May 13, 2016 10:51 The Concise Handbook …– Vol. 4 9.75in x 6.

5in b1974-v4-index page 367

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Volume 4 Index

A AOCS Cd 14d-99 method, 249

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Abrasion sample preparation, 135 Aperture diameter, 84

Acetylenes (-C≡C-), 32
Adsorption and ion exchange, 134
Advanced FTIR measurement techniques, 88
Advances in infrared spectroscopy, 274
Alcohol, aliphatic C-H stretching spectrum, 238
Alcohol C-O stretching spectrum (2-propanol),
238
Alcohol O-H stretching spectrum, 238
Alcohols, 233
Aliphatic C-H stretching spectrum, 237
Alkanes (paraffins), bands, 25
Alkanes, band locations, 241
Alkanes (n-Alkanes), spectra, 235–236
Alkenes (C=C), 233
Alkenes (olefins), bands, 29
Alkenes, band locations, 241
Alkynes (C≡C), 233
Alkynes, band locations, 241
Amide I band carbonyl (>C=O) stretching
spectrum, 240
Amide I band, 233
Amide II band spectrum, 240
Amide II band, 233
Amides (R-C=ONH-X), 37
Amides, band locations, 240–241
Amines (R-NH-X), 42
1-Aminobutane (primary amine) spectrum, 240
Amorphous materials (organic), continuous
sheets, and polymeric films, 104
Anhydrides (R-C=O -C=O-R ), 39
Animal sciences, 253
AOAC 2000.1 method, 249
AOAC international methods, infrared, 249,
302
Apodization function, 361
Apodization, boxcar, 362
Applications of mid-infrared (MIR)
spectroscopy, 5, 16, 251
Ar, argon, emission lines, xxxiii–xxxiv
Area conversions, xv
Argon, emission lines, xxxiii–xxxiv
Ar-H, aromatic C-H stretching, 233
Aromatic (C=C), 233
Aromatic C-H stretching, 233
Aromatic compounds with aliphatic
attachments, spectrum, 236
Aromatic systems, 34
Aromatics, band locations, 241
Association of Official Analytical Chemists
(AOAC) international methods, 302
ASTM International standards, 302
Attenuated total reflectance (ATR), 46, 116
Attenuation, 87
Autoscaling or normalization by peak height,
206
Autoscaling or normalization by peak area, 208
Avogadro constant, xiii
B
Band locations, functional group tables,
277–297
Band pass (bandpass) and resolution, 84
Basic IR theory, 3
Basic MIR spectroscopic instruments (optical
configurations), 7
Beer’s law description, xxvii–xxix
Benzene, 36
Beverages, 259

367
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368 The Concise Handbook of Analytical Spectroscopy — Volume 4

Biotechnology, 253 cm−1 conversions, xxvii

Boltzmann constant, xiii C-N stretch band locations, 242
Boxcar apodization, 362 C-O stretching spectrum, 237
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Branched chain hydrocarbons (iso-, C-O stretching, 233

