Chemometrics in Spectroscopy, Second Edition, provides the reader with the methodology crucial to apply chemometrics to real world data. It allows scientists using spectroscopic instruments to find explanations and solutions to their problems when they are 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 addition, 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.
1. Chapter 8: Experimental Designs, Part 1: Introduction - p. 53 2. Chapter 9: Experimental Designs, Part 2: One-Way ANOVA - p. 61 3. Chapter 10: Experimental Designs, Part 3: Two-Factor Designs - p. 68 4. Chapter 11: Experimental Designs, Part 4: Varying Parameters to Expand the Design - p. 75 5. Chapter 12: Experimental Designs, Part 5: One-at-a-Time Designs - p. 79 6. Chapter 13: Experimental Designs, Part 6: Sequential Designs - p. 82 7. Chapter 14: Experimental Designs, Part 7: β, the Power of a Test - p. 86 8. Chapter 15: Experimental Designs, Part 8: β, the Power of a Test (Continued) - p. 89 9. Chapter 16: Experimental Designs, Part 9: Sequential Designs (Concluded) - p. 92 10. Section 4: Analytic Geometry - p. 95 11. Chapter 17: Analytic Geometry: Part 1—The Basics in Two and Three Dimensions - p. 95 12. Chapter 18: Analytic Geometry: Part 2—Geometric Representation of Vectors and Algebraic Operations - p. 104 13. Chapter 19: Analytic Geometry: Part 3—Reducing Dimensionality - p. 107 14. Chapter 20: Analytic Geometry: Part 4—The Geometry of Vectors and Matrices - p. 112 15. Section 5: Regression Techniques - p. 116 16. Chapter 21: Calculating the Solution for Regression Techniques: Part 1—Multivariate Regression Made Simple - p. 116 17. Chapter 22: Calculating the Solution for Regression Techniques: Part 2—Principal Component(s) Regression Made Simple - p. 120 18. Chapter 23: Calculating the Solution for Regression Techniques: Part 3—Partial Least Squares Regression Made Simple - p. 123 19. Chapter 24: Calculating the Solution for Regression Techniques: Part 4—Singular Value Decomposition - p. 128 20. Chapter 25: Interlude: Looking Behind and Ahead - p. 131 21. Chapter 26: A Simple Question - p. 134 22. Chapter 27: Challenges: Unsolved Problems in Chemometrics - p. 141 23. Section 6: Linearity in Calibration - p. 147 24. Chapter 28: Linearity in Calibration— Act I - p. 147 25. Chapter 29: Linearity in Calibration—Act II Scene I - p. 155 26. Chapter 30: Linearity in Calibration—Act II Scene II: Reader Responses - p. 160 27. Chapter 31: Linearity in Calibration—Act II Scene III☆ - p. 164 28. Chapter 32: Linearity in Calibration—Act II Scene IV - p. 174 29. Chapter 33: Linearity in Calibration—Act II Scene V - p. 178 30. Section 7: Collaborative Laboratory Studies - p. 182 31. Chapter 34: Collaborative Laboratory Studies: Part 1—A Blueprint - p. 182 32. Chapter 35: Collaborative Laboratory Studies: Part 2—Using ANOVA - p. 195 33. Chapter 36: Collaborative Laboratory Studies: Part 3—Testing for Systematic Error - p. 199 34. Chapter 37: Collaborative Laboratory Studies: Part 4—Ranking Test - p. 202 35. Chapter 38: Collaborative Laboratory Studies: Part 5—Efficient Comparison of Two Methods - p. 204 36. Chapter 39: Collaborative Laboratory Studies: Part 6—MathCad Worksheet Text - p. 210 37. Section 8: Analysis of Noise - p. 230 38. Chapter 40: Is Noise Brought by the Stork? Analysis of Noise—Part 1 - p. 230 39. Chapter 41: Analysis of Noise—Part 2 - p. 236 40. Chapter 42: Analysis of Noise—Part 3 - p. 243 41. Chapter 43: Analysis of Noise—Part 4 - p. 251 42. Chapter 44: Analysis of Noise—Part 5 - p. 262 43. Chapter 45: Analysis of Noise—Part 6 - p. 270 44. Chapter 46: Analysis of Noise—Part 7 - p. 276 45. Chapter 47: Analysis of Noise—Part 8 - p. 287 46. Chapter 48: Analysis of Noise—Part 9 - p. 295 47. Chapter 49: Analysis of Noise—Part 10 - p. 303 48. Chapter 50: Analysis of Noise—Part 11 - p. 309 49. Chapter 51: Analysis of Noise—Part 12 - p. 322 50. Chapter 52: Analysis of Noise—Part 13 - p. 325 51. Chapter 