Chemometrics in Spectroscopy - 2nd Edition - ISBN: 9780128053096, 9780128053300

Chemometrics in Spectroscopy

2nd Edition

Authors: Howard Mark Jerome Workman
eBook ISBN: 9780128053300
Paperback ISBN: 9780128053096
Imprint: Academic Press
Published Date: 1st June 2018
Page Count: 750
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Description

Chemometrics in Spectroscopy provides the reader with methodology crucial to applying chemometrics to real world data. It allows scientists using spectroscopic instruments to find explanations and solutions to their problems when confronted with unexpected and unexplained results. Unlike other books on these topics, it explains the root causes of the phenomena that lead to these results. While books on NIR spectroscopy sometimes cover basic chemometrics, they do not mention many of the advanced topics this book discusses in detail, and traditional chemometrics books do not cover spectroscopy to the point of understanding the basis for the underlying phenomena.

The second edition has been expanded with 50% more content covering advances in the field that have occurred in the last 10 years, including calibration transfer, units of measure in spectroscopy, principal components, clinical data reporting, classical least squares, regression models, spectral transfer, and more.

Key Features

  • Written in the column format of the authors’ online magazine, the chapters remain topical and important for those involved in analysis work, both research and routine
  • Focused on practical issues in the implementation of chemometrics for NIR Spectroscopy
  • 350 additional color figures illustrating CLS concepts are available on a companion website

Readership

Academic and industrial chemists who use NIR spectroscopy in their work; scientists in virtually every field of chemical endeavour, as well as in medicine, biochemistry, food analysis, clothing and related industries, petrochemicals, and more

Table of Contents

Chapter 1 - A New Beginning

Section 1 - Elementary Matrix Algebra
Chapter 2 - Elementary Matrix Algebra, Part 1
Chapter 3 - Elementary Matrix Algebra, Part 2

Section 2 - Matrix Algebra and Multiple Linear Regression
Chapter 4 - Matrix Algebra and Multiple Linear Regression: Part 1
Chapter 5 - Matrix Algebra and Multiple Linear Regression: Part 2
Chapter 6 - Matrix Algebra and Multiple Linear Regression: Part 3 - The Concept of Determinants
Chapter 7 - Matrix Algebra and Multiple Linear Regression: Part 4 - Concluding Remarks

Section 3 - Experimental Designs
Chapter 8 - Experimental Designs, Part I: Introduction
Chapter 9 - Experimental Designs, Part II: One-way ANOVA
Chapter 10 - Experimental Designs, Part III - Two-factor Designs
Chapter 11 - Experimental Designs, Part IV:- Varying Parameters to Expand the Design
Chapter 12 - Experimental Designs Part V: One-at-a-time Designs
Chapter 13 - Experimental Designs, Part VI: Sequential designs
Chapter 14 - Experimental Designs, Part 7: β, the Power of a Test
Chapter 15 - Experimental Designs, Part 8: β, the Power of a Test (continued)
Chapter 16 - Experimental Designs, Part 9: Sequential Designs concluded

Section 4 - Analytic Geometry
Chapter 17 - Analytic Geometry: Part 1 - The Basics in Two and Three Dimensions
Chapter 18 - Analytic Geometry: Part 2 - Geometric Representation of Vectors and Algebraic Operation
Chapter 19 - Analytic Geometry: Part 3 - Reducing Dimensionality
Chapter 20 - Analytic Geometry: Part 4 - The Geometry of Vectors and Matrices

Section 5 - Regression Techniques
Chapter 21 - Calculating the Solution for Regression Techniques: Part 1 - Multivariate Regression Made Simple
Chapter 22 - Calculating the Solution for Regression Techniques: Part 2 - Principal Component(s) Regression Made Simple
Chapter 23 - Calculating the Solution for Regression Techniques: Part 3 - Partial Least Squares Made Simple
Chapter 24 - Calculating the Solution for Regression Techniques: Part 4 - Singular Value Decomposition Made Simple
Chapter 25 - Interlude: Looking Behind and Ahead
Chapter 26 - A Simple Question
Chapter 27 - Challenges: Unsolved Problems in Chemometrics

Section 6 - Linearity in Calibration
Chapter 28 - Linearity in Calibration, Act I
Chapter 29 - Linearity in Calibration - Act II Scene I
Chapter 30 - Linearity in Calibration - Act II Scene II: Reader Responses
Chapter 31 - Linearity in Calibration - Act II Scene III
Chapter 32 - Linearity in Calibration - Act II Scene IV
Chapter 33 - Linearity in Calibration - Act II Scene V

