Bruce Kowalski is recognized by the scientific community as the founder of the field of chemometrics. This Symposium Series text is a follow up to the Symposium Series Volume 52 (Chemometrics: Theory and Application), edited by Bruce Kowalski. All major areas in the field are well represented in this book: pattern recognition, library searching, multivariate calibration, multivariate curve resolution, variable selection, data fusion, calibration transfer, environmental chemometrics, forensics, and biological and mixture analysis. Many chapters have a link to previous work done by Bruce and will serve as a retrospective to the career of Bruce Kowalski, who believed that a rational approach was needed to improve both the quality of measurements and to extract information from them.
This text will be of interest to individuals who are interested in modeling data. Interest in modeling data continues to grow with the emergence of new areas such as computational statistics, business intelligence, big data, and analytics. In chemistry, modeling of data has taken a different path as it has become integrated into the field of analytical chemistry. Because chemometrics is not well understood by chemists, this text should prove beneficial and be of great interest to researchers who need to take advantage of techniques such as principal component analysis, partial least squares, linear discriminant analysis and outlier analysis in their work. This text also highlights changes that have occurred in the field since its origins in the mid-1970's and will serve as a report on the current state of the art of the field of chemometrics.
1. Chemometrics and Bruce: Some Fond Memories 2. Kowalski's Vision on Strength through Diversity: One Researcher's Story 3. The Errors of My Ways: Maximum Likelihood PCA Seventeen Years after Bruce 4. Inferring Dioxin Sources in Sediments from a Coastal Harbor Using Multivariate Analysis 5. Multivariate Curve Resolution: A Different Way To Examine Chemical Data 6. Applying Multivariate Curve Resolution to Source Apportionment of the Atmospheric Aerosol 7. Hierarchical Classification Modeling of Watershed Data by Chemical Signatures 8. Improving Investigative Lead Information in the Forensic Examination of Automotive Paints 9. Net Analyte Signal (NAS) for Selection of Multivariate Calibration Models and Development of NAS Sample Wise Target Calibration Model Attributes 10. Adaptive Regression via Subspace Elimination 11. The Essential Aspects of Multivariate Calibration Transfer 12. Approaching the Chemometric Modeling of Realistically Diverse Biochemical Data 13. Fusing Spectral Data To Improve Protein Secondary Structure Analysis: Data Fusion 14. Chemometric Modeling of Environmental Impacts on the Chemical Composition and Growth Dynamics of Microalgae Cultures
Barry K. Lavine received his PhD from Pennsylvania State University in 1986. In the same year, Lavine became a faculty member in the Chemistry Department at Clarkson University where he taught and performed research in analytical chemistry and chemometrics for 18 years. In 2004, Lavine moved to Oklahoma State University (OSU) where he continues to be active in both teaching and research. Lavine's publications include some 150 publications, chapters, and review articles as well as three books. Steven D. Brown (PhD, University of Washington) began research as an inorganic chemist, earning an MS for work in fluorine chemistry. When he enrolled in the PhD program at the University of Washington, he took up the new field of chemometrics and earned a PhD from Bruce Kowalski in 1978. He has served as Assistant Professor at UC Berkeley, as Associate Professor at Washington State University, and is now Willis F. Harrington Professor at the University of Delaware, where he teaches analytical chemistry and multivariate statistical methods in chemistry. Dr. Brown's publications include some 200 publications, chapters and reports, as well as two books, including the four-volume treatise