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.

Key Features

· Relevant theory is explained in an easy to understand, conversational style. · Actual spectroscopic data and calibrations are used throughout the book to show how real world calibrations are achieved. · The complexities of Factor Analysis (PCR/PLS) algorithms are explained in pictures and words, making them understandable for all. · Written from a spectroscopic rather than a mathematical point of view. · Relevant theory is interspersed with practical discussions in order to make difficult concepts easier to comprehend · It is a comprehensive introduction for novices, and an excellent reference for experts. · Topics on spectroscopy are included to emphasize its importance in quantitative spectroscopy


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.

Table of 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 Schrödinger'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


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© 2003
Academic Press
Print ISBN:
Electronic ISBN:

About the author

Brian Smith

Affiliations and Expertise

Spectros Associates, Shrewsbury, MA. USA


@qu: "The book is to be commended for its clarity and the skillful use of clear diagrams to illustrate physical and mathematical concepts." @source: D.A. Long, JOURNAL OF RAMAN SPECTROSCOPY, Vol. 36, 2005