2nd Edition
Practical Guide and Spectral Atlas for Interpretive Near-Infrared Spectroscopy
Interpretive spectroscopy provides a basis for the establishment of cause-and-effect relationships between NIR spectrometer response and the chemical properties of the samples. Without established cause-effect relationships, the measured data has no true predictive significance. This interpretive process is key for achieving an analytical understanding of the measurement.
In the expanded second edition of Practical Guide and Spectral Atlas for Interpretive Near-Infrared Spectroscopy, the authors include new research, editorials, supplements, and molecular structural formulas, along with updated references and information on NIR spectra. The thoroughly updated and revised second edition offers a full library of color spectra in a larger format to ensure clarity and reader comprehension.
Providing a rich set of reference information required to interpret NIR spectra for research and industrial applications, this book:
- Offers more than 300 figures representing all the major functional groups and their NIR frequency ranges
- Contains over 120 pages of tables and charts illustrating overlapping spectra
- Covers NIR spectra for organic compounds, including alkanes, carboxylic acids, amines, dienes, alkynes, heterocyclic compounds, amino acids, and aldehydes
- Provides comprehensive appendices with spectra-structure correlations, example spectra, and other useful data for interpreting NIR spectra
Introduction to Near-Infrared Spectra
Molecular Spectra
Vibrational Energy Levels
Spectral Response and Molecular Concentration
Nomenclature of Molecular Vibrations
Stretching Vibrations
Bending
Beginning Group Theory for Near-Infrared Spectra
Rotational Axes
Reflection Planes
Inversion Centers
Improper Rotational Axes
Point Groups
Defining a Group Using Matrix Operations
Practical Aspects for Spectral Measurements
Types of Near-Infrared Absorption Bands
Properties of Infrared-Near Infrared Energy
Normal Mode Theory (The Ideal Harmonic Oscillator)
The Anharmonic Oscillator
Illustration of the Harmonic Oscillator or Normal Mode
The Selection Rule
Illustration of the Anharmonic Oscillator
Local Mode Theory (Morse Oscillator)
Interpretive Near-Infrared Spectroscopy
Group Frequencies
Coupling of Vibrations
Fermi Resonance (or Second-Order Coupling)
Tools and Techniques for Assigning Band Locations
References
Alkanes and Cycloalkanes
C-H Functional Groups
Methyl Groups, CH3
Methylene Groups, CH2
First Overtone Region: Linear Molecules
Methine Groups
Model Compound Comparisons
References
Alkenes and Alkynes
Linear Alkenes, Overtones
Linear Alkenes, Combinations/Bending Modes
Cyclic Double Bonds
Dienes
Alkynes and Allenes
References
Aromatic Compounds
Benzene
Substituted Aromatics: Alkyl
Substituted Aromatics: Nonalkyl
Other Aromatic Compounds
References
Hydroxyl-Containing Compounds
O-H Functional Groups
Multiple Hydroxyl Compounds
Hydroperoxides
OH in Carboxylic Acids
Silanols
Nitric and Nitrous Acids
Enols and Enolates
References
Water
Water as H2O
Liquid Water, Ice, and Water Vapor
Deuterium Oxide (D2O)
Water in Various Solvents
Water in Other Matrices, Including Glasses
Ionic Species in Water
References
Carbonyls
Organic Carbonyl Compounds: Overtones
Organic Carbonyl Compounds: Combination Bands
Carbonate
Isocyanates
References
Amines and Amides
N-H Functional Groups
Aliphatic Amines: Overtone Regions
Aromatic Amines: Overtones
Ammonia
Aliphatic and Aromatic Amides: Overtones
Amides: Cyclic (Lactams)
References
P-H and S-H
P-H
S-H
References
Carbohydrates
Introduction
Cellulose and Cellulosic Compounds
Glucose in Aqueous Solution
References
Amino Acids, Peptides, and Proteins
Proteins
Protein Structure
References
Synthetic Polymers
Introduction
Polymers
Elastomers
Epoxy Resins
Polymer Properties Determined by NIR
Acknowledgment
References
History of Near-Infrared Applications
History of NIR for Industrial Chemicals
History of NIR for Food and Agriculture
History of NIR for Pharmaceuticals
References
Appendices
NIR Absorption Band Charts Overview
Spectra–Structure Correlations
Detailed Spectra–Structure Correlations: Overlapping Spectra from 10500 cm–1 to 3800 cm–1 (952 nm to 2632 nm)
Spectra–Structure Correlations for Near Infrared
Spectra Index by Functional Group or Comparison Series Group
Spectra Index by Alpha-Numerical Order of Compound Name
Spectra Index by Molecular Formula (Carbon Number)
Spectra Index Alphabetical by Molecular Formula with Structural Formula Given
Index
Biography
Jerry Workman is with Unity Scientific LLC, Brookfield, Connecticut, USA.
Lois Weyer resides in Landenberg, Pennsylvania, USA.
" ... should be on the shelves of all NIR practitioners. The Practical Guide to Interpretive Near-Infrared Spectroscopy covers the entire range of groups that contribute to NIR spectra. The book is fully focused on interpretation. It should be consulted by everyone who evaluates NIR spectra chemometric techniques…"
—Angewandte Chemie, Volume 47, Issue 25, June 2008
