Cover
Title Page
Copyright
Dedication
List of Contributors
Foreword
Preface for Volume 2
Acknowledgements
1 The Role of Applications in Portable Spectroscopy
1. 1.1 Introduction
2. 1.2 The Evolution of Applications
3. 1.3 What Defines an Application?
4. 1.4 The Return on Investment for an Application
5. 1.5 Preparing Samples in the Field
6. 1.6 The Commercial Success of a Portable Spectrometer
7. 1.7 Conclusions and Future Applications
8. References
2 Identification and Confirmation Algorithms for Handheld Analyzers
1. 2.1 Introduction
2. 2.2 Data Collection
3. 2.3 Data Conditioning
4. 2.4 Types of Algorithms
5. 2.5 Display of Algorithm Results
6. 2.6 Computational Considerations
7. 2.7 Performance Characterization
8. 2.8 Conclusion
9. References
3 Library and Method Development for Portable Instrumentation
1. 3.1 Introduction
2. 3.2 Instrument Use Overview
3. 3.3 Library Development
4. 3.4 Qualitative Model Development
5. 3.5 Library Build
6. 3.6 Case Study: Building a Polymorph Library
7. 3.7 Case Study: Counterions and Effect on Selectivity
8. 3.8 Case Study: Effect of Moisture on Peaks of Ammonium Nitrate
9. 3.9 Case Study: Selectivity in an Explosive Sublibrary
10. 3.10 Quantitative Method Development
11. 3.11 Building Meaningful Predictive Models
12. 3.12 Case Study: Prediction of Protein Levels in Flour Samples
13. 3.13 Summary
14. References
4 Applications of Portable Optical Spectrometers in the Chemical Industry
1. 4.1 Introduction
2. 4.2 Review of Industrial Applications
3. 4.3 In‐Depth Examples
4. 4.4 Conclusions and Prospects
5. References
6. Notes
5 The Value of Portable Spectrometers for the Analysis of Counterfeit Pharmaceuticals
1. 5.1 Introduction
2. 5.2 Field Analytical Spectroscopy Methods
3. 5.3 Deployed Systems
4. 5.4 The Future
5. Acknowledgments
6. References
6 Forensic Applications of Portable Spectrometers
1. 6.1 Breath Alcohol Testing
2. 6.2 White‐Powder Attacks
3. 6.3 Illicit Drugs
4. 6.4 Counterfeit Drugs
5. 6.5 Explosives
6. 6.6 Clandestine Labs
7. 6.7 Ignitable Liquids
8. 6.8 Future
9. 6.9 Conclusions
10. Acknowledgments
11. References
7 Military Applications of Portable Spectroscopy
1. 7.1 Introduction
2. 7.2 Visible/Near‐Infrared Hyperspectral Imaging for Bulk Explosive Material Detection and Camouflage Defeat Applications
3. 7.3 Infrared Spectroradiometry for Remote Hazardous Vapor Detection and Early Warning
4. 7.4 Infrared and Raman Spectroscopy for Condensed Phase Analysis (Energetics, Chemical Agents, Biological Agents)
5. 7.5 Raman Spectroscopy for Surface Contamination Detection
6. 7.6 Raman Spectroscopy for Presumptive Biological Hazard Classification and Early Warning of a Biowarfare Agent Attack
7. 7.7 Fluorescence Spectroscopy as a Biological Detection “Trigger”
8. 7.8 Networked Multimodal Sensors and Data Analytics and the Future
9. References
8 Applications of Ion Mobility Spectrometry
1. 8.1 Introduction
