Practical Guide to Interpretive Near-Infrared Spectroscopy

Luminous Medical, Inc., Calrlsbad, California, USA Landenberg, Pennsylvania, USA

Introduction to Interpretive Near-Infrared Spectroscopy
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 Axis
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 or Simple Harmonic Oscillator)
The Anharmonic Oscillator
Illustration of the Simple Harmonic Oscillator
The Selection Rule
Illustration of the Anharmonic Oscillator
Interpretive Near-Infrared Spectroscopy
Group Frequencies
Coupling of Vibrations
Fermi Resonance (or Second-Order Coupling)
Tools and Techniques for Assigning Band Locations Alkanes and Cycloalkanes
C—H Functional Groups
Methyl Groups, CH3
Methylene Groups, CH2
Methine Groups
Model Compound Comparisons Alkenes and Alkynes
Linear Alkenes, Overtones
Linear Alkenes, Combinations/Bending Modes
Cyclic Double Bonds
Dienes
Alkynes and Allenes Aromatic Compounds
Benzene
Substituted Aromatics — Alkyl
Substituted Aromatics — Nonalkyl
Other Aromatic Compounds Hydroxyl-Containing Compounds
O-H Functional Groups
Alcohols
Phenols
Multiple Hydroxyl Compounds
Hydroperoxides
OH in Carboxylic Acids
Silanols
Enols and Enolates Water
Water
Liquid Water, Ice, and Water Vapor
Deuterium Oxide (D2O)
Water in Various Solvents
Water in Other Matrices, Including Glasses
Ionic Species in Water Carbonyls
Organic Carbonyl Compounds, Overtones
Organic Carbonyl Compounds, Combination Bands
Carbonate
Isocyanates
Amines and Amides
N-H Functional Groups
Amines, Aliphatic
Amines, Aromatic
Ammonia
Amides, Aliphatic and Aromatic
Amides–Cyclic (Lactams) P-H and S-H
P-H
S-H Carbohydrates
Introduction
Cellulose and Cellulosic Compounds Amino Acids, Peptides, and Proteins
Proteins
Protein Structure Synthetic Polymers and Rubbers
Introduction
Interpretive Spectroscopy of Organic Compound Spectra for Polymers
Polymers
Rubbers History of Near-Infrared (NIR) Applications
History of NIR for Industrial Chemicals
History of NIR for Food and Agriculture
History of NIR for Pharmaceuticals
Appendix 1: NIR Absorption Band Charts — An Overview
Appendix 2a: Spectra—Structure Correlations — Labeled Spectra from 10,500 cm-1 to 6300 cm-1 (952 nm to 1587 nm)
Appendix 2b: Spectra—Structure Correlations — Labeled Spectra from 7200 cm -1 to 3800 cm -1 (1389 nm to 2632 nm)
Appendix 3: Detailed Spectra—Structure Correlations — Overlapping Spectra
Appendix 4a: Spectra—Structure Correlations for Near Infrared (in Ascending Wavelength and Descending Wavenumber Order)
Appendix 4b: Spectra—Structure Correlations for Near Infrared (in Ascending Alphabetical Functional Group Order)
Appendix 5: Spectra Index by Functional Group or Comparison Series Group
Appendix 6: Spectra Index by Alpha-Numerical Order of Compound Name
Appendix 7: Spectra Index by Molecular Formula (Carbon Number)