53: Analysis of Noise—Part 14 - p. 331 52. Chapter 54: Analysis of Noise—Part 15 - p. 337 53. Section 9: Derivatives - p. 347 54. Chapter 55: Derivatives in Spectroscopy: Part 1—The Behavior of the Theoretical Derivative - p. 347 55. Chapter 56: Derivatives in Spectroscopy: Part 2—The “True” Derivative - p. 361 56. Chapter 57: Derivatives in Spectroscopy: Part 3—Computing the Derivative (the Savitzky-Golay Method) - p. 369 57. Chapter 58: Derivatives in Spectroscopy: Part 4—Calibrating With Derivatives - p. 381 58. Chapter 59: Corrections and Discussion Regarding Derivatives - p. 390 59. Section 10: Goodness of Fit Statistics - p. 397 60. Chapter 60: Comparison of Goodness of Fit Statistics for Linear Regression: Part 1—Introduction - p. 397 61. Chapter 61: Comparison of Goodness of Fit Statistics for Linear Regression: Part 2—The Correlation Coefficient - p. 405 62. Chapter 62: Comparison of Goodness of Fit Statistics for Linear Regression: Part 3—Computing Confidence Limits for the Correlation Coefficient - p. 413 63. Chapter 63: Comparison of Goodness of Fit Statistics for Linear Regression: Part 4—Confidence Limits for Slope and Intercept - p. 419 64. Section 11: More About Linearity in Calibration - p. 422 65. Chapter 64: Linearity in Calibration, Act III Scene I: Importance of (Non)linearity - p. 422 66. Chapter 65: Linearity in Calibration, Act III Scene II: A Discussion of the Durbin-Watson Statistic, a Step in the Right Direction - p. 432 67. Chapter 66: Linearity in Calibration, Act III Scene III: Other Tests for Nonlinearity - p. 440 68. Chapter 67: Linearity in Calibration, Act III Scene IV: How Test for Nonlinearity - p. 443 69. Chapter 68: Linearity in Calibration, Act III Scene V: Quantifying Nonlinearity - p. 455 70. Chapter 69: Linearity in Calibration, Act III Scene VI: Quantifying Nonlinearity, Part II, and a News Flash - p. 463 71. Section 12: Connecting Chemometrics to Statistics - p. 475 72. Chapter 70: Connecting Chemometrics to Statistics: Part 1—The Chemometrics Side - p. 475 73. Chapter 71: Connecting Chemometrics to Statistics: Part 2—The Statistics Side - p. 483 74. Section 13: Limitations in Analytical Accuracy - p. 488 75. Chapter 72: Limitations in Analytical Accuracy: Part 1—Horwitz’s Trumpet - p. 488 76. Chapter 73: Limitations in Analytical Accuracy: Part 2—Theories to Describe the Limits in Analytical Accuracy - p. 495 77. Chapter 74: Limitations in Analytical Accuracy: Part 3—Comparing Test Results for Analytical Uncertainty - p. 499 78. Chapter 75: The Statistics of Spectral Searches - p. 505 79. Chapter 76: The Chemometrics of Imaging Spectroscopy - p. 511 80. Chapter 77: Corrections to Analysis of Noise—Part 1 - p. 519 81. Chapter 78: Corrections to Analysis of Noise—Part 2 - p. 528 82. Chapter 79: What Can NIR Predict? - p. 533 83. Section 14: Derivations of Principal Components - p. 544 84. 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 1: Introduction and Review - p. 544 85. 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 2: Our First Attempt - p. 559 86. 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 3: Multivariate Curve Fitting - p. 567 87. 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 4: The Lagrange Multiplier - p. 574 88. 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 5: Solving the Equations With Determinants - p. 579 89. 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 6: Solving the Equations Without Determinants - p. 586 90. 