2. 8.2 Applications
3. 8.3 Conclusion
4. References
9 Portable Spectroscopy in Hazardous Materials Response
1. 9.1 The Hazmat Clinician
2. 9.2 Defining the Mission: Meeting with the IC
3. 9.3 Hazmat Huddle or Pre‐Entry Brief
4. 9.4 HPMS
5. 9.5 Raman Spectroscopy
6. 9.6 Fourier‐Transform Infrared Spectroscopy (FT‐IR)
7. 9.7 IMS
8. 9.8 GC–MS
9. 9.9 Colorimetrics
10. 9.10 Warranties and Reachback
11. 9.11 Pitfalls
12. 9.12 Complimentary Technologies
13. 9.13 An Introduction to the Scientific Working Group for the Analysis of Seized Drugs (SWGDRUG)
14. 9.14 SWGDRUG Recommendations: How They Related to the Hazmat Field
15. 9.15 Ancillary Equipment
16. References
17. Note
10 Toward Clinical Applications of Smartphone Spectroscopy and Imaging
1. 10.1 Smartphone Imaging and Spectroscopy Capabilities: An Overview
2. 10.2 Clinical Biomarkers Targeted for the Smartphone
3. 10.3 Toward Clinical Applications of the Smartphone in Low‐Cost and Point‐of‐Care Settings
4. 10.4 Toward Clinical Applications in Primary Care or Pathology Laboratory Settings
5. 10.5 Microscopy and Imaging on the Smartphone and the Potential Clinical Applications
6. 10.6 Optical Measurements with Smartphones in the Clinic: An Outlook
7. References
11 Applications of Portable and Handheld Infrared Spectroscopy
1. 11.1 Rapid Response
2. 11.2 Dispersed Samples
3. 11.3 Nondestructive Testing
4. 11.4 Conclusion
5. References
12 Spectra Transfer Between Benchtop Fourier‐Transform Near‐Infrared and Miniaturized Handheld Near‐Infrared Spectrometers
1. 12.1 Introduction
2. 12.2 Experimental Details
3. 12.3 Results and Discussion
4. 12.4 Summary of Transfer Strategy
5. 12.5 Conclusions
6. References
13 Applications of Handheld Near‐Infrared Spectrometers
1. 13.1 Introduction
2. 13.2 Instrumentation
3. 13.3 Applications
4. 13.4 Qualitative Applications of Handheld NIR Spectrometers
5. 13.5 Quantitative Analyses with Handheld NIR Spectrometers
6. 13.6 Conclusions
7. Acknowledgments
8. References
14 X‐Ray, LIBS, NMR, and MS Applications in Food, Feed, and Agriculture
1. 14.1 Introduction
2. 14.2 Applications of Transportable Spectroscopy and Spectrometry in Food, Feed, and Agriculture
3. 14.3 Current Developments, Remaining Challenges, and Future Prospects
4. 14.4 Concluding Remarks
5. References
15 Portable Near‐Infrared Spectroscopy in Food Analysis
1. 15.1 Introduction
2. 15.2 Spectroscopy
3. 15.3 Analysis, Sampling, and Detection Limits
4. 15.4 Use of Portable Near‐Infrared Instruments in Food Analysis
5. 15.5 Summary
6. References
7. Note
16 Handheld Raman, SERS, and SORS
1. 16.1 Introduction
2. 16.2 Raman Spectroscopy: Sampling Techniques, Technologies, and Considerations
3. 16.3 Handheld Raman Devices
4. 16.4 Sample Considerations
5. 16.5 Usability Considerations
6. 16.6 Surface‐Enhanced Raman Spectroscopy (SERS)
7. 16.7 Spatially Offset Raman Spectroscopy (SORS)
8. 16.8 Standoff