Section 7 - Collaborative Laboratory Studies
Chapter 34 - Collaborative Laboratory Studies: Part 1 - A Blueprint
Chapter 35 - Collaborative Laboratory Studies: Part 2 - Using ANOVA
Chapter 36 - Collaborative Laboratory Studies: Part 3 - Testing for Systematic Error
Chapter 37 - Collaborative Laboratory Studies: Part 4 - Ranking Test
Chapter 38 - Collaborative Laboratory Studies: Part 5 - Efficient Comparison of Two Methods
Chapter 39 - Collaborative Laboratory Studies: Part 6 - MathCAD Worksheet Text

Section 8 - Analysis of Noise
Chapter 40 - Is Noise Brought by the Stork? Analysis of Noise - Part 1
Chapter 41 - Analysis of Noise - Part 2
Chapter 42 - Analysis of Noise - Part 3
Chapter 43 - Analysis of Noise - Part 4
Chapter 44 - Analysis of Noise - Part 5
Chapter 45 - Analysis of Noise - Part 6
Chapter 46 - Analysis of Noise - Part 7
Chapter 47- Analysis of Noise - Part 8
Chapter 48 - Analysis of Noise - Part 9
Chapter 49 - Analysis of Noise - Part 10
Chapter 50 - Analysis of Noise - Part 11
Chapter 51 - Analysis of Noise - Part 12
Chapter 52 - Analysis of Noise - Part 13
Chapter 53 - Analysis of Noise - Part 14
Chapter 54 - Analysis of Noise - Part 15

Section 9 - Derivatives
Chapter 55 - Derivatives in Spectroscopy, Part 1 - The Behavior of the Theoretical Derivative
Chapter 56 - Derivatives in Spectroscopy, Part 2 - The "True" Derivative
Chapter 57 - Derivatives in Spectroscopy, Part 3 - Computing the Derivative (the Savitzky-Golay method)
Chapter 58 - Derivatives in Spectroscopy, Part 4 - Calibrating with Derivatives
Chapter 59 - Corrections and Discussion Regarding Derivatives

Section 10 - Goodness of Fit Statistics
Chapter 60 - Comparison of Goodness-of-Fit Statistics for Linear Regression: Part 1 - Introduction
Chapter 61 - Comparison of Goodness-of-Fit Statistics for Linear Regression: Part 2 - The Correlation Coefficient
Chapter 62 - Comparison of Goodness-of-Fit Statistics for Linear Regression: Part 3 - Computing Confidence Limits for the Correlation Coefficient
Chapter 63 - Comparison of Goodness-of-Fit Statistics for Linear Regression: Part 4 - Confidence Limits for Slope and Intercept

Section 11 - More About Linearity in Calibration
Chapter 64 - Linearity in Calibration, Act III Scene I: Importance of (non)Linearity
Chapter 65 - Linearity in Calibration, Act III Scene II: A Discussion of the Durbin-Watson Statistic, a Step in the Right Direction
Chapter 66 - Linearity in Calibration, Act III Scene III: Other Tests for non-Linearity
Chapter 67 - Linearity in Calibration, Act III Scene IV: How Test For non-Linearity
Chapter 68 - Linearity in Calibration: Act III Scene V: Quantifying Non-linearity
Chapter 69 - Linearity in Calibration, Act III Scene VI: Quantifying Non-linearity, Part II, and a News Flash

Section 12 - Connecting Chemometrics to Statistics
Chapter 70 - Connecting Chemometrics to Statistics Part 1: The Chemometrics Side
Chapter 71 - Connecting Chemometrics to Statistics - Part 2, the Statistics Side

Section 13 - Limitations in Analytical Accuracy
Chapter 72 - Limitations in Analytical Accuracy: Part 1 - Horwitz's Trumpet
Chapter 73 - Limitations in Analytical Accuracy: Part 2 - Theories to Describe the Limits in Analytical Accuracy
Chapter 74 - Limitations in Analytical Accuracy: Part 3 - Comparing Test Results for Analytical Uncertainty
Chapter 75 - The Statistics of Spectral Searches
Chapter 76 - The Chemometrics of Imaging Spectroscopy
Chapter 77 - Corrections to Analysis of Noise - Part 1
Chapter 78 - Corrections to Analysis of Noise - Part 2
Chapter 79 - What can NIR predict?