gem-dimethyl, tertiary butyl, and cyclic Comparison of preprocessing methods, 164
groups), 28 Components of a mid infrared spectrometer, 8
Compressed pellets, 111
C Compression cell: diamond anvil cell, 125
c, speed of light, xiii Computer board, 83
C=C alkenes, 233 Concentration conversions, xix
C=C stretching, 233 Constructive interference as additive integer
C=O stretching, 233 waves, 74
C≡C stretching, 233 Contents of volume 4, vi, xi
C≡N stretching, 233 Continuous sheets, 104
Calibration and basic instrument maintenance, Continuum regression (CR), 161
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18
Calibration transfer, 159
Carbonyl (>C=O) stretching, band locations,
241
Carbonyl (>C=O) stretching, spectrum, 237
Carbonyl (C=O), 233
Carbonyl compounds (>C=O), 36
Carbonyl group, 37
Carboxylic acid aliphatic C-H Stretching
spectrum, 239
Carboxylic acid carbonyl (>C=O) stretching
spectrum, 239
Carboxylic acid C-O stretching, 239
Carboxylic acid O-H stretching spectrum, 239
Cellulose acetate butyrate, absorbance
spectrum, 234
Cellulose acetate butyrate, transmittance
spectrum, 234
Centerburst, interferogram, 362
C-F stretch band locations, 242
C-H bending spectrum, 237
C-H stretch of alkenes, 29
C-H, 233
CH2 asymmetric stretching, 233
CH2 rocking, 233
CH2 scissoring symmetric, 233
CH2 symmetric stretching, 233
CH3 asymmetric stretching, 233
CH3 bending, 233
CH3 symmetric stretching, 233
Chemical production, 256
Chromatography: adsorption and ion exchange,
134
Clinical chemistry, 267
Cluster/discriminant analysis, 157
Controller board, 83
Coupling of vibrations, 23
C-S stretch band locations, 242
C-Si stretch band locations, 242
Cumulated double bond systems (A=B=C), 33
C-X stretch fundamental vibrations, 242
Cyclic groups, 28
D
D* detectivity described, 62–64
D* for infrared detectors, wavelength, 343–347
D* for infrared detectors, wavenumbers, 342
D* for a detector system, 63
Data acquisition, data formatting, 147
Data acquisition, recommended presentation
formats, 145
Data acquisition, recommended spectral range,
145
Data acquisition, recommended spectrum
parameters, 143
Data acquisition, spectral data manipulation,
146
Data preprocessing methods, 165
Data preprocessing, 162
Data pretreatment, 169
Data processing for infrared spectroscopy, 154
Data transformations, 165
De-noising, 163
Density conversions, xvii
Derivatives, 164
Destructive interference as additive half
wavelength multiples of waves, 74
Detectivity (D*), 62–64
Detector board, 83
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Index 369

Detector electronics, 83 Ester carbonyl (>C=O) stretching spectrum,

Detector quantum efficiency (Q), 63 239
Detector response curves, 342 Ester C-O Stretching spectrum, 239
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Detector responsivity, 63 Esters (R-CO-OR ), 39

Detector sensitivity ranges (in microns), Ethanoic Acid (carboxylic acid) spectrum, 239
348–349 Ethers (C-O-C), 38
Detectors (D*), infrared in wavelength, Ethers and alcohols, 233
343–347 Ethers, band locations, 241
Detectors (D*), infrared in wavenumbers, 342 eV, electron volts conversions, xxvii
Detectors (performance and sensitivity), 62 Evaporation, 133
Detectors for spectrophotometers, xxx Example of reporting photometric accuracy,
Dialysis, 134 324
Diamond anvil cell, 125 Exit pupils, 84
Diamond ATR, 126 Expert calibration systems, 157
Diamond-based accessories, 125
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Explosives, and propellants, 268