9. 16.9 Technology Combinations
10. 16.10 Leveraging Data
11. 16.11 Military Identification Applications
12. 16.12 Pharmaceuticals
13. 16.13 Narcotics
14. 16.14 Novel Psychoactive Substances (NPS)
15. 16.15 Summary
16. Acknowledgments
17. Images
18. References
17 Portable Raman Spectroscopy in Field Geology and Astrobiology Applications
1. 17.1 Introduction
2. 17.2 Dawn of Portable Raman Spectrometers
3. 17.3 Conclusions
4. Acknowledgement
5. References
18 Hyperspectral Proximal Sensing Instruments and Their Applications for Exploration Through Cover
1. 18.1 Introduction
2. 18.2 Field VNIR‐SWIR Sensors
3. 18.3 Field and Laboratory Fourier Transform Infrared Spectrometers
4. 18.4 Hyperspectral Drill Core Sensing
5. 18.5 Data Processing
6. 18.6 Applications
7. 18.7 Summary
8. Acknowledgements
9. References
19 Handheld X‐Ray Fluorescence (HHXRF)
1. 19.1 Introduction – X‐Ray Fluorescence
2. 19.2 How Did We Get Here – Evolution of a Handheld XRF Analyzer
3. 19.3 Contemporary HHXRF Analyzer: Construction and Operation
4. 19.4 Calibration Methods
5. 19.5 The Most Important Applications for HHXRF Analyzers
6. 19.6 Remarks on Safety When Using HHXRF
7. 19.7 Summary and Possible Future Developments for HHXRF
8. References
20 XRF and LIBS for Field Geology
1. 20.1 Introduction
2. 20.2 X‐Ray Fluorescence Spectroscopy (XRF)
3. 20.3 Laser‐Induced Breakdown Spectroscopy (LIBS) for Field Geology
4. 20.4 Current Potential and Future Developments of Field‐Portable XRF and LIBS
5. References
6. Notes
21 Portable Spectroscopy for Cultural HeritageApplications and Practical Challenges
1. 21.1 Introduction
2. 21.2 Instrumentation
3. 21.3 Applications to Cultural Heritage Research
4. 21.4 Conclusions
5. Acknowledgments
6. References
22 Portable Spectroscopy for On‐Site and In Situ Archaeology Studies
1. 22.1 Introduction
2. 22.2 Molecular and Vibrational Spectroscopic Analysis
3. 22.3 Atomic Spectroscopic Analysis
4. 22.4 Case Study – Characterization of a Multiphased Stone Tower in Monterubliaglio, Umbria (Italy) by Portable X‐ray Fluorescence Spectrometry
5. 22.5 Conclusions
6. Acknowledgements
7. References
23 The Future of Portable Spectroscopy
1. 23.1 Introduction
2. 23.2 Optical Spectroscopy
3. 23.3 General Technology Improvements
4. 23.4 Raman Spectrometers
5. 23.5 XRF and LIBS
6. 23.6 GC‐MS and LC‐MS
7. 23.7 Ion Mobility Spectrometry (IMS) and High‐Pressure Mass Spectrometry (HPMS)
8. 23.8 NMR (Relaxometry, or Time‐Domain NMR)
9. 23.9 Hyphenation
10. 23.10 Smartphone Spectrometers
11. 23.11 Spectrometers Embedded in Consumer Goods
12. 23.12 Spectrometers Marketed Directly to Consumers
13. 23.13 Emerging Applications for Portable Spectrometers
14. 23.14 Portable Hyperspectral Imaging
15. 23.15 Biological Analyzers
16. 23.16 Algorithms, Databases, and Calibrations
17. 23.17 Conclusions
18. Acknowledgements
19. References
Index
End User License Agreement

List of Tables

