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| QUANTITATIVE SPECTROSCOPY: THEORY AND PRACTICE
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By
Brian Smith, Spectros Associates, Shrewsbury, MA. USA
Description
The determination of the concentrations of molecules in samples has long been an important application of spectroscopy. In the last 20
years advances in algorithms, computers, instruments, and software have led to a growing interest in this field. These developments mean
samples and analytes that were once considered intractable are increasingly yielding usable calibrations. The purpose of this book is
to give readers, without an advanced math background, a thorough grounding in the theory and practice of modern quantitative spectroscopic
analysis. The author has placed great emphasis on providing the reader with everything they need to know to obtain a fundamental understanding
of quantitative spectroscopy.
Audience
For industrial technicians, analysts, chemists, engineers and managers who use spectroscopy to quantify the concentrations of molecules
in samples. For pharmaceutical, rubber, petroleum, polymer, and chemical companies.
Contents
Chapter 1 Fundamentals of Quantitative Molecular Absorption Spectroscopy
I. Terms and Definitions
II. The Properties of Light
III. The
Electromagnetic Spectrum
IV. Beer's Law
V. Variables Affecting the Absorbance and Absorptivity
A. The Impact of Temperature on Absorbance
B. The Impact of Electronic Structure on Absorptivity
C. Summary
VI. Gas Phase Quantitative Spectroscopic Analysis
Bibliography
Appendix: The Quantum Mechanics of Light Absorption
A. Wavefunctions and Schrodinger's Equation
B. The Particle in a Box
C.
Transition Probabilities for the Particle in a Box
References
Chapter 2 Single Analyte Analysis
I. Precision and Accuracy
II. Calibration
and Prediction with Beer's Law
III. Plotting and Analyzing Lines
A. Linear Regression
B. Statistics for Determining Calibration
Quality and Robustness
III. Methods for Making Standards and Measuring Spectra
A. External Standards
B. Internal Standards
C.
An Experimental Protocol for Single Analyte Analyses
IV. Methods for Making Standards and Measuring Spectra
A. External Standards
B. Internal Standards
C. An Experimental Protocol for Single Analyte Determinations
V. Measuring Absorbances Properly
Peak Heights
vs. Peak Areas
B. Dealing with Overlapped Peaks
C. Correcting for Interferents
VI. Avoiding Experimental Errors
A. Concentration
Outliers
B. Absorbance Outliers
C. Experimental Errors to Avoid
D. Instrumental Deviations from Beer's Law
1. The I0 Problem
2. Completely Resolving Spectral Features
References and Bibliography
Appendix of Experimental Details
Chapter 3 Multiple Components
I: Least Squares Methods
I. A Data Set for Multi-Component Analysis
II. Independent Determination of Multiple Components
II. Simultaneous
Determination of Multiple Components
A. The Additivity of Beer's Law
B. Introduction to Matrix Algebra
C. The Matrix Form of
Beer's Law
D. The Benefits of Using Many Absorbances
E. Multi-Component Calibrations: Generalities
IV. The Classical Least Squares
(K Matrix) Method
V. The Inverse Least Squares (P Matrix) Method
A. The Advantages of the Inverse Beer's Law Formulation
B. P Matrix
Theory
C. An Example ILS Calibration
D. Validations and Prediction
E. Advantages and Disadvantages of ILS
References & Bibliography
Chapter IV Multiple Components II: Chemometric Methods & Factor Analysis
I. Introduction
A. The Advantages and Disadvantages of
Factor Analysis
B. Factor Analysis Overview
C. A Data Set for Factor Analysis
II. Factor Analysis Algorithms
A. Principal Components
Regression (PCR)
B. Partial Least Squares (PLS)
C. Algorithm Comparison and Discussion
III. Standards Preparation & Training Set
Design
IV. Spectral Pre-Processing
A. Mean Centering
B. Spectral Derivatives
C. Baseline Correction
D. Smoothing
E. Spectral
Pre-processing: Summary and Guidance
F. Choosing Proper Spectral Regions
V. Cross Validation: Testing Model Quality
A. Spotting
Outliers
B. Concentration Outliers
B. Spectral Outliers
VI. Calibration: Choosing the Right Number of Factors
A. Actual vs.
Predicted Concentration Plots
B. Reconstructed Spectra
C. Factor Loadings Plots
D. The Press Plot
VII. Validation
VIII. Prediction
References & Bibliography
Chapter 5 Implementing, Maintaining, and Fixing Calibrations
I. Implementing Calibrations
II. Maintaining
Calibrations
III. Fixing Problem Calibrations
Bibliography
Glossary
| Bibliographic details |
Hardbound, 212 pages, publication date: DEC-2002
ISBN-13: 978-0-12-650358-6
ISBN-10: 0-12-650358-3
Imprint: ACADEMIC PRESS
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Last update: 4 Sep 2009
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