Chemometrics: Data Treatment and Applications demonstrates best practices for treating real-world analytical instrument data and how to apply chemometrics to this data. Rather than focusing on the mathematical theory involved in chemometrics, the book is meant for the industrial chemist, academics, and advanced students that want to use chemometrics in practice. Case studies on several applications are presented. Unlike existing literature, this book focuses on best practices, practical realities, and challenges when treating data, rather than on the mathematical theory. It also provides basic information on chemometrics and the best practices used to treat data from different analytical instruments. The book is written primarily for analytic chemists as practitioners in analytical laboratories and other industries. It will also be useful to academics and graduate, masters and postdoc students chiefly working in analytical chemistry who want to improve the practical aspects of their research activities.
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Table of Contents
SECTION 1 FUNDAMENTALS1 Introduction
2 Relevant topics in the interpretation of chemometric data
3 Experimental design for chemometrics: best practices
4 Hyperspectral imaging combined with chemometrics
SECTION 2 CHEMICAL ANALYSIS APPROACHES
5 Hyperspectral imaging applications
6 Near infrared (NIR) and fourier transform infrared (FTIR) spectroscopy combined with chemometrics for agrifood products analysis
7 NMR combined with chemometrics
8 Olfactometry combined with chemometrics
9 Raman spectroscopy combined with chemometrics
10 Sensors and chemometrics
SECTION 3 APPLICATIONS
11 Food adulteration
12 Forensics
13 Chemical tools and chemometrics to uncover geographical indication
14 Heavy metals
15 Metabolite identification
16 Chemometrics on pharmaceuticals
17 Water pollution and contaminants
18 Clinical diagnostics coupled to chemometric
19 Principal component analysis, a more intuitive viewpoint