Section 14 - Derivations of Principal Components
Chapter 80 - The Long, Complicated, Tedious and Difficult Route to Principal Components (or, when you’re through reading this set you’ll know why it’s always done with matrices) - Part I, Introduction and Review
Chapter 81 - The Long, Complicated, Tedious and Difficult Route to Principal Components (or, when you’re through reading this set you’ll know why it’s always done with matrices) - Part II, our first attempt: univariate curve fitting
Chapter 82 - The Long, Complicated, Tedious and Difficult Route to Principal Components (or, when you’re through reading this set you’ll know why it’s always done with matrices) - Part III, multivariate curve fitting
Chapter 83 - The Long, Complicated, Tedious and Difficult Route to Principal Components (or, when you’re through reading this set you’ll know why it’s always done with matrices) - Part IV, the Lagrange Multiplier
Chapter 84 - The Long, Complicated, Tedious and Difficult Route to Principal Components (or, when you’re through reading this set you’ll know why it’s always done with matrices) - Part V, Solving the Equations with Determinants
Chapter 85 - The Long, Complicated, Tedious and Difficult Route to Principal Components (or, when you’re through reading this set you’ll know why it’s always done with matrices) - Part VI: Solving the Equations Without Determinants
Chapter 86 - The Long, Complicated, Tedious and Difficult Route to Principal Components (or, when you’re through reading this set you’ll know why it’s always done with matrices) - Coda: Applying Constrained Univariate Calculations

Section 15 - Clinical Data Reporting
Chapter 87 - Statistics and Chemometrics for Clinical Data Reporting - Part 1
Chapter 88 - Statistics and Chemometrics for Clinical Data Reporting - Part 2: Using Excel for Computations
Chapter 89 - Statistics and Chemometrics for Clinical Data Reporting - Part 3: Using Excel for Data Plotting

Section 16 - Classical Least Squares (CLS)
Chapter 90 - Classical Least Squares, Part 1: Mathematical theory
Chapter 91 - Classical Least Squares, Part 2: Mathematical Theory Continued
Chapter 92 - Classical Least Squares, Part 3: Spectroscopic Theory
Chapter 93 - Classical Least Squares, Part 4: Spectroscopic Theory Continued
Chapter 94 - Classical Least Squares, Part 5: Experimental Results
Chapter 95 - Classical Least Squares, Part 6: Spectral Results
Chapter 96 - Classical Least Squares, Part 7: Spectral Reconstruction of Mixtures
Chapter 97 - Classical Least Squares, Part 8: Comparison of CLS Values with Known Values
Chapter 98 - Classical Least Squares, Part 9: Spectral Results from a Second Laboratory
Chapter 99 - Classical Least Squares, Part 10: Numerical Results from the Second Laboratory
Chapter 100 - Classical Least Squares, Part 11: Comparison of Results from the Two Laboratories Continued

Section 17 - Transfer of Calibrations
Chapter 101 - Transfer of Calibrations - Part 1
Chapter 102 - Chapter 102 - Calibration Transfer - Part 2: The Instrumentation Aspects
Chapter 103 - Calibration Transfer - Part 3: The Mathematical Aspects
Chapter 104 - Calibration Transfer - Part 4: Measuring the Agreement Between Instruments Following Calibration Transfer
Chapter 105 - Calibration transfer - Part 5: The Mathematics of Wavelength Standards Used for Spectroscopy
Chapter 106 - Calibration transfer - Part 6: The Mathematics of Photometric Standards Used for Spectroscopy

Section 18 - The Importance of Units of Measure
Chapter 107 - Units of Measure in Spectroscopy, Part 1: ... and Then The Light Dawned
Chapter 108 - Units of Measure in Spectroscopy, Part 2: It's the VOLUME, Folks!
Chapter 109 - Units of Measure in Spectroscopy, Part 3: What Does it all Mean
Chapter 110 - Units of Measure in Spectroscopy, Part IV: Summary of our Findings
Chapter 111 - Units of Measure in Spectroscopy, Part V: The "Mythbusters" and Spectral Reconstruction

Section 19 - The Best Calibration Model
Chapter 112 - Choosing the Best Calibration Model
Chapter 113 - Optimizing the Regression Bias and Slope

Section 20 - Statistics
Chapter 114 - Statistics, Part I: First Foundation
Chapter 115 - STATISTICS, Part II – Second Foundation
Chapter 116 - STATISTICS, Part III: Third Foundation
Chapter 117 - Calibration Transfer Chemometrics, Part 1: Review of the Subject
Chapter 118 - Calibration Transfer Chemometrics, Part 2: Overview