Diffuse gold photometric reflectance standard,
338–340
Diffuse gold reflectance values, 339–340
Diffuse reflectance (DRIFTS), 120
Diffuse reflectance and scatter correction, 171
Digital filtering, 170
Dimethyl ketone carbonyl (>C=O) stretching,
spectrum, 237
Discrete photometers, 56
Discriminant analysis, 157
Distillation, 133
Dividing the infrared spectrum, 23
Double bond systems (A=B=C), 33
Double-sided interferogram, 362
DRIFTS, 120
E Fourier transform (FT), 67, 75
Early work in MIR spectroscopy, 6
Earth sciences and mineralogy, 254
Electricity and magnetism conversions, xix
Electromagnetic spectrum summary, xxiv–xxvii
Electronic components used for spectrometers,
83
Electronic systems for spectrometers, 83
Emission sources, peak positions, xxxiii–xxxiv
Emission spectrometers, 57
Emissivity ranges, infrared sources (in
microns), 350–351
Emitter, infrared, 251
Emulsions, 101
Energy spectrum test, 213–214
Energy, work, quantity of heat conversions,
xviii
Entrance and exit pupils, 84
Environmental sciences, 255
Extended spectra range measurement mode,
89
External or specular reflectance, 119
F
Faraday constant, xiii
Fermi resonance (or second order coupling), 24
Film thickness measurement, 46
Films, 114
Fine chemicals and chemical production, 256
Fingerprint frequencies, 22
Fingerprint frequency locations, 234
Fluid flow conversions, xix
Food and beverages, 259
Forensic science, 261
Frequencies of alkanes (paraffins), 25
Frequency conversions, xxvii
FTIR spectrometer basics, 66
Fuels research, 268
Functional groupings and calculated band
locations for functional groups, 277–297
G
Gas cells, 109
Gas chromatography-infrared (GC-IR), 128
Gas emission peak positions, xxxiii–xxxiv
Gas phase analysis, 262
Gases and vapors, 98
GC-IR, 128
Gem-dimethyl, 28
General imaging, 252
General sampling considerations, 96, 99
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370 The Concise Handbook of Analytical Spectroscopy — Volume 4
Glass absorbance data versus wavelength (in
nanometers), 358–359
Glass transmittance data versus wavelength (in
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nanometers), 358
Globar (silicon carbide), 251
Gold photometric reflectance standard,
338–340
Gold reflectance values, 339–340
Granules, 105
Grazing angle infrared reflectance, 49
Group frequencies of alkenes (olefins), 29
Group frequencies, 20
Group frequency locations, 234
H Instrument comparison and evaluation
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Hg, mercury emission lines, xxxiii–xxxiv
High resolution measurement mode, 89
Historical names and spectral regions for
infrared spectroscopy, 251
History of infrared spectroscopy, 64
Hydrogen bonding (X-H.......Y), 40
Hz, Hertz, conversions, xxvii
I Interferogram, 363
Illustration of spectral and spatial resolution,
79
Illustration of the collection of interferograms
for spectrum generation, 77
Illustration of transmittance to absorbance
spectrum transformation, 78
Imaging, 219
Individual wavenumber step-scan measurement
mode, 89
Infrared detector response curves, 342
Infrared detector sensitivity ranges (in
microns), 348–349
Infrared detectors (D*), figure in wavenumbers,
342
Infrared detectors, (D*), figure in wavelength,
343–347
Infrared detectors, history and applications of,
249
Infrared history and applications, 232
Infrared imaging applications, 220
Infrared materials data, 341
Infrared measurement modes, 89
Infrared microscope, 126
Infrared optical material transmittance ranges,
352
9.75in x 6.5in b1974-v4-index page 370
Infrared optical materials transmittance ranges
(in microns), 352–355
Infrared optical materials transmittance ranges
(in microns), figures, 356–358
Infrared photometric measurement standards,
338
Infrared reflection absorption spectroscopy
(IRRAS) measurement mode, 90
Infrared source emissivity ranges (in microns),
350–351
Infrared sources, 58, 251
Infrared spectroscopy summary, xxiii
Infrared spectrum, described, 234
Infrared spectrum, FT, 77
methods, 88
Instrument design studies, 262
Instrument maintenance, 18
Instrument standardization, 161
Instrumentation for measuring infrared spectra,
52
Interferogram into spectrum, 72
interferogram ZPD (zero path difference), 66
Interferogram, double-sided, 362
Interferogram, single-sided, 364
Interferogram, single-sided, continuous source,
70
Interferogram, single-sided, discrete laser
source, 70
Interferometer instruments, 56
Interferometer optical configuration, 58
Interferometer optics, 69
Internal reflectance as ATR (attenuated total
reflectance), 46, 116
International Organization for Standardization
(ISO) standards, 298
Interpretive infrared spectroscopy, 20
Intractable materials, 106
Ion exchange, 134
IR expert calibration systems, 157
IR imaging, 219
IR spectra-structure band positions charts,
233–248, 274–297
IR Transmission wavelength standard, 331
IRRAS (infrared reflection absorption
spectroscopy) measurement mode, 90
ISO standards, infrared, 298
Iso-groups, 28
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Index 371

J Microtransmission or microtransmittance
Jacquinot or J-stop, 68–69 cell/pellets, 124
J-stop aperture (JS), 68 Microtransmittance cell/pellets, 124
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Mid-IR summary, xxiii

