Chemometrics in Spectroscopy

1st Edition

Authors: Howard Mark Jerome Workman
Hardcover ISBN: 9780123740243
eBook ISBN: 9780080548388
Imprint: Academic Press
Published Date: 2nd August 2007
Page Count: 558
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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.

Key Features

  • 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


For graduate students and above and for the practicing analyst or theoretician. Chemometricians, bioinformaticians, econometricians, psychometricians, statisticians, scientists, spectroscopists, analysts, clinicians, researchers, computer scientists, information specialists, and students in the natural sciences will all find the short descriptive chapters both helpful and full of valuable insight for mathematical and philosophical methods and approaches common to all these fields.

Table of Contents

  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


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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, New York, U.S.A.

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, U.S.A.