256
Surfactants, alkyl phosphonamides, 263
Surfactants, alkylolamine-fatty acid condensates (oxazolines), 263
Surfactants, amine salts, 262
Surfactants, amines, 262
Surfactants, amphoterics, 264
Surfactants, anionic, 258
Surfactants, carboxylic acids and soaps,
258, 259
Surfactants, cationics, 262
Surfactants, definition, 255
Surfactants, esters of polyhydric alcohols,
255
Surfactants, esters of polyoxyalkylene glycols, 256
Surfactants, ethers of polyoxyalkylene glycols, 257

Surfactants, heterocyclic amines, salts, 263

Surfactants, inorganics, 264
Surfactants, nonionic, 255
Surfactants, perfluoro compounds, 264
Surfactants, phosphates and phosphatides,
262
Surfactants, polyoxyethylated alkyl phosphates, 258
Surfactants, quaternary ammonium salts,
263
Surfactants, sequestrants, 264
Surfactants, silicones, 264
Surfactants, sulfated alcohols, salts, 260
Surfactants, sulfated amides, salts, 260
Surfactants, sulfated carboxylic acids, salts,
260
Surfactants, sulfated esters, salts, 260
Surfactants, sulfated ethers, 260
Surfactants, sulfonated aliphatic hydrocarbons, salts or acids, 261
Surfactants, sulfonated amides, salts,
261
Surfactants, sulfonated amines, salts, 261
Surfactants, sulfonated aromatic hydrocarbons, salts, 2 61
Surfactants, suifonated carboxylic acids,
salts, 2 61
Surfactants, sulfonated esters, salts, 2 61
Surfactants, sulfonated ethers, salts, 261
Surfactants, sulfonated lignins, salts, 261
Surfactants, sulfonated petroleum, salts,
260
Surfactants, sulfonated phenols, salts,
261
Surfactants, tertiary acetylenic glycols,
258
Surfactants, trialkylamine oxides, 262
SW-NIR (see short wavelength near
infrared)
SW-NIR spectra, 60-61

T
Terminal acetylene bonds, chemical identification tests, 39, 42
Terpolymers, 2 65
Textiles, NIR and IR spectroscopic applications, 110
Throughput, 17
TLD, 343
Transmittance (transmission) spectrum, 4
Trilinear decomposition (see TLD)
Triple-centering, 347

427

INDEX

TUCKALS2 algorithm, 345

TUCKALS3 algorithm, 345

Vis (visible), 22, 23

Visible (seeVis)
Visible detectors, 22
Visible emission sources, 21
Visible measurement region, sample preparation for, 24-25
Visible measurement region, solvents for,
23
Visible window materials, 22
Visible, objectives, infrared microspectroscopy, 33

U
Ultraviolet (see UV-Vis), 21,22
Ultraviolet detectors, 22
Ultraviolet emission sources, 21
Ultraviolet measurement region, sample
preparation for, 24-25
Ultraviolet measurement region, solvents
for, 23
Ultraviolet window materials, 22
Unsaturated nitrogen compounds, Raman,
249
Unsaturation, chemical identification tests,
39, 41,42
UV (see ultraviolet)
UV-Vis chemometrics, 312
UV-Vis chromophores, 56
UV-Vis solvents, 56
UV-Vis spectral evaluation, 65
UV-Vis spectroscopy charts, 63
UV-Vis spectroscopy, 49
UV-Vis spectroscopy, functional groupings
and band assignments, 69-70
UV-Vis spectroscopy, relative band intensities, 74
UV-Vis spectroscopy, spectra correlation
charts, 71-73
UV-Vis, multiway methods, 347
UV-Vis-NIR measurement modes, 49

W
Water, NIR, 168
Wave propagation angle (prism), 11
Wavelength accuracy, 19
Wavelength repeatability, 19
Waxes, NIR, 171
Window materials (see specific measurement technique)
Window materials, for UV-Vis-NIR, 52, 53
Window materials, infrared microspectroscopy, 33
Woodward-Fieser rules, 66-67

X
X=O stretch, Raman, 254
X-H functional groups, NIR, 163
X-S stretch, Raman, 254

428