K Military, explosives, and propellants, 268
MIR applications, 251
Kinetics measurement mode, 90 MIR spectra-structure band positions, 233–248,
Krypton emission lines, xxxiii–xxxiv 274–297
Miscellaneous infrared sampling
L techniques,129
Lamp sources for spectrophotometers, xxix Miscellaneous preprocessing techniques, 172
LC-IR, 128 Mobile phase, 100
Length conversions, xiv Modern emitter, infrared, 251
Lens material transmittance ranges, 352 Moisture measurement, 268
Level 0 testing, 213–214 Molar gas constant, xiii
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Level 1 testing, 214 Molecular and electronic spectroscopy unit

Light interaction with materials, 45
Light sources, 58
Liquid chromatography-infrared (LC-IR), 128
Liquids, 99
Long pathlength cells, 111
Low resolution measurement mode, 89
Lumps, granules, or pellets, 105
M n-Alkanes, 25, 235–236
Maintenance, instrument, 18
Mapping, 253
Mass conversions, xvi
Mean centering, 171
Measurement modes, IR spectrometer, 89
Medicine and clinical chemistry, 267
Mercury emission lines, xxxiii–xxxiv
Methods used for infrared data processing, 154
Methyl acetate (ester) spectrum, 239
Methyl, CH3 asymmetric stretching, 233
Methyl, CH3 bending, 233
Methyl, CH3 symmetric stretching, 233
Methylene, CH2 asymmetric stretching, 233
Methylene, CH2 rocking, 233
Methylene, CH2 scissoring symmetric, 233
Methylene, CH2 symmetric stretching, 233
Michelson interferometer characteristics, 64
Michelson interferometer optical configuration,
58
Michelson interferometer optics, 69
Michelson interferometer, in detail, 69
Microscope interferometer based optical
system, 60
Microscope, infrared, 126
conversion, 4
Molecules with triple bonds (-C≡), 32
Mulls, 113
Multi-way algorithms, 173
Multi-way data methods, 172
N
NA, 87
Natural gas, and fuels research, 268
Ne, neon, emission lines, xxxiii–xxxiv
Near infrared spectroscopy summary,
xxii–xxiii
Neon, emission lines, xxxiii–xxxiv
Nernst lamp, 251
N-H asymmetric stretching, 233
N-H bending, 233
N-H group frequencies and nitrogen containing
compounds, 39–41
N-H scissoring and bending, 233
N-H stretching, band locations, 241
N-H symmetric stretching, 233
N-H, 39–41
NIST SRM 1921b, 331
NIST uncertainty number for SRMs, 340
NIST wavenumber Standard Reference
Material for infrared, 331
Nitriles (C≡N), 233
Nitriles (R-C≡N), 33
N-Methyl acetamide (secondary amide) for
N-H stretching spectrum, 240
N-mode principal component analysis
algorithm, 174
Noise compensation in modeling, 168
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372 The Concise Handbook of Analytical Spectroscopy — Volume 4
Noise estimates, chemometrics, 162
Normal hydrocarbons (n-alkanes), 25
Normalization by peak height, 206
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Normalization by peak area, 208
Normalization for GC-IR, 208
Normalization of spectra, 205
Numerical aperture, 87
O Photoacoustic spectroscopy (PAS)
O-H and N-H, 39
O-H stretch, 39–40
O-H stretching alcohol spectrum, 238
O-H stretching spectrum, 237
O-H stretching, band locations, 241
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O-H, 233
O-H, hydrogen bonded, band locations, 241
Oil-based mulls, 113
Olefinic C=C stretch, 29
Olefinic C-H bend, 31
Olefinic C-H stretch, 29
Olefins, bands, 29
One hundred percent line test, 214
One hundred percent transmittance test, 213
OPD (optical path difference), 68
Open path Fourier transform
spectrophotometer, 59
Open-path and emission spectrometers, 57
Optical configurations, instrumentation, 7
Optical glass and sapphire absorbance data
versus wavelength (in nanometers), 358–359
Optical glass and sapphire transmittance data
versus wavelength (in nanometers), 358
Optical material transmittance ranges, 352
Optical materials for spectrophotometers,
xxxi–xxxii
Optical materials transmittance ranges (in
microns), 352–355
Optical materials transmittance ranges (in
microns), figures, 356–358
Optical path difference (OPD), 68
Outline of volume 4, v
Output of interferometer as a sine wave