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 - p. 593 91. Section 15: Clinical Data Reporting - p. 597 92. Chapter 87: Statistics and Chemometrics for Clinical Data Reporting, Part 1 - p. 597 93. Chapter 88: Statistics and Chemometrics for Clinical Data Reporting, Part 2 (Using Excel for Computations) - p. 606 94. Chapter 89: Statistics and Chemometrics for Clinical Data Reporting, Part 3 (Using Excel for Data Plotting) - p. 614 95. Section 16: Classical Least Squares (CLS) - p. 625 96. Chapter 90: Classical Least Squares, Part 1: Mathematical Theory - p. 625 97. Chapter 91: Classical Least Squares, Part 2: Mathematical Theory Continued - p. 635 98. Chapter 92: Classical Least Squares, Part 3: Spectroscopic Theory - p. 644 99. Chapter 93: Classical Least Squares, Part 4: Spectroscopic Theory Continued - p. 654 100. Chapter 94: Classical Least Squares, Part 5: Experimental Results - p. 660 101. Chapter 95: Classical Least Squares, Part 6: Spectral Results - p. 668 102. Chapter 96: Classical Least Squares, Part 7: Spectral Reconstruction of Mixtures - p. 687 103. Chapter 97: Classical Least Squares, Part 8: Comparison of CLS Values With Known Values - p. 695 104. Chapter 98: Classical Least Squares, Part 9: Spectral Results from a Second Laboratory - p. 706 105. Chapter 99: Classical Least Squares, Part 10: Numerical Results From the Second Laboratory - p. 713 106. Chapter 100: Classical Least Squares, Part 11: Comparison of Results From the Two Laboratories Continued - p. 723 107. Section 17: Transfer of Calibrations - p. 731 108. Chapter 101: Transfer of Calibrations, Part 1 - p. 731 109. Chapter 102: Calibration Transfer, Part 2: The Instrumentation Aspects - p. 749 110. Chapter 103: Calibration Transfer, Part 3: The Mathematical Aspects - p. 764 111. Chapter 104: Calibration Transfer, Part 4: Measuring the Agreement Between Instruments Following Calibration Transfer - p. 775 112. Chapter 105: Calibration Transfer, Part 5: The Mathematics of Wavelength Standards Used for Spectroscopy - p. 785 113. Chapter 106: Calibration Transfer, Part 6: The Mathematics of Photometric Standards Used for Spectroscopy - p. 797 114. Section 18: The Importance of Units of Measure - p. 807 115. Chapter 107: Units of Measure in Spectroscopy, Part 1: … and Then the Light Dawned - p. 807 116. Chapter 108: Units of Measure in Spectroscopy, Part 2: It's the Volume, Folks! - p. 814 117. Chapter 109: Units of Measure in Spectroscopy, Part 3: What Does It All Mean - p. 821 118. Chapter 110: Units of Measure in Spectroscopy, Part 4: Summary of Our Findings - p. 828 119. Chapter 111: Units of Measure in Spectroscopy, Part 5: The “Mythbusters” and Spectral Reconstruction - p. 838 120. Section 19: The Best Calibration Model - p. 847 121. Chapter 112: Choosing the Best Regression Model - p. 847 122. Chapter 113: Optimizing the Regression Model: The Challenge of Intercept/Bias and Slope “Correction” - p. 861 123. Section 20: Statistics - p. 873 124. Chapter 114: Statistics, Part 1: First Foundation - p. 873 125. Chapter 115: Statistics, Part 2: Second Foundation - p. 882 126. Chapter 116: Statistics, Part 3: Third Foundation - p. 890 127. Chapter 117: How to Select the Appropriate Degrees of Freedom for Multivariate Calibration - p. 895 128. Chapter 118: Bias and Slope Correction - p. 901 129. Section 21: Outliers - p. 909 130. Chapter 119: Outliers—Part 1: What Are Outliers? - p. 909 131. Chapter 120: Outliers—Part 2: Pitfalls in Detecting Outliers - p. 917 132. Chapter 121: Outliers—Part 3: Dealing With Outliers - p. 929 133. Section 22: Spectral Transfer: Making Instruments Agree - p. 936 134. Chapter 122: Calibration Transfer Chemometrics, Part 1: Review of the Subject - p. 936 135. Chapter 123: Calibration Transfer Chemometrics, Part 2: Review of the Subject - p. 948 136. Section 23: Applying Standard Reference Materials - p. 956 137. Chapter 124: Using Reference Materials, Part 1: Standards for Aligning the x-Axis - p. 956 138. Chapter 125: Using Reference Materials, Part 2: Aligning the y-Axis - p. 980 139. Section 24: More About CLS - p. 1000 140. Chapter 126: More About CLS, Part 1: Expanding the Concept - p. 1000 141. Chapter 127: More About CLS, Part 2: Spectral Results and CLS (Not Requiring Constituent Values) - p. 1018 142. Chapter 128: More About CLS, Part 3: Expanding the Analysis to Include Concentration Information (PCR and PLS) - p. 1027 143. Index - p. 1041
