Advanced Chemometrics without Equations
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Eigenvector Research, Inc. is pleased to offer Acvanced Chemometrics without Equations (or Hardly Any) at the Federation of Analytical Chemistry and Spectroscopy Societies, FACSS 2010. More information about the course can be found below.
- Target Audience
- Course Description
- About the Instructors
- Course Fees, Registration and Deadlines
- Course Outline
Target Audience
Advanced Chemometrics Without Equations (or Hardly Any) is designed for those who wish to explore the problem solving power of chemometric tools, but are discouraged by the high level of mathematics found in many software manuals and texts. Course emphasis is on proper application and interpretation of chemometric methods as applied to real-life problems. The objective is to teach in the simplest way possible so that participants will be better chemometrics practitioners and managers.
Course Description
Advanced Chemometrics without Equations (ACWE) takes up where our popular Chemometrics without Equations course leaves off. It is assumed that participants will have a working knowledge of Principal Components Analysis (PCA) and regression with Partial Least Squares (PLS). ACWE concentrates on improving chemometric models via 1) advanced preprocessing methods and 2) variable selection.
The critical difference between inadequate and successful chemometric models is often data preprocessing, i.e. what is done to the data before using PCA, PLS etc. The goal of preprocessing is to remove variation not related to the problem of interest so that the variation of interest is more evident and can be more easily modeled. The variables selected, e.g. spectral regions, can also greatly affect the success of the application. ACWE focuses on advanced preprocessing methods, including Extended Multiplicative Scatter Correction (EMSC) and Generalized Least Squares (GLS), for improving models. Variable selection techniques, such as interval PLS (iPLS) are also considered. The effect of preprocessing and variable selection on robustness of the final models is also considered.
At FACSS 2010, students will work problems using MATLAB and PLS_Toolbox on computers provided (maximum of two students per computer).
About the Instructors
ACWE will be lead by Eigenvector co-founder Neal B. Gallagher. Dr. Gallagher holds BS degrees in chemical engineering and engineering physics (University of Colorado) and a doctorate in chemical engineering (University of Arizona). He has experience in a wide variety of applications spanning chemical process monitoring, modeling and analytical instrument development. He has extensive teaching experience, having presented over 50 chemometrics courses. Dr. Gallagher will be assisted by one or more of the Eigenvector consulting staff.
Course Fees, Registrations and Deadlines
Course fees, registrations and deadlines are determined by the individual conference organizations. Please see registration information for FACSS 2010 or Pittcon 2011.
Course Outline
1. Introduction
1.1 Brief review of PCA
1.2 Brief review of PLS regression
2 Advanced Preprocessing
2.1 what are the goals of preprocessing?
2.2 mean- and median-centering, autoscaling
2.3 normalization and standard normal variate
2.4 Savitsky-Golay and filtering
2.5 generalized least squares weighting (GLS)
2.6 multiplicative scatter correction (MSC)
2.7 extended multiplicative scatter correction (EMSC)
3. Variable selection
3.1 why do variable selection?
3.2 knowledge based selection
3.3 model based, e.g. on loadings
3.4 interval PLS (iPLS)
4. Summary
