Practical three-way calibration

OLIVIERI, A.C.; ESCANDAR, G.M.

Elsevier

Lugar: Amsterdam; Año: 2014 p. 315

978-0-12-410408-2

This book is about chemometrics. In general terms, chemometrics has the purpose of extracting information from chemical systems by a suitable combination of mathematics, statistics and computer science. It is usually applied to solve chemical problems which can be primarily classified as either descriptive or predictive. In descriptive applications, properties of chemical systems are modeled with the aim of learning underlying relationships and structure, in most cases with a classification scheme in mind, i.e., discriminating objects as belonging to a given class. In predictive applications, on the otherhand, the emphasis is on modeling the properties of chemical systems, with the purpose of predicting them in new, unknown specimens. Analytical calibration belongs to this latter type of problems, where the property of interest is typically the concentration of one or more selected analytes in a sample. This book is also about multi-way calibration, and specifically about three-way calibration, which is by far the most pursued sub-division of the latter. It is a relatively new and rapidly growing scientific field, and integrates knowledge from analytical chemistry and chemometrics. An important part of this knowledge is experimental, since the well-known and classical concepts of analytical calibration are preserved in multi-way calibration, yet a bonus is added by combining these heavily experimental activities with modeling, regression and statistics, in order to maximize the extraction of information from the raw data and to improve the quality and figures of merit of the analyte predictions.Based on lectures and courses for graduate chemistry students that we have given in the past years, it was becoming apparent that literature material focusing on practical aspects of multi-way calibration rather than on basic chemometrics was required. This book is intended primarily to analytical chemists, and tries to provide a link between the experimental analytical tradition, which is mainly based on classical calibration procedures for single chemical components, and the seemingly more complex calibration scenarios which are today possible thanks to the power of modern instrumentation.Multi-way calibration without formulas is most probably a myth. We have made the effort of leaving a minimum amount of equations, and tried to explain the concepts with words rather than with algebraic expressions. It is likely that some readers will complain that there is still too much math, others may think differently. Overall, we have tried to honor the book title, so the message is basically directed toward chemists who want to appreciate the potentiality of the methods to be described along the book, rather than on chemists trying to deeply understand advanced chemometric concepts. The latter readers will surely find answers to their hopes in other specialized books. As we are primarily analytical chemists who have learned some chemometrics, we hope the language is understandable for our analytical chemistry colleagues.