Chemometrics in Spectroscopy, Second Edition, provides the reader with the methodology crucial to apply chemometrics to real world data. It allows scientists using spectroscopic instruments to find explanations and solutions to their problems when they are 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 addition, 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.
1. Chapter 8: Experimental Designs, Part 1: Introduction - p. 53 2. Chapter 9: Experimental Designs, Part 2: One-Way ANOVA - p. 61 3. Chapter 10: Experimental Designs, Part 3: Two-Factor Designs - p. 68 4. Chapter 11: Experimental Designs, Part 4: Varying Parameters to Expand the Design - p. 75 5. Chapter 12: Experimental Designs, Part 5: One-at-a-Time Designs - p. 79 6. Chapter 13: Experimental Designs, Part 6: Sequential Designs - p. 82 7. Chapter 14: Experimental Designs, Part 7: β, the Power of a Test - p. 86 8. Chapter 15: Experimental Designs, Part 8: β, the Power of a Test (Continued) - p. 89 9. Chapter 16: Experimental Designs, Part 9: Sequential Designs (Concluded) - p. 92 10. Section 4: Analytic Geometry - p. 95 11. Chapter 17: Analytic Geometry: Part 1—The Basics in Two and Three Dimensions - p. 95 12. Chapter 18: Analytic Geometry: Part 2—Geometric Representation of Vectors and Algebraic Operations - p. 104 13. Chapter 19: Analytic Geometry: Part 3—Reducing Dimensionality - p. 107 14. Chapter 20: Analytic Geometry: Part 4—The Geometry of Vectors and Matrices - p. 112 15. Section 5: Regression Techniques - p. 116 16. Chapter 21: Calculating the Solution for Regression Techniques: Part 1—Multivariate Regression Made Simple - p. 116 17. Chapter 22: Calculating the Solution for Regression Techniques: Part 2—Principal Component(s) Regression Made Simple - p. 120 18. Chapter 23: Calculating the Solution for Regression Techniques: Part 3—Partial Least Squares Regression Made Simple - p. 123 19. Chapter 24: Calculating the Solution for Regression Techniques: Part 4—Singular Value Decomposition - p. 128 20. Chapter 25: Interlude: Looking Behind and Ahead - p. 131 21. Chapter 26: A Simple Question - p. 134 22. Chapter 27: Challenges: Unsolved Problems in Chemometrics - p. 141 23. Section 6: Linearity in Calibration - p. 147 24. Chapter 28: Linearity in Calibration— Act I - p. 147 25. Chapter 29: Linearity in Calibration—Act II Scene I - p. 155 26. Chapter 30: Linearity in Calibration—Act II Scene II: Reader Responses - p. 160 27. Chapter 31: Linearity in Calibration—Act II Scene III☆ - p. 164 28. Chapter 32: Linearity in Calibration—Act II Scene IV - p. 174 29. Chapter 33: Linearity in Calibration—Act II Scene V - p. 178 30. Section 7: Collaborative Laboratory Studies - p. 182 31. Chapter 34: Collaborative Laboratory Studies: Part 1—A Blueprint - p. 182 32. Chapter 35: Collaborative Laboratory Studies: Part 2—Using ANOVA - p. 195 33. Chapter 36: Collaborative Laboratory Studies: Part 3—Testing for Systematic Error - p. 199 34. Chapter 37: Collaborative Laboratory Studies: Part 4—Ranking Test - p. 202 35. Chapter 38: Collaborative Laboratory Studies: Part 5—Efficient Comparison of Two Methods - p. 204 36. Chapter 39: Collaborative Laboratory Studies: Part 6—MathCad Worksheet Text - p. 210 37. Section 8: Analysis of Noise - p. 230 38. Chapter 40: Is Noise Brought by the Stork? Analysis of Noise—Part 1 - p. 230 39. Chapter 41: Analysis of Noise—Part 2 - p. 236 40. Chapter 42: Analysis of Noise—Part 3 - p. 243 41. Chapter 43: Analysis of Noise—Part 4 - p. 251 42. Chapter 44: Analysis of Noise—Part 5 - p. 262 43. Chapter 45: Analysis of Noise—Part 6 - p. 270 44. Chapter 46: Analysis of Noise—Part 7 - p. 276 45. Chapter 47: Analysis of Noise—Part 8 - p. 287 46. Chapter 48: Analysis of Noise—Part 9 - p. 295 47. Chapter 49: Analysis of Noise—Part 10 - p. 303 48. Chapter 50: Analysis of Noise—Part 11 - p. 309 49. Chapter 51: Analysis of Noise—Part 12 - p. 322 50. Chapter 52: Analysis of Noise—Part 13 - p. 325 51. Chapter 