Section 21 - Outliers
Chapter 119 - Classical Least Squares, Part 13: What does it mean?Outliers - Part 1: What are Outliers
Chapter 120 - Classical Least Squares, Part 13: What does it mean?Outliers - Part 2: Pitfalls in Detecting Outliers
Chapter 121 - Classical Least Squares, Part 13: What does it mean?Outliers - Part 3: Dealing with Outliers

Section 22 - Spectral Transfer: Making Instruments Agree
Chapter 122 - Calibration Transfer Chemometrics, Part 1: Review of the Subject
Chapter 123 - Calibration Transfer Chemometrics, Part 2: Review of the Subject

Section 23 - Applying Standard Reference Materials
Chapter 124 - How to Apply Standard Reference Materials, Part 1
Chapter 125 - How to Apply Standard Reference Materials, Part 2

Section 24 - More About CLS
Chapter 126 - More About CLS, Part 1: Expanding the Concept
Chapter 127 - More About CLS, Part 2: Spectral Results & CLS (not requiring constituent values)
Chapter 128 - More About CLS, Part 3: Expanding the Analysis to Include Concentration Information (PCR & PLS)

Details

No. of pages:
750
Language:
English
Copyright:
© Academic Press 2018
Published:
Imprint:
Academic Press
eBook ISBN:
9780128053300
Paperback ISBN:
9780128053096

About the Author

Howard Mark

Howard Mark is President of Mark Electronics, Suffern, New York. He was previously affiliated as a Senior Scientist at Technicon Instrument Corp. in Tarry town, New York. He holds a B.S. degree from City College of New York, an M.A. from City University of New York, and a PhD from New York University. His professional interests include instrument development, especially for spectroscopy; statistical and chemometric data analysis; and Custom software development, especially for implementation of data analysis algorithms. He received the 2003 Eastern Analytical Symposium Award for Achievement in Near Infrared Spectroscopy. He holds 6 U.S patents and has published 2 books and numerous book chapters. He has acted as Associate editor for the Handbook of Vibrational Spectroscopy, Wiley (2001). He has served as Past president of Council for Near-Infrared Spectroscopy (CNIRS), Treasurer of the New York section of the Society for Applied Spectroscopy, and as Past Chair of the New York section of the Society for Applied Spectroscopy. In addition he acts as Contributing editor and member of the Editorial Advisory Board of Spectroscopy. He has published over 150 peer-reviewed papers dealing with design and development of scientific instrumentation, new concepts in computerized instrumentation and data analysis.

Affiliations and Expertise

Mark Electronics, Suffern, NY, USA

Jerome Workman

Jerome (Jerry) J. Workman, Jr. is the Director of Research, Technology & Applications Development in the Department of Molecular Spectroscopy & Microanalysis at the Thermo Electron Corporation. He was formerly Chief Technical Officer and Vice President of Research & Engineering at Argose Inc. In his career, his focus has been on molecular spectroscopy, including near infrared, infrared, ultraviolet-visible, and Raman, process analysis and chemometrics. He received the B. A. degree in natural sciences and M. A. degree in biological sciences and genetics from Saint Mary's University of Minnesota, the Ph.D. degree in biological chemistry from Columbia Pacific University, and is a graduate of the Columbia University Graduate School of Business. In 2002 he was the recipient of the Eastern Analytical Symposium Award for Outstanding Achievements in the Field of Near Infrared Spectroscopy, the ASTM International Award of Merit, and IBC International Scientist of the Year. He is a Fellow of the American Institute of Chemists, the American Society for Testing and Materials International, and the Royal Society of Chemistry (U.K.). He is also a Chartered Chemist (CChem) of the Royal Society of Chemistry (England) and a Chartered Scientist of the Science Council (Europe). He has served as Chair of the Industrial Advisory Board for the Center for Process Analytical Chemistry (CPAC) at the Univ. of Washington; and has been Chairman of the ASTM Main Committee E13 on Molecular Spectroscopy and Chromatography since 2000. He serves on the U.S. National Academies NRC Panel for assessment of NIST programs. He has published 8 text volumes, several hundred scientific papers, 4 commercial software programs, and multiple U.S. and international patents.

Affiliations and Expertise

Thermo Electron Corporation, Molecular Spectroscopy and Microanalysis, Madison, USA