
Spectroscopic and Chemometric Techniques for Pharmaceutical Applications
Author(s):
Publication Date:
May 15, 2023
Copyright ©
2023 American Chemical Society
eISBN:
9780841299726
DOI:
10.1021/acsinfocus.7e7007
Subjects:
Read Time:
three to four hours
Collection:
2
Publisher:
American Chemical Society

Spectroscopic and chemometric methods have become routinely applied tools in pharmaceutical industries because they reduce the analysis time and minimize the use of chemicals. The contents of this digital primer are to help newcomers in the field by providing basic content information about various spectroscopic and chemometric tools used in pharmaceutical analysis.
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Detailed Table of Contents
About the Series
Preface
Chapter 1
Principles and Importance of Vibrational Spectroscopy
1.1
Introduction
1.2
The Electromagnetic Radiation and Various Regions of the Spectrum: Fundamentals of Electromagnetic Radiation
1.3
Importance of Vibrational Spectroscopy
1.4
Principles of Specific Spectroscopic Techniques
1.4.1
Infrared Spectroscopy
1.4.2
Raman Spectroscopy
1.4.3
Nuclear Magnetic Resonance (NMR) Spectroscopy
1.4.4
Atomic Emission Spectroscopy (AES)
1.4.5
Ultraviolet–Visible (UV–vis) Spectroscopy
1.5
That’s a Wrap
1.6
Read These Next
Chapter 2
Spectroscopic Sampling Techniques and Instrumental Analysis
2.1
Introduction
2.2
Infrared Spectroscopy
2.2.1
Infrared Sampling Techniques
2.2.1.1
Transmission
2.2.1.2
Reflection
2.3
Raman Sampling Techniques
2.3.1
Surface-Enhanced Raman Spectroscopy (SERS)
2.3.2
Confocal Raman Spectroscopy (CRS)
2.3.3
Resonance Raman Spectroscopy (RRS)
2.3.4
Stimulated Raman Spectroscopy (SRS)
2.3.5
Coherent Anti-Stokes Raman Spectroscopy (CARS)
2.3.6
Tip-Enhanced Raman Spectroscopy (TERS)
2.4.
Ultraviolet–Visible (UV–Vis)
2.4.1
Transmission
2.4.2
Diffuse Reflectance
2.4.3
Absorption
2.5
Nuclear Magnetic Resonance (NMR)
2.5.1
1H NMR
2.5.2
13C NMR
2.6
Fluorescence
2.6.1
Time-Resolved Fluorescence
2.6.2
Fluorescence Resonance Energy Transfer (FRET)
2.6.3
3D Fluorescence Spectroscopy
2.7
Atomic Emission Spectroscopy (AES)
2.7.1
Flame Atomic Emission Spectroscopy (AES)
2.7.2
Plasma Atomic Emission Spectroscopy
2.7.3
Arc and Spark Atomic Emission Spectroscopy
2.8
That’s a Wrap
2.9
Read These Next
Chapter 3
Experimental Design, Data Pretreatment, and Model Calibration
3.1
Introduction
3.2
Calibration
3.2.1
Design of Experiments (DOEs)
3.2.1.1
Full Factorial Designs (FFDs)
3.2.1.2
Central Composite Designs (CCDs) and Box–Behnken Designs (BBDs)
3.2.1.3
Robust Parameter Designs (RPDs)
3.2.1.4
Space Filling Designs
3.2.2
Data Preprocessing
3.2.3
Missing Data
3.3
Development of a Spectroscopic Calibration Model
3.3.1
Sources of Error
3.4
That’s a Wrap
3.5
Read These Next
Chapter 4
Multivariate Analysis Techniques Used in Pharmaceutical Applications: Theories and Processes
4.1
Introduction
4.2
Pattern Recognition Techniques
4.2.1
Factor Analysis
4.2.2
Principal Component Analysis (PCA)
4.2.3
Discriminant Analysis
4.3
Multivariate Regression Techniques
4.3.1
Inverse Least Squares (ILS) or P-Matrix
4.3.2
Classical Least Squares (CLS) or K-Matrix
4.3.3
Partial Least Squares (PLS)
4.3.4
Principal Component Regression (PCR)
4.3.5
Artificial Neural Networks (ANNs)
4.3.6
Multiway Models
4.3.6.1
Parallel Factor Analysis (PARAFAC)
4.3.6.2
N-Way Partial Least Squares (N-PLS)
4.4
Variable Selection Methods
4.4.1
Genetic Algorithm (GA)
4.4.2
Simulated Annealing
4.5
That’s a Wrap
4.6
Read These Next
Chapter 5
Pharmaceutical Applications of Spectroscopic Techniques
5.1
Introduction
5.2
Infrared Spectroscopy
5.3
Raman Spectroscopy
5.4
UV–Vis Spectroscopy
5.5
Nuclear Magnetic Resonance (NMR) Spectroscopy
5.6
That’s a Wrap
5.7
Read These Next
Chapter 6
Perspectives and Future Directions
6.1
Introduction
6.2
Counterfeit Pharmaceutical Products
6.3
Authentication of Herbal Medicines
6.4
Quantification of API Polymorphic Forms in Pharmaceutical Products
6.5
Analysis of the API Distribution and Excipients in Pharmaceutical Products
6.6
That’s a Wrap
6.7
Read These Next
Bibliography
Glossary
Index
Reviewer quotes
A nice introductory overview of the potential of chemometrics for pharmaceutical analysis, which couples a wide overview of the instrumental possibilities and, at the same time, of the possible applications. Good for people who don’t want to struggle much with the theory while focusing on the practical use of the techniques.