53: Analysis of Noise—Part 14 - p. 331 52. Chapter 54: Analysis of Noise—Part 15 - p. 337 53. Section 9: Derivatives - p. 347 54. Chapter 55: Derivatives in Spectroscopy: Part 1—The Behavior of the Theoretical Derivative - p. 347 55. Chapter 56: Derivatives in Spectroscopy: Part 2—The “True” Derivative - p. 361 56. Chapter 57: Derivatives in Spectroscopy: Part 3—Computing the Derivative (the Savitzky-Golay Method) - p. 369 57. Chapter 58: Derivatives in Spectroscopy: Part 4—Calibrating With Derivatives - p. 381 58. Chapter 59: Corrections and Discussion Regarding Derivatives - p. 390 59. Section 10: Goodness of Fit Statistics - p. 397 60. Chapter 60: Comparison of Goodness of Fit Statistics for Linear Regression: Part 1—Introduction - p. 397 61. Chapter 61: Comparison of Goodness of Fit Statistics for Linear Regression: Part 2—The Correlation Coefficient - p. 405 62. Chapter 62: Comparison of Goodness of Fit Statistics for Linear Regression: Part 3—Computing Confidence Limits for the Correlation Coefficient - p. 413 63. Chapter 63: Comparison of Goodness of Fit Statistics for Linear Regression: Part 4—Confidence Limits for Slope and Intercept - p. 419 64. Section 11: More About Linearity in Calibration - p. 422 65. Chapter 64: Linearity in Calibration, Act III Scene I: Importance of (Non)linearity - p. 422 66. Chapter 65: Linearity in Calibration, Act III Scene II: A Discussion of the Durbin-Watson Statistic, a Step in the Right Direction - p. 432 67. Chapter 66: Linearity in Calibration, Act III Scene III: Other Tests for Nonlinearity - p. 440 68. Chapter 67: Linearity in Calibration, Act III Scene IV: How Test for Nonlinearity - p. 443 69. Chapter 68: Linearity in Calibration, Act III Scene V: Quantifying Nonlinearity - p. 455 70. Chapter 69: Linearity in Calibration, Act III Scene VI: Quantifying Nonlinearity, Part II, and a News Flash - p. 463 71. Section 12: Connecting Chemometrics to Statistics - p. 475 72. Chapter 70: Connecting Chemometrics to Statistics: Part 1—The Chemometrics Side - p. 475 73. Chapter 71: Connecting Chemometrics to Statistics: Part 2—The Statistics Side - p. 483 74. Section 13: Limitations in Analytical Accuracy - p. 488 75. Chapter 72: Limitations in Analytical Accuracy: Part 1—Horwitz’s Trumpet - p. 488 76. Chapter 73: Limitations in Analytical Accuracy: Part 2—Theories to Describe the Limits in Analytical Accuracy - p. 495 77. Chapter 74: Limitations in Analytical Accuracy: Part 3—Comparing Test Results for Analytical Uncertainty - p. 499 78. Chapter 75: The Statistics of Spectral Searches - p. 505 79. Chapter 76: The Chemometrics of Imaging Spectroscopy - p. 511 80. Chapter 77: Corrections to Analysis of Noise—Part 1 - p. 519 81. Chapter 78: Corrections to Analysis of Noise—Part 2 - p. 528 82. Chapter 79: What Can NIR Predict? - p. 533 83. Section 14: Derivations of Principal Components - p. 544 84. 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 1: Introduction and Review - p. 544 85. 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 2: Our First Attempt - p. 559 86. 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 3: Multivariate Curve Fitting - p. 567 87. 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 4: The Lagrange Multiplier - p. 574 88. 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 5: Solving the Equations With Determinants - p. 579 89. 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 6: Solving the Equations Without Determinants - p. 586 90. 