function, 66
Overview of volume 4, v
P practices, 298
Paper and pulp, 270
Parafac/gram algorithm, 174
Paraffins, bands, 25
9.75in x 6.5in b1974-v4-index page 372
Partial evaporation or distillation, 133
PAS, 123
Pastes, emulsions, and slurries, 101
Peak positions, emission sources, xxxiii–xxxiv
Pellets, 105
Peroxides (-C-O-O-C-), 39
Petroleum, natural gas, and fuels research, 268
Pharmaceutical industry, 269
measurement mode, 90
Photoacoustic spectroscopy (PAS), 123
Photometers, 56
Photometric accuracy measurements, 323–324
Photometric jitter test, 218
Photometric reflectance standard, 338–340
Physics of light interaction with solid materials,
45
Planck constant, xiii
Plane angle conversions, xviii
Plant sciences, paper and pulp, 270
Polarization modulation measurement mode, 89
Polymer science, 270
Polymeric films, 104
Polystyrene film peak table, 333–334
Polystyrene film, 331
Polystyrene peak, resolution, and photometry
test, 214
Polystyrene subtraction test, 214
Polystyrene test, 216
Polystyrene, 1 mm thickness, NIR peak
positions, 337
Polystyrene, 1 mm thickness, NIR, 335–336
Powders, 102
Power supply, 83
Practical aspects for MIR spectral
measurements, 15
Preprocessing for infrared spectroscopy, 154
Pressure conversions, xvii
Primary amine aliphatic C-H stretching
spectrum, 240
Primary amine N-H stretching spectrum, 240
2-Propanol spectrum, 238
Propellants, 268
Properties of spectrophotometers, 84
Published IR standard reference methods and
Pulp, 270
Purification methods, sample, 129
Pyrolysis-based measurements, 135
 May 13, 2016 10:51 The Concise Handbook …– Vol. 4
Index
Q S-H stretch band locations, 242
Qualitative methods measurement mode, 90
Quantum efficiency (Q), detector, 63
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R spectrometers, 79
Radioactivity conversion, xx
Raman spectroscopy summary, xxiii–xxiv
Rate conversions, xvi
Recent advances in infrared spectroscopy, 274
Recommended data presentation formats, 137
Recommended spectral range, 136
Recommended spectrum acquisition
parameters, 136
Recommended spectrum acquisition,
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presentation format and data manipulation
procedures,136, 143
Reference materials, vi
Resolution and bandpass, 84
Resolution illustration, spectral and spatial, 79
Resolution influence on SNR, 81
Resolution of FT spectrometer, 68, 76
Resolution test, 216
Resolution using FT instruments,76
Responsivity, detector, 63
Retardation, 363
S issues, 199
Sample drying or solvent removal,132
Sample modification and/or purification
methods, 129
Sample type versus sampling method, 98
Sampling method versus sample type, 107
Sapphire absorbance data versus wavelength
(in nanometers), 358–359
Sapphire transmittance data versus wavelength
(in nanometers), 358
Scan measurement mode, 89
Scatter correction, 171
Search parameter selection, 175
Search software features, 203
Searching algorithms, 159
Second order coupling, 24
Secondary amide aliphatic C-H stretching, 240
Secondary amide carbonyl (>C=O) stretching
as Amide I band, 240
Secondary amide NH, C-N, and N-H Amide II
band spectrum, 240
Self-supporting films, 114
Semiconductors, electronics, 272
9.75in x 6.5in b1974-v4-index page 373
373
Short pathlength cells, 109
Signal averaging test, 215
Signal-to-noise ratio (SNR) in FTIR
Single-sided interferogram, 70, 364
Si-O stretch band locations, 242
Slurries, 101
SNR, 81
Solids, 102
Solution-based measurements, 130
Solvent removal,132
Source emissivity ranges (in microns), 350–351
Sources for spectrophotometers, xxix, 350–351
Special cases of the carbonyl group, 37
Special data processing techniques, 157
Specific surface conversions, xvi
Spectral data manipulation, 137
Spectral enhancement and de-noising, 163
Spectral matching approaches, 204
Spectral response (as D*) for infrared detectors,
wavelength, 343–347
Spectral response (as D*) for infrared detectors,
wavenumbers, 342
Spectral searching algorithms, 159
Spectral searching, atmospheric correction
