Practical Guide and Spectral Atlas for Interpretive Near-Infrared Spectroscopy: 2nd Edition (Hardback) book cover

Practical Guide and Spectral Atlas for Interpretive Near-Infrared Spectroscopy

2nd Edition

By Jerry Workman, Jr., Lois Weyer

CRC Press

326 pages | 209 Color Illus.

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pub: 2012-04-17
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Description

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

Table of Contents

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

About the Authors

Jerry Workman is with Unity Scientific LLC, Brookfield, Connecticut, USA.

Lois Weyer resides in Landenberg, Pennsylvania, USA.

Subject Categories

BISAC Subject Codes/Headings:
SCI013010
SCIENCE / Chemistry / Analytic
SCI043000
SCIENCE / Research & Methodology
SCI078000
SCIENCE / Spectroscopy & Spectrum Analysis