Infrared Spectroscopy for Complex Mixtures：Applications in Food and Traditional Chinese Medicine

　　It is generally not safe to draw a conclusion from incomplete data, which is right for analytical chemistry. More information concerning unknown samples is available, more accurate assessments can be acquired. For complex mixtures, such as pharmaceuticals, foodstuff, materials, biological samples and so forth, which the daily analytical chemistry copes with, it usually requires demanding analytical methods and costs a large number of labor, time and money to obtained complete information concerning every component. On the other hand, mixture samples may be incorrectly determined if only information concerning several components is provided by simple analytical procedures and the other components are not taken into account. Is there a compromise between laborious methods required for complete information and easy methods leading to inaccurate conclusions in mixture analysis?

Chapter 1 Introduction to Infrared Spectroscopy
1.1 Introduction
1.2 Principle of Infrared Spectra
1.2.1 Generation of Melecular Spectra
1.2.2 Diatomic Molecules
1.2.3 Polyatomic Molecules
1.3 Infrared Spectrometers
1.3.1 Dispersive and FTIR spectrometers
1.3.2 Infrared Sources and Detectors
1.4 Measurement of Infrared Spectra-Sampling
1.4.1 Transmission Methods
1.4.2 Sampling Accessories
1.4.3 Hyphenated Techniques
1.5 Processing of Infrared Spectra
1.5.1 Unit Conversion
1.5.2 Baseline Correction
1.5.3 Smoothing
1.5.4 Other Manipulations
1.6 Interpretation of Infrared Spectra
1.6.1 Vibrational Modes
1.6.2 Group Frequencies
1.6.3 Interpretation Principles
1.7 Summary
References

Chapter 2 Infrared Spectroscopy of Complex Mixtures
2.1 Introduction
2.2 Schemes for Mixture Analysis
2.2.1 General Guidelines
2.2.2 Mixture Analysis and Separation
2.2.3 Mixture Analysis through Separation and Combination
2.3 Principle of Infrared Spectra Analysis of Mixtures
2.3.1 Infrared Spectral Macro-fingerprints
2.3.2 Difficulties in Mixture Analysis by IR
2.3.3 Methods for Mixture Analysis by IR
2.4 Analysis of Mixtures by IR
2.4.1 Analysis of Food
2.4.2 Analysis of Traditional Chinese Medicine
2.5 Advantages of Infrared Spectroscopy
2.6 Summary
References

Chapter 3 Tri-Step Identification
3.1 Introduction
3.2 The Primary Identification
3.2.1 Quality of Infrared Spectrometers
3.2.2 Selection of Sampling Techniques
3.2.3 Evaluation of Measured Spectra
3.3 The Secondary Identification
3.3.1 Principle of Derivative Spectroscopy
3.3.2 Properties of Derivative Spectroscopy
3.3.3 Second Derivative Infrared Spectra of Mixtures
3.4 The Tertiary Identification
3.4.1 Theory of Two-dimensional Correlation Spectroscopy
3.4.2 Properties of Two-dimensional Correlation Spectra
3.4.3 Two-dimensional Correlation Spectra of Mixture
3.5 Summary
References

Chapter 4 Macro-Interpretation
4.1 Introduction
4.2 Interpretation of Major Components
4.3 Interpretation of Specific Components
4.3.1 Sugars in Milk Powders
4.3.2 Inorganic Compounds in TCM
4.3.3 Active Compounds in TCM
4.4 Interpretation of Relative Contents
4.5 Summary
References

Chapter 5 Intelligent Analysis
5.1 Introduction
5.2 Spectral Search
5.3 Objective Recognition
5.3.1 Quantitative Similarity
5.3.2 Unsupervised Methods
5.3.3 Supervised Methods
5.4 Quantitative Analysis
5.4.1 Introduction
5.4.2 Univariate Linear Regression
5.4.3 Multivariate Linear Regression
5.4.4 Evaluation and Optimized of the Model
5.5 Summary
References

Chapter 6 Identification of TCM Raw Materials
6.1 Introduction
6.2 Genuine and Counterfeit TCM Materials
6.2.1 Glycyrrhizae Radix et Rhizoma
6.2.2 Saposhnikoviae Radix
6.2.3 Codonopsis Radix
6.2.4 Corni Fructus
6.3 Wild and Cultivated TCM Materials
6.3.1 Ginseng Radix et Rhizoma
6.3.2 Salviae Miltiorrhizae Radix et Rhizoma
6.4 TCM Materials from Different Areas
6.4.1 Dioscoreae Rhizoma
6.4.2 Salviae Miltiorrhizae Radix et Rhizoma
6.4.3 Angelicae Dahuricae Radix
6.4.4 Paeoniae Radix Rubra
6.5 Summary
References

Chapter 7 Analysis of Processed TCM
7.1 Introduction
7.2 Investigation of Processing Mechanisms
7.2.1 Rehmanniae Radix
7.2.2 Sophorae Flos
7.2.3 Sinapis Semen
7.3 Monitoring of Degrees of Processing
7.3.1 Sophorae Flos
7.3.2 Chrysanthemi Flos
7.3.3 Viticis Fructus
7.4 Discrimination of Processing Methods
7.4.1 Rehmanniae Radix
7.4.2 Rhei Radix et Rhizoma
7.4.3 Coptidis Rhizoma
7.5 Summary
References

Chapter 8 Qualitative and Quantitative Analysis of TCM Preparations
8.1 Introduction
8.2 TCM Extracts
8.2.1 Angelicae Sinensis Radix Extract
8.2.2 Paeoniae Radix Alba Extract
8.3 TCM Liniments
8.3.1 Er Tian Oil
8.3.2 Red Flower Oil
8.4 TCM Formula Granules
8.4.1 Carbohydrate Excipients
8.4.2 Salviae Miltiorrhizae Radix et Rhizoma Granule
8.4.3 Product Stability Monitoring
8.5 TCM Injections
8.5.1 Qing Kai Ling Injection
8.5.2 Astragali Radix Injection
8.5.3 Shuang Huang Lian Powder Injection
8.6 Summary
References

Appendix Infrared Absorption Frequencies for Common Compounds
ⅰ. Alkanes
ⅱ. Alkenes
ⅲ. Alkynes
ⅳ. Aromatic Rings
ⅴ. Alcohols and Phenols
ⅵ. Carbonyl Compounds
ⅶ. Amines
ⅷ. Organic compounds containing X, Si, B, S and P
ⅸ. Inorganic Ions