CHEMOMETRICS AND DATA HANDLING IN SCIENCE AND TECHNOLOGY
ISBN: 978-1-83926-796-3
Year: 2022
Binding: HB
Price: US $ 290.00
About Book
Chemometrics is a term for describing analytical methods used for processing large number of data for better understanding. The most troubling issue as a researcher of any field of science is to identify the correct set of data. In addition, one must satisfy the most important questions of, what, why, when and how. It is important, because, a reviewer will raise questions over selection of parameters and what procedure was used to identify parameters of significance. To resolve these issues, Chemometrics are used. It is a mathematical and statistical method used for better understanding and utilization of data in all science fields. It helps in optimization, statistical analysis and presentation of refined data. In very simple terms, chemometrics analysis tells us about the significant data set out of thousands of data sets. It involves statistical analysis, economic analysis, and material and property analysis to identify the correct set of significant data set. In this book, several methods and their applications are discussed with respect to chemometrics. It explores chemometrics in pharmaceutics, analytical separations data, biomedical research, drug quality control, voltammetric analysis, carbohydrate analysis, small molecule analysis and anticancer properties. It gives an overview of different chemometric tools and then examples from different areas of chemistry, chemical engineering and pharmacy are presented. The various subfields of this discipline along with technological progress that have future implications are glanced in it. For someone with an interest and eye for detail, this book covers the most significant topics in the field of chemometrics.
Preface............................................................................................................ v
Chapter 1 Chemometrics-Based TLC and GC-MS for Small Molecule
Analysis: A Practical Guide.....................................................................1
Abstract...................................................................................................1
1. Introduction............................................................................................1
2. TLC analysis of small molecules.......................................................3
3. GC-MS analysis of small molecules..................................................7
4. Chemometrics-based chromatographic da-ta analysis................12
5. Conclusions..........................................................................................17
Conflict of interest..............................................................................18
Chapter 2 Carbohydrate Analysis by NIRS - Chemometrics............................23
Abstract.................................................................................................23
1. Introduction..........................................................................................23
2. NIR spectra: characteristic bands of oligosaccharide and
polysaccharide.....................................................................................24
3. Multivariate data analysis by NIRS................................................26
4. Applications of carbohydrates analysis by NIRS.........................29
5. Conclusions..........................................................................................33
Chapter 3 Applications of Chemometrics‐Assisted Voltammetric Analysis.42
Abstract.................................................................................................42
1. Introduction..........................................................................................43
2. Applications of first-order multivariate calibration.....................57
3. Applications of secon-and third-order multivariate
calibrations...........................................................................................58
4. Conclusions..........................................................................................69
Acknowledgements.............................................................................70
Chapter 4 Chemometrics: Theory and Application ............................................78
1. Introduction..........................................................................................78
2. Pattern recognition..............................................................................79
3. Chemometrics in medicinal chemistry ........................................82
4. Design of experiments ....................................................................87
5. Conclusion of chapter .....................................................................89
Chapter 5 PCA: The Basic Building Block of Chemometrics...........................91
1. Introduction..........................................................................................91
2. General considerations and historical introduction.....................92
3. PCA: Description, use and interpretation of the outputs..........93
4. Practical examples.............................................................................104
5. PARAFAC for parallel factor analysis, a generalization of PCA
to 3-way data ...................................................................................114
Appendix ...........................................................................................130
Acknowledgments ...........................................................................135
Chapter 6 New Approachs in Drug Quality Control: Matrices and
Chemometrics...........................................................................................144
1. Quality control..................................................................................144
2. Drug quality control.........................................................................144
3. New approaches in drug quality control....................................146
4. Chemometrics....................................................................................154
Chapter 7 Chemometrics of Cells and Tissues Using IR Spectroscopy –
Relevance in Biomedical Research.....................................................157
1. Introduction........................................................................................157
2. Brief historical perspective of FTIR spectroscopy in biomedical
research ..............................................................................................160
3. Different types of FTIR spectroscopy and their suitability to
different fields of biomedical research ........................................162
4. FTIR instrumentation and their applications in biomedicine..163
5. Protocols for sample preparation .................................................165
6. Spectra acquisition and data processing ....................................170
7. Advances in data analysis .............................................................171
8. Recent trends and future perspectives ........................................176
9. Discussion .........................................................................................179
10. Conclusion ........................................................................................180
Chapter 8 Application of Chemometrics to the Interpretation of Analytical
Separations Data ....................................................................................190
1. Introduction........................................................................................190
2. Challenges with chromatographic data........................................193
3. Pre-processing steps for chromatographic data ........................197
4. Applications and examples ...........................................................208
5. Conclusions .......................................................................................211
Chapter 9 Chemometric Study on Molecules with Anticancer Properties..219
1. Introduction........................................................................................219
2. Methodology......................................................................................221
3. Conclusion..........................................................................................235
Chapter 10 Chemometrics (PCA) in Pharmaceutics: Tablet Development,
Manufacturing and Quality Assurance.............................................239
1. Introduction........................................................................................239
2. Definitions and background information.....................................241
3. PCA in exploring new molecular entities...................................245
4. PCA in formulation development and processing....................245
5. PCA in quality assurance of tablets..............................................250
6. Monitoring and sensors...................................................................251
7. Future of tablet manufacture developme-nt...............................253
8. Conclusion ........................................................................................253
Citation......................................................................................................259
Index...........................................................................................................261