Spectral searching, automated search strategy,
179
Spectral searching, basics, 176
Spectral searching, chemical or physical
properties of compounds that can be used for
identification, 196
Spectral searching, compound types,
groupings, and classes, 198
Spectral searching, example of ID problem
solving workflow, 181
Spectral searching, forensic screening protocol,
184–186
Spectral searching, guidelines, 197
Spectral searching, hit quality index, 200
Spectral searching, identification and
qualitative Analysis, 175
Spectral searching, improved spectral
interpretation, 195
Spectral searching, major factors affecting
spectral quality, 189
Spectral searching, polymer identification,
176–177
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374 The Concise Handbook of Analytical Spectroscopy — Volume 4
Spectral searching, potential for improving
state-of-the-art, 195
Spectral searching, questions for spectral
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search methods, 187
Spectral searching, sampling and processing,
177
Spectral searching, selection of optimum
specimen measuring conditions, 178
Spectral searching, spectrum interpretation
issues, 200
Spectral searching, standard algorithms and
nomenclature, 192–193
Spectral subtraction test, 214
Spectra-structure band positions charts,
233–248, 274–297
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Spectrometer components, 58
Spectrophotometers, properties, 84
Spectrophotometers, types, 56
Spectroscopic instruments (optical
configurations), 7
Spectroscopy, basic concepts, 12
Spectrum generation from FT instrument,
77
Specular reflectance, 119
Speed of light, c, xiii
SRM 1921b, 331
Stability test, 214
Standard Reference Materials (SRMs) for
photometric accuracy measurements, 323
Standard reference methods and practices, 298
Standardization, 138
Stefan-Boltzmann constant, xiii
Step-scan phase-resolved measurement mode,
89
Step-scan space-resolved measurement mode,
89
Subtraction test, 214
Surface analysis, 272
T Vibrational states in benzene, 36
Temperature conversions, xvii
Terminology and symbols, vii
Tertiary butyl, 28
Testing FTIR instrument performance, 212
Textiles, 274
TGA-IR,129
The concepts behind spectroscopy, 12
The electromagnetic spectrum, 3
The interferogram, 70
9.75in x 6.5in b1974-v4-index page 374
The meaning of photometric accuracy,
324
The meaning of the NIST uncertainty number
for SRMs, 340
Theoretical limit of D* for a detector system,
63
Theory of spectroscopy: light interaction with
materials, 45
Thermogravimetric analysis-infrared
(TGA-IR), 129
Timedrive measurement mode, 89
Trans fat method and band location, 249
Transmission cells (liquids), 108
Transmission/transmittance windows, 107
Transmittance test, 213
Trends in data pretreatment, 169
Triple bonds (-C≡), 32
Two-dimensional correlation measurement
mode, 90
Types of spectrophotometers, 56
U
Ultraviolet spectroscopy summary, xxi
Uncertainty number for SRMs, 340
Unit conversions, 5
Unit conversions, electronic spectroscopy,
xxiv–xxvii
Unit conversions: wavelength, wavenumber,
frequency, eV, Hz, xxvii
United States Pharmacopeia (USP) methods,
298
USP methods, infrared, 298
V
Vapor phase measurements, 157
Vibrational circular dichroism (VCD)
measurement mode, 90
Vibrational linear dichroism (VLD)
measurement mode, 90
Viscous materials, 101
Visible spectroscopy summary, xxi–xxii
Volatile materials, 100
Volume conversions, xv
W
Wavelength conversions, xiv, xxvii
Wavelength standard, IR, 331
Wavelength standard, transmission, 331
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Index 375

Wavenumbers conversions, xxvii Z

Windows, 107 Zero filling, 364
Zero optical path difference (ZPD, ZOPD),
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X 66–68, 365
Xe, xenon, emission lines, xxxiii–xxxiv ZPD, ZOPD (zero path difference) from
Xenon, emission lines, xxxiii–xxxiv interferogram, 66–68, 365
X-H functional groups (O-H and N-H), 39
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