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.
SECTION 1 FUNDAMENTALS
1 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
Fabiano André Narciso Fernandes is currently a Professor of Chemical Engineering at the Federal University of Ceará, Brazil, where he teaches and undertakes research on process and product development. He received his degree in chemical engineering from the Federal University of São Carlos in São Paulo, Brazil. He received his PhD in chemical engineering in 2002 from the State University of Campinas, in São Paulo, Brazil. Dr. Fernandes has published more than 100 papers in scientific journals. Sueli Rodrigues is a Professor at the Department of Food Science and Technology, Universidade Federal do Ceará, Brazil. She graduated in Chemical Engineering from Universidade Estadual de Campinas (1998), completing a Master's in Chemical Engineering from Universidade Estadual de Campinas in 2000 and a PhD inChemical Engineering from Universidade Estadual de Campinas (2003). Elenilson Godoy Alves Filho is currently Professor at the Food Engineering Department in UFC-Fortaleza, Brazil. He developed his undergraduate research in GC-MS and analytical chemistry at the Federal University of Goiás (UFG), Brazil, where he was an organic chemistry monitor. His master's degree was carried out in UFG applied to quantification and chemometric by NMR. He developed his PhD research in UFSCar applied to qNMR, chemometrics, as well as a PhD at University of Toronto applied to HPLC-(UV/MS)-SPE-ASS-NMR and CMP-NMR probe analyses. He developed his Postdoc in food research by qNMR, GC-MS, and LC-MS, all coupled to chemometrics.
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