Chemometrics in Spectroscopy

  • ID: 1758185
  • Book
  • 558 Pages
  • Elsevier Science and Technology
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Chemometrics in Spectroscopy builds upon the statistical information covered in other books written by these leading authors in the field by providing a broader range of mathematics and progressing into the fundamentals of multivariate and experimental data analysis. Subjects covered in this work include: matrix algebra, analytic geometry, experimental design, calibration regression, linearity, design of collaborative laboratory studies, comparing analytical methods, noise analysis, use of derivatives, analytical accuracy, analysis of variance, and much more are all part of this chemometrics compendium. Developed in the form of a tutorial offering a basic hands-on approach to chemometric and statistical analysis for analytical scientists, experimentalists, and spectroscopists. Without using complicated mathematics, Chemometrics in Spectroscopy demonstrates the basic principles underlying the use of common experimental, chemometric, and statistical tools. Emphasis has been given to problem-solving applications and the proper use and interpretation of data used for scientific research.

- Offers basic hands-on approach to chemometric and statistical analysis for analytical scientists, experimentalists, and spectroscopists- Useful for analysts in their daily problem solving, as well as detailed insights into subjects often considered difficult to thoroughly grasp by non-specialists- Provides mathematical proofs and derivations for the student or rigorously-minded specialist

