Chemometric Techniques for Quantitative Analysis
This excellent tutorial shows how to produce and use quantitative analytical calibrations in a laboratory or production environment, estimate the time and resources required to develop analytical calibration and employ the quantitative software provided with a wide range of instruments and commercial software packages.
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Written in a step-by-step, conversational style it describes and illustrates the Classical Least Square (CLS), Inverse Least Square (ILS), Principlal Component Regression (PCR) and Partial Least Square (PLS) techniques. It discusses the selection of calibration standards and introduces the fundamentals of factor spaces used in qualitative and discriminant analysis. It details the initial and continuing validation of calibrations and analyzers and explains the similarities, differences, pitfalls and tradeoffs among different chemometic techniques. It outlines the necessary steps for the creation and succesful long-term deployment of analytical calibrations. It demonstrates how chemometrics techniques can improve calibrations and produce better analytical results......and more.
This serves as an outstanding quide for analytical, environmental, pharmaceutical, and industrial and process chemists; geochemists; biologists and biochemists; spectroscopists and chromatographers; statisticians; food, forensic and materials scientists; toxicologists; quality control mangers; technicians and software engineers; and as a valuable supplemental text for undergraduate and graduate students in chemometics and analytical chemistry courses.
- Basic Approach
- Creating Some Data
- Classical Least-Squares
- Inverse Least-Squares
- Factor Spaces
- Principal Component Regression
- PCR in Action
- Partial Least-Squares
- PLS in Action
- The Beginning
- Appendix A: Matrices and Matrix Operations
- Appendix B: Errors: Some Definitions of Terminology
- Appendix C: Centering and Scaling
- Appendix D: F-Tests for Reduced Eigenvalues
- Appendix E: Leverage and Influence
Richard Kramer is President of Applied Chemometrics, Inc., a chemometrics software, training and consulting company. He is the author of the widely used Chemometrics Toolbox software for use with MATLAB and has over 20 years' experience working with analytical instrumentation and computer-based data analysis. His experience with mid- and near-infrared spectroscopy spans a vast range of industrial and process monitoring and control applications.
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