Sense the real change : proceedings of the 20th International Conference on Near Infrared Spectroscopy

This book features selected papers presented at the 20th International Conference on Near Infrared Spectroscopy. It discusses the latest progress in the field of near infrared spectroscopy from around the globe, including the advances in instrumentation, spectral interpretation and Chemometrics. In addition, it presents potential trends for near infrared spectroscopy in the next decade and highlights developments in process analytical technology, chemical imaging and deep learning. It can be used as a reference book for researchers and application personnel engaged in spectroscopy technology, Chemometrics, analytical instruments, on-site rapid or on-line analysis, process control and other fields. It will also be useful for undergraduates and postgraduates studying these topics. Introduction Organization Organizing Committee Chair Secretary-General Vice Secretary-General Committee Members Scientific Committee Contents Selected Articles How Can We Unravel Complicated NIR Spectra? –Challenges of the Ozaki Group for the Last 30 Years– 1 Introduction 2 Spectral Analysis in the NIR Region 3 Conventional Spectral Analysis Method 4 Challenges of the Ozaki Group in the NIR Spectral Analysis for the Last 30 Years 4.1 The Use of 2D-COS 4.2 Analysis of the NIR Spectra of Water by Difference Spectra, 2D-COS, PCA and SMCR 4.3 Proposal of New Chemometrics and 2D-COS Algorisms 4.4 Quantum Chemical Calculations in NIR Spectroscopy 5 Conclusion and Perspective References The Ever-Shrinking Spectrometer: New Technologies and Applications 1 Introduction 2 Today’s Portable Near-Infrared Spectrometers 2.1 Technologies 3 Miniature Spectrometers in the “VNIR” Region 4 Miniature Spectrometers in the Region Beyond 1000 nm 5 Raman Spectroscopy 6 Portable Spectrometer Taxonomy 7 Emerging and Future Applications 8 Embedded Applications 9 Consumer Applications 10 The Reality of Analytical Spectroscopy for Direct-to-Consumer Products 11 Applications Development 12 Conclusions References The New Avenue – Theoretical Simulation of NIR Spectra and its Potential in Analytical Applications 1 Introduction 2 Applications 2.1 Interpretation of NIR Spectra 2.2 Physical Chemistry 2.3 Support for Qualitative and Quantitative Analysis by NIR Spectroscopy 2.4 NIR Fingerprinting of Specific Molecular Structures 2.5 Understanding of the Intermolecular Interactions, Chemical Neighborhood and Matrix Effects Including Solute-Solvent System and Aqueous Solution 3 Summary References Chemometric Studies in Near-Infrared Spectroscopy 1 Introduction 2 Modeling Techniques 3 Preprocessing 4 Variable Selection 5 Outlier Detection 6 Model Transfer 7 Discrimination Analysis 8 Extracting Information from Temperature-Dependent Near-Infrared Spectra 9 Conclusion References Current Status and Future Trends in Sensor Miniaturization 1 Introduction 2 New Discoveries, Novel Concepts and Innovative Applications of NIR Spectroscopy 2.1 Fundamental Properties of NIR Spectroscopy 3 Modern Instrumentation – Miniaturized NIR Spectroscopy in your Pocket 4 Novel Methods Provide Detailed Understanding of NIR Spectra 5 Miniaturization vs. Advanced Calibration Methods 6 NIR Sensor Fusion 7 Summary of Current Trends and Future Prospects References Near Infrared Spectroscopy in China References Agriculture, Food and Forestry Measurement of Gingerols and 6-shogaol in Ginger Using Near-Infrared Spectroscopy 1 Introduction 2 Materials and Methods 3 Results and Discussion 4 Conclusion References Spectral Separation