Chemometrics
Data Treatment and Applications
- 1st Edition - June 26, 2024
- Imprint: Elsevier
- Editors: Fabiano André Narciso Fernandes, Sueli Rodrigues, Elenilson Godoy Alves Filho
- Language: English
- Paperback ISBN:9 7 8 - 0 - 4 4 3 - 2 1 4 9 3 - 6
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 2 1 5 0 3 - 2
Chemometrics: Data Treatment and Applications demonstrates best practices for treating real-world analytical instrument data and how to apply chemometrics to this data. Rather th… Read more
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Request a sales quoteChemometrics: 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.
- Presents topical and important chapters for the most-used analytical instruments
- Focuses on practical issues in the implementation of chemometrics
- Examines advances in the application of chemometrics in several fields
- Includes frank perspectives on what works well for the data of a certain analytical instrument given the multiple choices of mathematical models and protocols that can be applied
- Covered protocols are heavily illustrated with case studies showing their potential use and the advances in chemometrics
Analytic chemists as practitioners in analytical laboratories and other industries, academics and graduate, masters and postdoc students chiefly working in analytical chemistry who want to improve the practical aspects of their research activities, those working in industrial sectors including chemical engineering, pharmaceutics, biotechnology, mechanical industry, food engineering and chemistry, and materials science
- Cover image
- Title page
- Table of Contents
- Copyright
- Dedication
- List of contributors
- About the editors
- Section 1: Fundamentals
- Chapter 1. Introduction
- Abstract
- Chapter Outline
- 1.1 Introduction
- 1.2 Chemometrics
- 1.3 Book outline
- Chapter 2. Relevant topics in the interpretation of chemometric data
- Abstract
- Chapter Outline
- 2.1 Initial data inspection and processing
- 2.2 Descriptive statistics and hypothesis tests
- 2.3 Data transformation
- 2.4 Data preprocessing
- 2.5 Correlation and covariance
- 2.6 Principal component analysis
- 2.7 Hierarchical cluster analysis
- 2.8 Applications of principal component analysis and hierarchical cluster analysis
- References
- Chapter 3. Experimental design for chemometrics: best practices
- Abstract
- Chapter Outline
- 3.1 Introduction
- 3.2 Experimental planning
- 3.3 Experimental design
- 3.4 Types of experimental designs
- 3.5 Interpretation
- 3.6 Concluding remarks
- References
- Chapter 4. Hyperspectral imaging combined with chemometrics
- Abstract
- Chapter Outline
- 4.1 Introduction
- 4.2 Principles
- 4.3 Features
- 4.4 Concluding remarks
- Glossary
- Useful links and resources
- Tools for hyperspectral imaging analysis
- Tools for image analysis
- References
- Section 2: Chemical analysis approaches
- Chapter 5. Hyperspectral imaging applications
- Abstract
- Chapter Outline
- 5.1 Introduction
- 5.2 Spectral imaging: an overview
- 5.3 Agricultural and food applications
- 5.4 Low-cost spectral platforms for the food industry
- 5.5 Low-cost point-scanning hyperspectral imaging
- 5.6 Hyperspectral camera configuration: snapshot mode
- 5.7 Concluding remarks
- References
- Chapter 6. Near infrared (NIR) and fourier transform infrared (FTIR) spectroscopy combined with chemometrics for agrifood products analysis
- Abstract
- Chapter Outline
- 6.1 Introduction
- 6.2 Vibrational spectroscopy techniques
- 6.3 Chemometric analysis
- 6.4 Spectroscopy techniques application in agrifood products
- 6.5 Concluding remarks
- References
- Chapter 7. NMR combined with chemometrics
- Abstract
- Chapter Outline
- Abbreviations
- 7.1 Introduction
- 7.2 Methodology of chemometric analysis of NMR spectroscopic data
- 7.3 Data preprocessing of nuclear magnetic resonance data
- 7.4 Applications in food products
- 7.5 Applications in pharmaceuticals
- 7.6 Metabolic profiles