Chapter 1
1. Table 1.1 The applicability of handheld spectroscopic techniques to the analy...
2. Table 1.2 The names of commercial paints identified by a color‐matching spect...
3. Table 1.3 Comparing the cost of laboratory‐based versus handheld raw material...
Chapter 2
1. Table 2.1 List of algorithms that can be used with handheld spectrometers.
2. Table 2.2 Distance metrics used to assess similarity between a spectrumx with...
3. Table 2.3 An example procedure for developing a statistical inference algorit...
4. Table 2.4 Number of potential mixture candidates (N) as a function of the num...
Chapter 5
1. Table 5.1 Summary of incidents of falsified medicines causing health damage, ...
2. Table 5.2 Summary of incidents of falsified medicines causing health damage, ...
3. Table 5.3 Some considerations for the use of vibrational spectroscopic method...
4. Table 5.4 Confusion matrix for the HOO‐CV PCA‐CVA results for the IR data of ...
5. Table 5.5 NIR spectral match correlation values for authentic and counterfeit...
Chapter 6
1. Table 6.1 Comparison of forensic applications of current portable spectroscop...
Chapter 8
1. Table 8.1 ETD systems listed on the ACSTL, version 11.2.
2. Table 8.2 Technical specifications for the Smiths Detection IONSCAN 600.
Chapter 9
1. Table 9.1 Top 10 bulk chemicals released during transportation in 2017.
2. Table 9.2 Top 20 chemicals released within the United States.
3. Table 9.3 OSHA and EPA recommended action levels for first responders based u...
4. Table 9.4 Effects on the body at various oxygen breathing levels (European In...
Chapter 10
1. Table 10.1 A nonexhaustive selection of the clinically relevant biomarkers th...
Chapter 11
1. Table 11.1 A favorable comparison of portable infrared and Raman spectroscopi...
Chapter 12
1. Table 12.1 Composition (%(v/v) of the investigated three‐component mixture sa...
2. Table 12.2 Definition of the different spectra sets and their role in the des...
3. Table 12.3 Comparison of predicted and reference concentrations of cyclohexan...
4. Table 12.4 Cross‐validation results for the three solvents of the PLS‐1 calib...
Chapter 13
1. Table 13.1 Comparison of calibration performance for identification of the ge...
2. Table 13.2 Statistical parameters of SSC (°Brix) in the calibration and test ...
3. Table 13.3 Statistical parameters for the calibrations based on different var...
4. Table 13.4 Statistical parameters of the PLS calibrations for the different i...
5. Table 13.5 Selected statistical parameters of the active ingredient contents ...
6. Table 13.6 The statistical parameters of the instrument‐specific calibration ...
7. Table 13.7 Nutritional parameter values calculated for 100 g of dry pasta and...
8. Table 13.8 Content range and statistical parameters obtained for the individu...
Chapter 15
1. Table 15.1 Typical limits of detection in mixtures without any sample prepara...
2. Table 15.2 NIR applications for analysis of fresh produce.
3. Table 15.3 Portable NIR applications for minimally and moderately processed f...
Chapter 16
1. Table 16.2 Common synthetic agents and mixture components and applicability f...
Chapter 18
1. Table 18.1 Technical specifications of selected VNIR‐SWIR field spectrometers...
2. Table 18.2 Specifications of hyperspectral drill core sensing systems.
3. Table 18.3 Exchange vectors in rock‐forming minerals and their expression in ...
Chapter 19
1. Table 19.1 Radioisotope sources in use with portable and HHXRF analyzers.
2. Table 19.2 Typical specifications and features of the contemporary HHXRF anal...
3. Table 19.3 Example of limits of detection in alloys achievable with HHXRF ana...
4. Table 19.4 Limits of detection (LODs) for elements typically in electronic pr...
Chapter 20
1. Table 20.1 Performance comparison ofpXRF and hLIBS (Z = atomic number).
Chapter 23
1. Table 23.1 Spectral ranges for optical (absorption and reflectance) instrumen...
2. Table 23.2 Possible portable dual‐technology (“hyphenated”) instruments.
3. Table 23.3 “Desired applications” for spectrometers marketed directly to cons...
4. Table 23.4 Some commercially available small and handheld hyperspectral imagers....
5. Table 23.5 Possible application areas for low‐cost portable and handheld spec...

List of Illustrations