Degree Method for Vis-NIR Spectral Discriminant Analysis of Milk Powder Adulteration 1 Introduction 2 Materials and Methods 2.1 Experimental Materials, Spectrometer and Measurement 2.2 Experimental Design of Calibration-Prediction-Validation and Evaluation Indicators 2.3 Separation Degree Spectrum 2.4 Wavelength Selection Based on Separation Degree Priority Combination (SDPC) 2.5 Wavelength Step by Step Phase-Out (WSP) 3 Results and Discussion 3.1 Direct PLS-DA Models Without and with Pretreatment 3.2 SDPC-WSP-PLS-DA Models 3.3 Independent Validation 4 Conclusion References An Exploration into the Optimization of Feature Wavelength Screening Methods in the Processing of Frozen Fish Classification Data in Near Infrared Spectroscopy 1 Introduction 2 Materials and Methods 2.1 Sample and Spectral Acquisition 2.2 Data Preprocessing 2.3 Establishment and Evaluation Index of SVM Model 2.4 Two-Dimensional Correlation Spectroscopy 3 Results and Discussion 3.1 Preprocessed Method 3.2 Selection of Feature Wavelengths 4 Conclusion References Handheld NIR and PLS-DA Models for Onsite Detection of Injected Water and Discrimination of Different Injected Solutions in Tuna 1 Introduction 2 Materials and Methods 3 Results and Discussion 4 Conclusion References Identification of Variety and Age of Abalones Based on Near-Infrared Spectroscopy 1 Introduction 2 Materials and Methods 2.1 Collection of Samples 2.2 Instrument and Parameters Settings 2.3 Algorithms 2.4 Kennard-Stone Algorithm (K-S) [12] 2.5 Principal Component Analysis (PCA) 2.6 PLS-DA Algorithm 2.7 Indexes to Evaluate Model Performances 3 Results and Discussion 3.1 Datasets Processed Using PCA 3.2 Identification of Variety and Age of Abalones by PLS-DA Approaches 4 Conclusion References Discrimination of Adulterated Milk Using Temperature-Dependent Two-Dimensional Near-Infrared Correlation Spectroscopy 1 Introduction 2 Theory 3 Materials and Methods 4 Results and Discussion 5 Conclusion References Development of NIRS Calibrations for Seed Content of Lipids and Proteins in Contrasting White Lupin Germplasm 1 Introduction 2 Materials and Methods 3 Results and Discussion 4 Conclusion References Determination of Nitrogen and Phosphorus in Dairy Slurry Using Near Infrared Diffuse Reflection Spectroscopy 1 Introduction 2 Materials and Methods 2.1 Sample Preparation 2.2 Reference Analysis 2.3 Near Infrared Spectra Acquisition 2.4 Chemometric Analysis 3 Results and Discussion 3.1 NIR Spectral Characteristics of Slurry Samples 3.2 Selection of Principal Component Number 3.3 Establishment, Validation, and Evaluation of NIRS Model 4 Conclusion References Rapid Prediction of Multiple Quality Parameters in Milk Powder by Ultraviolet Spectrometry Combined with Chemometric Method 1 Introduction 2 Materials and Methods 2.1 Samples and Experimental 2.2 Ultraviolet Spectra 3 Theory and Algorithm 3.1 Partial Least Squares 3.2 Multivariate Linear Regression 4 Results and Discussion 4.1 Spectra Profiles 4.2 The Results of PLS Modeling 4.3 The Results of MLR Modeling 4.4 The Results of Work Curve Method 5 Conclusion References Nondestructive Analysis of Soluble Solids Content in Apple with a Portable NIR Spectrometer 1 Introduction 2 Materials and Methods 3 Results and Discussion 4 Conclusion References Aquaphotomics The Aquaphotomics and E-nose Approaches to Evaluate the Shelf Life of Ready-To-Eat Rocket Salad 1 Introduction 2 Materials and Methods 3 Results and Discussion 4 Conclusion References Near Infrared Aquaphotomics Evaluation of Nasal Secretions as a Potential Diagnostic Tool for Bovine Respiratory Syncytial Virus (BRSV) Infection 1 Introduction 2 Materials and Methods 2.1 Animals and Controlled Challenge 2.2 NIR Spectra Acquisition and Analysis 3 Results and Discussion 4 Conclusions References Biomedicine, Environment, and fNIR Vis-NIR Spectroscopic Discriminant Analysis Applied to Serum Breast Cancer Screening 1 Introduction 2 Materials and Methods 2.1 Experimental Materials, Instruments and Measurement 2.2 Experimental Design of Calibration-Prediction-Validation and Evaluation Indicators 2.3 EC-PLS-DA 3 Results and Discussion 3.1 PLS-DA Models Without and with SNV 3.2 EC-PLS-DA Model 3.3 Independent Validation 4 Conclusion References Grouping Modeling Strategy for Hematocrit Analysis with Blood Vis-NIR Spectroscopy 1 Introduction 2 Materials and Methods 2.1 Experimental Materials, Instruments and Measurement 2.2 Multi-partition Modeling in Calibration-Prediction-Validation and Evaluation Indicators 2.3 Norris Derivative Filter 2.4 EC-PLS 3 Results and Discussion 3.1 Norris-PLS Models 3.2 Optimal EC-PLS Models 3.3 Independent Validation 4 Conclusion References Instrument, Accessory and Experimental Technology The AS7265x Chipset as an Alternative Low-Cost Multispectral Sensor for Agriculture Applications Based on NDVI 1 Introduction 2 Materials and Methods 2.1 Acquisition System 2.2 Field NDVI Experiments 3 Results and Discussion 4 Conclusion References PAT and Imaging Application of On-line Near Infrared Spectroscopy in the Production of Traditional Chinese Medicine 1 Current Status of Traditional Chinese Medicine Production 2 The Development of NIR in the Production of Chinese Medicine 3 Application Examples of Near Infrared in the Production of Chinese Medicine 3.1 Huarun Sanjiu Ganmaoling Granules: Concentration and Total Mixing Section 3.2 Shanghai Xingling Technology Pharmaceutical Co., Ltd.—Ginkgo Ketone Ester: Column Chromatography Section 4 Economic Benefits 5 Prospect References Coating Control on a Functional Digestion Tablet by Portable Near-Infrared Spectroscopy 1 Introduction 2 Materials and Methods 2.1 Sample Preparation 2.2 Instruments 2.3 Measurement of Coating Film 2.4 Spectra Collection and Data Processing 3 Results and Discussion 3.1 Modeling of Different Locations 3.2 Modeling of Different Groups 4 Conclusion References Rapid Screening of Industrial Hemp Based on Handheld Near Infrared Spectrometer 1 Introduction 2 Materials and Methods 3 Results and Discussion 3.1 Near Infrared Spectroscopy 3.2 Spectral Preprocessing Method 3.3 Model Analysis and Validation 3.4 Practical Applications 4 Conclusion References Pharmaceutical and Chemistry Embedded NIR Spectroscopy for Rotary Tablet Press 1 Introduction 2 Materials and Methods 2.1 Materials 2.2 Methods 3 Results and Discussion 4 Conclusion Reference On-line Near-Infrared Quantitative Prediction and Verification of Waste Polyester Blended Fabrics 1 Introduction 2 Experimental Section 2.1 Experimental Device and Test Conditions 2.2 Sample Selection and Content Determination 2.3 Online NIR Spectrum Acquisition 2.4 Establishment of Quantitative Analysis Model 3 Results and Discussion 3.1 Basis for NIR Quantitative Analysis of Polyester Blended Fabrics 3.2 Establishment of Online NIR Quantitative Model and Internal Inspection 3.3 External Validation and Results Analysis of Quantitative Models 4 Conclusions References Spectroscopy Theory and Chemometrics Theoretical Simulation of Near-Infrared Spectrum of Piperine. Insight into Band Origins and the Features of Regression Models from Different Spectrometers 1 Introduction 2 Materials and Methods 2.1 NIR Spectra Measurements – Benchtop