Practical Guide to Interpretive Near-Infrared Spectroscopy

Containing focused, comprehensive coverage, Practical Guide to Interpretive Near-Infrared Spectroscopy gives you the tools necessary to interpret NIR spectra. The authors present extensive tables, charts, and figures with NIR absorption band assignments and structural information for a broad range of functional groups, organic compounds, and polymers. They include visual spectral representation of all major compound functional groupings and NIR frequency ranges. Organized by functional group type and chemical structure, based on standard compound classification, the chapters are easy to follow and understand. The use of Molecular Formula and CAS Number indexing prevents the confusion that can occur when using only common chemical names to identify compounds. Interpretive spectroscopy provides a basis for the establishment of cause-and-effect relationships between spectrometer response and the chemical properties of the samples. While many books available on NIR cover a range of applications and topics from a broad perspective, most of them barely touch on structure correlation and interpretation of spectra. The first, and arguably the only, book to tackle this intriguing and challenging area, Practical Guide to Interpretive Near-Infrared Spectroscopy presents the most detailed discussion of the subject to date.

Table of Contents:
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)

About the Author :
Luminous Medical, Inc., Calrlsbad, California, USA Landenberg, Pennsylvania, USA