Chapter 1
1. Figure 1.1 A successful portable spectroscopy platform must extend beyond th...
2. Figure 1.2 The typical cycle of product and application developments.
3. Figure 1.3 The evolution of portable XRF spectroscopy applications. The firs...
4. Figure 1.4 The evolution of portable Raman spectroscopy applications. This s...
5. Figure 1.5 A flowchart for the development of a spectroscopic analysis appli...
6. Figure 1.6 Top left: A small, low‐cost color‐matching spectrometer, marketed...
7. Figure 1.7 Smiths Detection HazmatID Elite portable FT‐IR, which uses large ...
8. Figure 1.8 Comparing the workflows for laboratory‐based (a) and handheld (b)...
9. Figure 1.9 DetectaChem's consumable card. The swipe patch is at the top cent...
10. Figure 1.10 For a portable spectrometer product to be successful, a develope...
11. Figure 1.11 As component costs are reduced, consumer‐based drivers influence...
Chapter 2
1. Figure 2.1 System level block diagram representing major algorithm functions...
2. Figure 2.2 Magnesium stearate verification example comparing the impact of m...
3. Figure 2.3 Overlay of dimethyl sulfoxide and sodium phosphate dibasic Raman ...
4. Figure 2.4 Raman spectrum bright/dark scan pairs of polystyrene collected un...
5. Figure 2.5 Final, dark subtracted, Raman spectra collected under different a...
6. Figure 2.6 Simulated vibrational spectra, plotted as signal intensity versus...
7. Figure 2.7 Visualizing the correlation coefficient (HQI = r) between the unk...
8. Figure 2.8 Effect of fitting one component at a time. (a) Spectra of the mea...
9. Figure 2.9 Identification algorithm using statistical inference. (a) Raman s...
Chapter 3
1. Figure 3.1 Model development cycle overview.
2. Figure 3.2 Comparison of ranitidine Form 1 and 2 spectra.
3. Figure 3.3 Spectral overlay of Zantac and ranitidine Form 2 to show similar ...
4. Figure 3.4 Example of anionic forms of potassium salts.
5. Figure 3.5 Comparison of spectra for nitrate forms of calcium and potassium ...
6. Figure 3.6 Comparison of ammonium nitrate spectra and the peak broadening ef...
7. Figure 3.7 Correlation map of common explosives and precursors to highlight ...
8. Figure 3.8 Funneling of data through preprocessing and data visualization pr...
9. Figure 3.9 Principal component plot shows clusters from contaminants and fee...
10. Figure 3.10 Principal component plot gives clusters that indicate variabilit...
11. Figure 3.11 Spectra of wheat samples with varying protein levels from instru...
12. Figure 3.12 PLS regression results for protein in wheat with calibration and...
13. Figure 3.13 Residual analysis of protein in wheat for calibration and valida...
Chapter 4
1. Figure 4.1 Pictures of the online FTIR from two different angles.
2. Figure 4.2 Reference spectra of biaxially oriented polypropylene (BOPP), pol...
3. Figure 4.3 Correlation between XRF coat weight (pounds/ream) and coat weight...
4. Figure 4.4 Top: overlay of F1 and F2 coating spectrum, and their difference ...
5. Figure 4.5 Post‐cure monitoring of the SiH response in a static film. Spectr...
6. Figure 4.6 Schematic reaction between water and isocyanates to form polyurea...
7. Figure 4.7 Pictures of various geometries of MicroNIR sampling: (a) from bot...
8. Figure 4.8 Selected reaction spectra from Run 1. Top panel: the raw spectra;...
9. Figure 4.9 Overlay of Run 1 baseline (orange) at 1300 nm (without preprocess...
10. Figure 4.10 Comparison of reaction kinetics of the two foaming reactions bas...
11. Figure 4.11 A B&W Tek i‐Raman Plus instrument is used to monitor a semi‐batc...
12. Figure 4.12 Real‐time concentration profiles of the two co‐monomers and thei...
13. Figure 4.13 A picture of the hydrosilylation reaction carried out in a Mettl...
Chapter 5
1. Figure 5.1 Counterfeit Viagra pills on the left (top and bottom) and authent...
