Chemometric Techniques for Quantitative Analysis


Course Description
This course is designed to get the student quickly "up to speed" with the Multiple Linear Regressions and Factor-Based techniques used to produce quantitative calibrations from instrumental and other data: Classical Least-Squares (CLS), Inverse Least-Squares (ILS), Principle Component Regression (PCR) and Partial Least-Squares in latent variables (PLS). It also covers the basic concepts of Principal Component Analysis which are used for qualitative analysis. The emphasis will be on using actual and synthetic data to gain a practical understanding of the different techniques and their proper application.

Target Audience
This course is intended for chemists, spectroscopists, chromatographers, biologists, programmers, technicians, mathematicians, statisticians, managers, engineers, and anyone responsible for developing analytical calibrations using laboratory or on-line instrumentation, managing the development or use of such calibrations and instrumentation, or designing or choosing software for the instrumentation. This introductory course requires no prior exposure to the material. Students who have explored the topics but are not yet comfortable using them will also find this course beneficial. The data-centric approach to the topics does not require any special mathematical background, but a familiarity with matrix multiplication would be helpful.

Course Topics
· ILS, CLS, PCR, PLS
· The steps necessary for the creation and successful deployment of calibrations
· The similarity and differences among the techniques, the pitfalls and tradeoffs, and how to intelligently use them to improve calibrations and produce better analytical results
· The strengths and weaknesses of each technique
· How to select calibration standards and assess the reliability of calibrations
· Which software capabilities and features are important for the student's applications
· Properly use the quantitative software provided with an instrument or commercial package
· Read critically and understand the current literature
· Further explore the topics using the course notes and comprehensive bibliography

Course Instructor's Biography
Richard Kramer is President of Applied Chemometrics, Inc., a comprehensive supplier of chemometrics consulting, software, training, and support. He is the author of the Chemometrics Toolbox software for use with MATLAB™ and has more than 20 years of experience with analytical instrumentation and computer-based data analysis. Mr. Kramer has been instructing in the practical applications of chemometrics for over 15 years