and Miniaturized Spectrometers 2.2 Chemometrics 2.3 In Silico (Quantum Chemical) Simulation of NIR Spectra 3 Results and Discussion 3.1 Band Assignment 3.2 Vibrational Interpretation of the PLS Regression Factors Corresponding to Piperine Content in Black Pepper 4 Conclusion 5 Summary References Vis-NIR Spectroscopy Combined with Bayes Classifier Applied to Wine Multi-brand Identification 1 Introduction 2 Materials and Methods 2.1 Samples and Measurement 2.2 Calibration-Prediction-Validation Framework and Evaluation Indicators 2.3 Bayes Classification Algorithm 2.4 Bayes Classifier Based on Wavelength Model Optimization 3 Results and Discussion 3.1 EC-Bayes Models 3.2 EC-WSP-Bayes Models 3.3 Independent Validation 4 Conclusion References Outlier Detection in Calibration Transfer for Near Infrared Spectra 1 Introduction 2 Materials and Methods 2.1 Notations 2.2 Procedure 2.3 The Simulated Dataset 3 Results and Discussion 4 Conclusion References Near Infrared Spectroscopic Quantification Using Firefly Wavelength Interval Selection Coupled with Partial Least Squares 1 Introduction 2 Theory and Algorithm 3 Experimental 4 Results and Discussion 4.1 Determination the Interval Number 4.2 Parameter Optimization of FA 4.3 Prediction Results 5 Conclusion References Application of Convolutional Neural Network Model Based on Combined NIR-Raman Spectra in Feed Composition Analysis 1 Introduction 2 Materials and Methods 2.1 Sample and Spectral Acquisition 2.2 Data Pre-processing 2.3 One-Dimensional Convolutional Neural Network 2.4 Combined NIR-Raman Spectroscopy 3 Results and Discussion 3.1 Pre-treatment Method 3.2 NIR Spectra Combined with Raman Spectra for Stitching 3.3 Modeling SVR and CNN Based on NIR-Raman Spectra 4 Conclusion References LASSO Based Extreme Learning Machine for Spectral Multivariate Calibration of Complex Samples 1 Introduction 2 Theory and Algorithm 2.1 Extreme Learning Machine (ELM) 2.2 Least Absolute Shrinkage and Selection Operator (LASSO) 3 Experimental 4 Results and Discussion 4.1 Determination of the Optimal Model Position for LASSO 4.2 Distribution of the Selected Variables 4.3 Determination of ELM Parameters 4.4 Comparison of the Prediction Results 5 Conclusion References Others Prediction of Rubber Leaf Nitrogen Content Based on Fractional-Order GWO-SVR 1 Introduction 2 Materials and Methods 2.1 Sample Acquisition 2.2 Spectral Data Acquisition 2.3 Determination of Nitrogen Content by Physical and Chemical Analysis 2.4 Support Vector Machines 2.5 Modeling Based on GWO-SVR 2.6 Fractional-Order 2.7 Model Evaluation Indicators 3 Results and Discussion 3.1 Nitrogen Content of Rubber Tree Leaves 3.2 Spectral Data Preprocessing 3.3 Establishment and Analysis of SVR and GWO-SVR Models 3.4 Establishment and Analysis of Fractional-Order GWO-SVR Model 4 Conclusion References Feature Recognition of Tobacco by Independent Component Analysis - Back Propagation Neural Network 1 Introduction 2 Material and Methods 2.1 Sample Preparation 2.2 GC-MS Analysis 3 Results and Discussion 3.1 Data Preprocessing 3.2 ICA on Mass Data 3.3 ICA-BPNN Modeling 3.4 PCA-BPNN Model 4 Conclusion References Insight into Hydration Behavior of Poly(Hydroxypropyl Acrylate) Block Copolymer by Temperature-Dependent Infrared Spectroscopy 1 Introduction 2 Materials and Methods 2.1 Materials 2.2 Synthesis of PDMAA-B-pHPA-B-pDMAA Triblock Copolymers 2.3 Instruments and Measurements 3 Results and Discussion 3.1 DLS and Microscope Analysis 3.2 Temperature-Denpendent IR Spectra 3.3 Perturbation Correlation Moving Window (PCMW) Analysis 4 Conclusion References Author Index