2. Figure 5.2 The tablet on the left is an illegal imitation (substandard) of t...
3. Figure 5.3 IR spectra of the outside packaging of branded (genuine) and gene...
4. Figure 5.4 (a) The average of 9 IR spectra of the core of 3 authentic tablet...
5. Figure 5.5 (a) Spectral overlay of the average of 9 IR spectra of the core o...
6. Figure 5.6 3‐D score plot of IR spectra (auto scaled) from counterfeit and a...
7. Figure 5.7 The average Raman spectra of two different authentic product samp...
8. Figure 5.8 (a) Spectral overlay of the average of nine Raman spectra of the ...
9. Figure 5.9 Raman spectra from a portable spectrometer of counterfeit and aut...
10. Figure 5.10 3‐D score plot of Raman spectra (auto scaled) from counterfeit a...
11. Figure 5.11 PCA‐CVA HOO‐CV estimated error rate displayed as a function of t...
12. Figure 5.12 The spectra on the left show the unprocessed raw data from multi...
13. Figure 5.13 PCA score plot of the SNV‐D2 NIR spectral data of authentic 75‐m...
14. Figure 5.14 PCA score plot of authentic and counterfeit capsules from portab...
15. Figure 5.15 PCA score plot for authentic tablets (tablet A under unstressed ...
16. Figure 5.16 Chromatograms from portable GC–MS of authentic and counterfeit p...
17. Figure 5.17 Chromatograms of a counterfeit pharmaceutical analyzed at the sa...
18. Figure 5.18 Chromatograms of a counterfeit tablet analyzed at different head...
19. Figure 5.19 Representative chromatogram of authentic tablet (top) along with...
20. Figure 5.20 Spectral overlay of the average of nine Raman spectra of the cor...
21. Figure 5.21 (top) Chromatogram, (middle) mass spectrum of illicit drug produ...
22. Figure 5.22 Behind the counter of an unregulated medicine outlet in Africa....
23. Figure 5.23 Behind the counter of an unregulated medicine outlet in Africa....
24. Figure 5.24 Vials of meningitis vaccine found in Niger in 2015 had their exp...
25. Figure 5.25 Falsified meningitis vaccine reported from Niger in 2017, in pro...
26. Figure 5.26 Mapping the supply chain of falsified Avastin. Reproduced by per...
Chapter 6
1. Figure 6.1 Wigmore and Langille's (2009) table showing the six generations o...
2. Figure 6.2 The chemical reactions used in early breath alcohol devices, show...
3. Figure 6.3 Drunkometer product introduction at the Indiana State Fair, 1934....
4. Figure 6.4 Dorothy Brengel helps W.D. Foden, Chairman of Statler Safety Comm...
5. Figure 6.5 IR spectra of Bacillus anthracis (top) and an infant baby formula...
6. Figure 6.6 IR spectra of acetaminophen (top), fentanyl citrate (middle), and...
7. Figure 6.7 Mass spectra of heroin collected on (a) a field portable ion trap...
8. Figure 6.8 Chromatograms collected by a field portable GC‐MS of light (blue)...
Chapter 7
1. Figure 7.1 Characteristics of a chemical vapor plume in the scene of a remot...
2. Figure 7.2 FirstDefender portable Raman spectrometer and TruDefender portabl...
3. Figure 7.3 Ultraviolet Raman spectroscopy for the detection of surface conta...
4. Figure 7.4 The Resource‐Effective Biological Sensor consists of an aerosol c...
5. Figure 7.5 The FLIR IBAC (left) [20] and TacBio (right) [21] bioaerosol “tri...
Chapter 8
1. Figure 8.1 Schematic of drift tube IMS where the sample is brought in with a...
2. Figure 8.2 Ion mobility spectrum of two‐component sample.
3. Figure 8.3 Images of the M8A1 (a), M22 ACADA (b) CAM in use (c), ICAM (d)....
4. Figure 8.4 The LCD 3. 3 (a) and the LCD 3.3 (b) as worn hands‐free by a mili...
5. Figure 8.5 ACSTL Approved and Grandfathered Technology Explosive Trace Detec...
Chapter 9
1. Figure 9.1 Hazmat Communications board on the scene to keep all personnel in...
2. Figure 9.2 Hazmat risks of concern.
3. Figure 9.3 Categorization by SWGDRUG based upon technology selectivity.
4. Figure 9.4 Hierarchy of SWGDRUG‐recommended method categories.
Chapter 10
1. Figure 10.1 (a) Schematic of a CMOS smartphone camera showing the key compon...