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1. A New Beginning
2. Elementary Matrix Algebra, Part 1
3. Elementary Matrix Algebra, Part 2
4. Matrix Algebra and Multiple Linear Regression, Part 1
5. Matrix Algebra and Multiple Linear Regression, Part 2
6. Matrix Algebra and Multiple Linear Regression, Part 3
7. Matrix Algebra and Multiple Linear Regression: Conclusion
8. Experimental Designs
Part 1
9. Experimental Designs
Part 2
10. Experimental Designs
Part 3
11. Analytic Geometry, Part I
12. Analytic Geometry, Part II
13. Analytic Geometry, Part III
14. Analytic Geometry, Part IV
15. Experimental Designs Part IV
Varying Parameters to Expand the Design
16. Experimental Designs Part V
One-at-a-time Designs
17. Experimental Designs Part VI
Sequential Designs
18. Experimental Designs Part VII, The Power of a Test
19. Experimental Designs Part VIII, The Power of a Test (Continued)
20. Experimental Designs Part IX
Sequential Designs Concluded
21. Calculating the Solution for Regression Techniques
Part I: Multivariate Regression Made Simple
22. Calculating the Solution for Regression Techniques
Part II: Principal Component(s) Regression Made Simple
23. Calculating the Solution for Regression Techniques
Part III: Partial Least Squares Regression Made Simple
24. Looking Ahead and Behind
25. A Simple Question
26. Calculating the Solution for Regression Techniques
Part IV: Singular Value Decomposition
27. Linearity in Calibration
28. Challenges: Unsolved Problems in Chemometrics
29. Linearity in Calibration
Act II Scene I
30. Linearity in Calibration
Act II Scene II
31. Linearity in Calibration
Act II Scene III
32. Linearity in Calibration
Act II Scene IV
33. Linearity in Calibration
Act II Scene V
34. A Blueprint for Collaborative Laboratory Studies
35. Using ANOVA for Collaborative Laboratory Studies, Part Two
36. Testing for Systematic Error in Collaborative Laboratory Studies, Part Three
37. Ranking Test for Collaborative Studies, Part Four
38. Efficient Comparison of Two Methods for Collaborative Laboratory Studies
39. More About Collaborative Laboratory Studies, a Brief Recap and Additional Resources, Part Five
40. Is Noise Brought by the Stork?: Analysis of Noise, Part 1
41. Analysis of Noise, Part 2
42. Analysis of Noise, Part 3
43. Analysis of Noise, Part 4
44. Analysis of Noise, Part 5
45. Analysis of Noise, Part 6
46. Analysis of Noise, Part 7
47. Analysis of Noise, Part 8
48. Analysis of Noise, Part 9
49. Analysis of Noise, Part 10
50. Analysis of Noise, Part 11
51. Analysis of Noise, Part 12
52. Analysis of Noise, Part 13
53. Analysis of Noise, Part 14
54. Derivatives in Spectroscopy, Part 1: The Behaviour of Derivatives
55. Derivatives in Spectroscopy, Part 2: The True Derivative
56. Derivatives in Spectroscopy, Part 3: Computing the Derivative
57. Derivatives in Spectroscopy, Part 4: Calibrating with Derivatives
58. Comparison of Goodness of Fit Statistics, Part I
59. Comparison of Goodness of Fit Statistics, Part II
60. Comparison of Goodness of Fit Statistics, Part III
61. Comparison of Goodness of Fit Statistics, Part IV
62. Derivatives in Spectroscopy
Update
63. Linearity in Calibration, Act III, Scene I: The Importance of Non-Linearity
64. Linearity in Calibration, Act III, Scene II: The Durbin-Watson Statistic
65. Linearity in Calibration, Act III, Scene III: Other Tests for Non-Linearity
66. Linearity in Calibration, Act III Scene IV: How To Test For non-Linearity
67. Linearity in Calibration, Act III Scene V: Quantifying Non-linearity
68. Linearity in Calibration, Act III Scene VI: Quantifying Non-linearity, Part II, and a News Flash
69. Connecting Chemometrics to Statistics
Part 1, the Chemometrics Side
70. Connecting Chemometrics to Statistics
Part 2, the Statistics Side
71. Limitations in Analytical Accuracy
Part 1
72. Limitations in Analytical Accuracy
Part 2
73. Limitations in Analytical Accuracy
Part 3
74. The Statistics of Spectral Searches
75. The Chemometrics of Imaging Spectroscopy
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Mark, Howard
Howard Mark is President of Mark Electronics, Suffern, New York. He was previously affiliated as a Senior Scientist at Technicon Instrument Corp. in Tarrytown, 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.
Workman, Jerome
Jerome (Jerry) J. Workman, Jr. is Executive Vice President of Research & Engineering for Unity Scientific and Process Sensors Corporation; Certified Core Adjunct Professor at National University, CA; and Principal at Biotechnology Business Associates. He was formerly Vice President of Technology Research for Masimo Corporation; Director of Research, Technology & Applications Development for Molecular Spectroscopy & Microanalysis for ThermoFisher Scientific; Chief Technical Officer and Vice President of Research & Engineering at Argose Inc.; Senior Research Fellow at Kimberly-Clark Analytical Science & Technology; and Principal Scientist at Perkin-Elmer.

Dr. Workman has played a major role in defining and developing over 20 scientific instrument advancements with novel software improvements for successful commercial use for start-ups to major corporations. He has more than 55 U.S. and international patent applications (since 1998); 20 U.S. and international patents issued, and multiple trade secrets. He has a total of 475 technical publications; and 18 reference books on a broad range of spectroscopy, chemometrics, and data processing techniques. He has received awards from the Eastern Analytical Symposium, ASTM International, Coblentz Society; as well as multiple fellowships, technical, and government appointments. He has taught annual courses in NIR spectroscopy, chemometrics, and statistics for the Association of Official Analytical Chemists, the American Chemical Society, the Instrument Society of America, and the Federation of Analytical Chemists and Spectroscopy Societies, and at several universities and corporations.

He holds a BA degree cum laude in natural sciences, and an MA in biological sciences from Saint Mary's University of Minnesota, and a PhD degree with high commendation in biological chemistry from Columbia Pacific University. He is a graduate of the Columbia Senior Executive Program and also holds Columbia Business School Certificates in Executive Development (CIED) and in Business Excellence (CIBE). He also holds a Certificate in Strategy and Innovation from the M.I.T. Sloan School. He is listed in Who's Who in the World, Who's Who in America, and Who's Who in Science and Engineering.
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