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