2. Figure 10.2 (a) Possible optical measures made by a smartphone including abs...
3. Figure 10.3 Common target biomarker detection schemes. (a) Lateral flow assa...
4. Figure 10.4 (a) A simple UV LED and camera trigger for fluorescent LFA imagi...
5. Figure 10.5 (a) A smartphone peripheral for analyzing HSA in urine with fluo...
6. Figure 10.6 (a) The “Smart Cup” in exploded view and assembled. A close‐up o...
7. Figure 10.7 (a) (i) The TRI system using a smartphone, laser diode, and grat...
8. Figure 10.8 (a) Smartphone‐based imaging and cell counting using QD‐based la...
Chapter 11
1. Figure 11.1 Handheld measurement of TPH in soil (a) and validation data comp...
2. Figure 11.2 Results by Maurer et al. of SIMCA analysis showing the classific...
3. Figure 11.3 Nondestructive measurement of thermal damage on a composite part...
4. Figure 11.4 Classification of five different acrylic coatings using a partia...
5. Figure 11.5 Diffuse reflectance spectra measured nondestructively of wall pa...
Chapter 12
1. Figure 12.1 The spectrometers involved in the spectra transfer procedure. (a...
2. Figure 12.2 Comparison of NIR transmission spectra (path length 2 mm) measur...
3. Figure 12.3 Generation and application of the transfer matrix in the PDS p...
4. Figure 12.4 Generation and application of the transfer matrix in the PDS p...
5. Figure 12.5 (a) PDS window assignment matrix for the transfer of the spectra...
6. Figure 12.6 (a) 10 transfer (black) and 15 reference (green) spectra measure...
7. Figure 12.7 SEP at the individual target data points depending on the three ...
8. Figure 12.8 Overlay of a spectrum of a liquid mixture of cyclohexane/benzene...
9. Figure 12.9 Measured/predicted plots of the PLS‐1 models for the three compo...
10. Figure 12.10 Selected original spectra of PE (blue), PP (green), and PVC (ma...
11. Figure 12.11 Overlay of the spectrum of a polyethylene sample measured on th...
12. Figure 12.12 Spectra of all polymer classes measured on the target instrumen...
13. Figure 12.13 Mahalanobis distances for the PCA model (for four factors) deve...
Chapter 13
1. Figure 13.1 The optical schemes of the handheld NIR spectrometers used for t...
2. Figure 13.2 Rapid identification of the material utilized for the manufactur...
3. Figure 13.3 NIR spectra of selected representatives of the investigated text...
4. Figure 13.4 Identification of cotton contaminations by difference spectrosco...
5. Figure 13.5 3D PCA score plots based on the calibration spectra of the five ...
6. Figure 13.6 Sample presentation for a Radix Pseudostellariae specimen.
7. Figure 13.7 Raw NIR spectra of the Radix Pseudostellariae calibration set.
8. Figure 13.8 Investigated vegetables (a) cucumber, (b) cherry tomatoes, and (...
9. Figure 13.9 Raw NIR spectra (a), first derivative + SNV pretreated and trunc...
10. Figure 13.10 Experimental measurement setup (a), diffuse reflection spectra ...
11. Figure 13.11 Sample presentation for the measurement of diffuse reflection N...
12. Figure 13.12 The raw NIR spectra of the calibration set of the investigated ...
13. Figure 13.13 The distribution of the 20 wavelength variables selected by CAR...
14. Figure 13.14 Actual/predicted scatter plot of the CARS‐PLS calibration for S...
15. Figure 13.15 NIR spectra of caryophylli flos, (a) raw data, (b) pretreated b...
16. Figure 13.16 Wavelength variables selected for the calibration of eugenol, b...
17. Figure 13.17 Reference versus predicted scatter plots for the calibration, c...
18. Figure 13.18 Sample presentation geometry for the measurements of the pharma...
19. Figure 13.19 NIR spectra of sample #1 measured with the four different handh...
20. Figure 13.20 Offset NIR spectra of the five pure ingredients recorded with t...
21. Figure 13.21 Source and detector geometry of the Phazir NIR spectrometer (ri...