- 7.7 Concluding remarks and future perspectives
- References
- Chapter 8. Olfactometry combined with chemometrics
- Abstract
- Chapter Outline
- 8.1 Introduction
- 8.2 Instrumental analysis
- 8.3 Chemometrics
- 8.4 Applications
- 8.5 Concluding remarks and future perspectives
- References
- Chapter 9. Raman spectroscopy combined with chemometrics
- Abstract
- Chapter Outline
- 9.1 Introduction
- 9.2 Experimentation
- 9.3 Data pretreatment
- 9.4 Chemometric application
- 9.5 Concluding remarks
- References
- Chapter 10. Sensors and chemometrics
- Abstract
- Chapter Outline
- 10.1 Chemometrics theory
- 10.2 Statistics fundamentals
- 10.3 Comparison of experimental data
- 10.4 Design of experiments
- 10.5 Principal component analysis
- 10.6 Chemometrics applications in sensor technology
- 10.7 Gas sensors
- 10.8 Sensor array
- 10.9 Challenges
- 10.10 Concluding remarks
- References
- Section 3: Applications
- Chapter 11. Food adulteration
- Abstract
- Chapter Outline
- 11.1 Introduction
- 11.2 Food adulteration and fraud
- 11.3 Instrumental analysis and data analytics
- 11.4 Analytical and instrumental approaches
- 11.5 Foods and food adulteration
- 11.6 Technical challenges and opportunities
- 11.7 Concluding remarks
- References
- Chapter 12. Forensics
- Abstract
- Chapter Outline
- 12.1 Introduction
- 12.2 Forensic physical sciences
- 12.3 Forensic chemical analysis
- 12.4 Forensic biological analysis
- 12.5 Concluding remarks
- References
- Chapter 13. Chemical tools and chemometrics to uncover geographical indication
- Abstract
- Chapter Outline
- 13.1 Introduction
- 13.2 Analytical instruments used to collect chemical data for subsequent chemometric analysis
- 13.3 Chemometric techniques used in geographical indication research
- 13.4 Concluding remarks
- References
- Chapter 14. Heavy metals
- Abstract
- Chapter Outline
- 14.1 Introduction
- 14.2 Indicators and bioindicators for monitoring heavy metals
- 14.3 Optical techniques for monitoring heavy metals
- 14.4 Biosensors
- 14.5 Application
- 14.6 Concluding remarks
- References
- Chapter 15. Metabolite identification
- Abstract
- Chapter Outline
- 15.1 Introduction
- 15.2 Experimental
- 15.3 Results and discussion
- 15.4 Concluding remarks
- References
- Chapter 16. Chemometrics on pharmaceuticals
- Abstract
- Chapter Outline
- 16.1 Introduction
- 16.2 Quantitative analysis of active pharmaceutical ingredients and formulated products
- 16.3 Chemometrics into quality by design framework
- 16.4 Adulterations and counterfeits
- 16.5 Concluding remarks
- References
- Chapter 17. Water pollution and contaminants
- Abstract
- Chapter Outline
- 17.1 Introduction
- 17.2 Types of contaminants
- 17.3 Chemometrics protocols
- 17.4 Applications
- 17.5 Concluding remarks
- References
- Chapter 18. Clinical diagnostics coupled to chemometrics
- Abstract
- Chapter Outline
- 18.1 Introduction
- 18.2 Biofluid samples
- 18.3 Tissue samples
- 18.4 Chemometrics
- 18.5 Biomarkers
- 18.6 Perspectives and concluding remarks
- Acknowledgments
- References
- Chapter 19. Principal component analysis, a more intuitive viewpoint
- Abstract
- Chapter Outline
- 19.1 Introduction
- 19.2 Principal component analysis
- 19.3 Concluding remarks
- Index
- Edition: 1
- Published: June 26, 2024
- Imprint: Elsevier
- No. of pages: 562
- Language: English
- Paperback ISBN: 9780443214936
- eBook ISBN: 9780443215032
FF
Fabiano André Narciso Fernandes
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.
Affiliations and expertise
Professor, Department of Chemical Engineering, Federal University of Ceará (UFC), BrazilSR
Sueli Rodrigues
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).
Affiliations and expertise
Professor, Department of Food Engineering, Federal University of Ceará (UFC), BrazilEF
Elenilson Godoy Alves Filho
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.
Affiliations and expertise
Professor, Department of Food Engineering, in UFC-Fortaleza, BrazilRead Chemometrics on ScienceDirect