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 - p. 593 91. Section 15: Clinical Data Reporting - p. 597 92. Chapter 87: Statistics and Chemometrics for Clinical Data Reporting, Part 1 - p. 597 93. Chapter 88: Statistics and Chemometrics for Clinical Data Reporting, Part 2 (Using Excel for Computations) - p. 606 94. Chapter 89: Statistics and Chemometrics for Clinical Data Reporting, Part 3 (Using Excel for Data Plotting) - p. 614 95. Section 16: Classical Least Squares (CLS) - p. 625 96. Chapter 90: Classical Least Squares, Part 1: Mathematical Theory - p. 625 97. Chapter 91: Classical Least Squares, Part 2: Mathematical Theory Continued - p. 635 98. Chapter 92: Classical Least Squares, Part 3: Spectroscopic Theory - p. 644 99. Chapter 93: Classical Least Squares, Part 4: Spectroscopic Theory Continued - p. 654 100. Chapter 94: Classical Least Squares, Part 5: Experimental Results - p. 660 101. Chapter 95: Classical Least Squares, Part 6: Spectral Results - p. 668 102. Chapter 96: Classical Least Squares, Part 7: Spectral Reconstruction of Mixtures - p. 687 103. Chapter 97: Classical Least Squares, Part 8: Comparison of CLS Values With Known Values - p. 695 104. Chapter 98: Classical Least Squares, Part 9: Spectral Results from a Second Laboratory - p. 706 105. Chapter 99: Classical Least Squares, Part 10: Numerical Results From the Second Laboratory - p. 713 106. Chapter 100: Classical Least Squares, Part 11: Comparison of Results From the Two Laboratories Continued - p. 723 107. Section 17: Transfer of Calibrations - p. 731 108. Chapter 101: Transfer of Calibrations, Part 1 - p. 731 109. Chapter 102: Calibration Transfer, Part 2: The Instrumentation Aspects - p. 749 110. Chapter 103: Calibration Transfer, Part 3: The Mathematical Aspects - p. 764 111. Chapter 104: Calibration Transfer, Part 4: Measuring the Agreement Between Instruments Following Calibration Transfer - p. 775 112. Chapter 105: Calibration Transfer, Part 5: The Mathematics of Wavelength Standards Used for Spectroscopy - p. 785 113. Chapter 106: Calibration Transfer, Part 6: The Mathematics of Photometric Standards Used for Spectroscopy - p. 797 114. Section 18: The Importance of Units of Measure - p. 807 115. Chapter 107: Units of Measure in Spectroscopy, Part 1: … and Then the Light Dawned - p. 807 116. Chapter 108: Units of Measure in Spectroscopy, Part 2: It's the Volume, Folks! - p. 814 117. Chapter 109: Units of Measure in Spectroscopy, Part 3: What Does It All Mean - p. 821 118. Chapter 110: Units of Measure in Spectroscopy, Part 4: Summary of Our Findings - p. 828 119. Chapter 111: Units of Measure in Spectroscopy, Part 5: The “Mythbusters” and Spectral Reconstruction - p. 838 120. Section 19: The Best Calibration Model - p. 847 121. Chapter 112: Choosing the Best Regression Model - p. 847 122. Chapter 113: Optimizing the Regression Model: The Challenge of Intercept/Bias and Slope “Correction” - p. 861 123. Section 20: Statistics - p. 873 124. Chapter 114: Statistics, Part 1: First Foundation - p. 873 125. Chapter 115: Statistics, Part 2: Second Foundation - p. 882 126. Chapter 116: Statistics, Part 3: Third Foundation - p. 890 127. Chapter 117: How to Select the Appropriate Degrees of Freedom for Multivariate Calibration - p. 895 128. Chapter 118: Bias and Slope Correction - p. 901 129. Section 21: Outliers - p. 909 130. Chapter 119: Outliers—Part 1: What Are Outliers? - p. 909 131. Chapter 120: Outliers—Part 2: Pitfalls in Detecting Outliers - p. 917 132. Chapter 121: Outliers—Part 3: Dealing With Outliers - p. 929 133. Section 22: Spectral Transfer: Making Instruments Agree - p. 936 134. Chapter 122: Calibration Transfer Chemometrics, Part 1: Review of the Subject - p. 936 135. Chapter 123: Calibration Transfer Chemometrics, Part 2: Review of the Subject - p. 948 136. Section 23: Applying Standard Reference Materials - p. 956 137. Chapter 124: Using Reference Materials, Part 1: Standards for Aligning the x-Axis - p. 956 138. Chapter 125: Using Reference Materials, Part 2: Aligning the y-Axis - p. 980 139. Section 24: More About CLS - p. 1000 140. Chapter 126: More About CLS, Part 1: Expanding the Concept - p. 1000 141. Chapter 127: More About CLS, Part 2: Spectral Results and CLS (Not Requiring Constituent Values) - p. 1018 142. Chapter 128: More About CLS, Part 3: Expanding the Analysis to Include Concentration Information (PCR and PLS) - p. 1027 143. Index - p. 1041