22. Figure 13.22 Spectral changes observable in differently diesel‐contaminated ...
23. Figure 13.23 NIR spectra of diesel‐, oil‐, and gasoline‐contaminated (app. 3...
24. Figure 13.24 3D PCA score plot derived from the second derivative NIR spectr...
25. Figure 13.25 Second derivative NIR spectra of oil‐contaminated soil type 2.1...
26. Figure 13.26 Actual versus predicted cross‐validation plot of the PLS calibr...
27. Figure 13.27 The different particle shapes of the investigated pasta (a) and...
28. Figure 13.28 The sequence of spectra pretreatments before model development ...
29. Figure 13.29 Scatter plots of predicted versus actual content of the respect...
Chapter 14
1. Figure 14.1 XRF spectrum of 1% lead in chocolate obtained with the portable ...
2. Figure 14.2 Comparison between the response from a portable LIBS system at 7...
3. Figure 14.3 Representative laser‐induced breakdown spectroscopy (LIBS) spect...
4. Figure 14.4 Measurements in the field on entire kiwifruits attached to the t...
5. Figure 14.5 Negative ion mode MS/MS of m/z 747 in P. aeruginosa and m/z 721 ...
6. Figure 14.6 In situ analysis of standard model compounds in an artificial; (...
Chapter 15
1. Figure 15.1 Blueberry muffin illustrating the heterogeneity of the sample as...
2. Figure 15.2 Structure of typical carotenoids found in foods illustrating the...
3. Figure 15.3 (a) Mid‐infrared spectrum of sucrose illustrating the sharp well...
4. Figure 15.4 Spectrum of sucrose from 375 to 2500 nm showing the substantial ...
Chapter 16
1. Figure 16.1 (From top left) B&W TEK (Tactic ID 1064), Agilent (Resolve), Pen...
2. Figure 16.2 Impact of different laser excitations on causing fluorescence....
3. Figure 16.3 SERS spectra of synthetic cannabinoid and fentanyl derivatives (...
4. Figure 16.4 Top: Thermo Scientific Type‐H SERS test kit.Bottom: Metrohm ...
5. Figure 16.5 Comparison of conventional backscattering Raman spectroscopy and...
6. Figure 16.6 Tilting the incident laser beam facilitates simultaneous capabil...
7. Figure 16.7 Agilent Raman SORS spectrometers – resolve highlighting the abil...
8. Figure 16.8 Pendar Technologies X10 standoff handheld Raman spectrometer, hi...
9. Figure 16.9 Metrohm MIRA handheld Raman spectrometer and accessories, highli...
10. Figure 16.10 Gemini Analyzer, highlighting Raman and FT‐IR measurement modes...
11. Figure 16.11 Rigaku CQL ResQ and DetectaChem test kit and result.
12. Figure 16.12 Rigaku CQL ResQ “4C” result monitoring.
13. Figure 16.13 Raman spectra of some common explosives. (TATP, triacetone trip...
14. Figure 16.14 Raman spectra of common explosive precursors and ingredients (7...
15. Figure 16.15 Handheld Raman instrument measurement homemade explosive (TATP)...
16. Figure 16.16 Left: Handheld Raman device verifying the contents of opaque co...
17. Figure 16.17 Raman spectra of several sugars using 785 nm excitation.
18. Figure 16.18 Authentic Viagra spectrum, sildenafil citrate, titanium dioxide...
19. Figure 16.19 Authentic Viagra spectrum (785 nm), authentic Viagra spectrum (...
20. Figure 16.20 Raman spectra of common narcotics using 785 nm excitation.
21. Figure 16.21 A B&WTek 1064 nm excitation TacticID identifying a brown‐colore...
22. Figure 16.22 The result from a handheld Raman spectrometer after scanning a ...
23. Figure 16.23 Raman spectra of cathinones using 785 nm excitation.
24. Figure 16.24 Raman spectra of several synthetic cannabinoids using 785 nm ex...
25. Figure 16.25 A handheld Raman instrument (TruNarc) identifying two fentanyl ...
26. Figure 16.26 Raman spectra of several fentanyl derivatives using 785 nm exci...
Chapter 17
1. Figure 17.1 Examples of miniaturized Raman spectrometers. Bruker Bravo (a), ...
2. Figure 17.2 Examples of analytical applications. Secondary sulfates at Valac...
Chapter 18
1. Figure 18.1 Reflectance spectra of major rock‐forming minerals in the 380–14...
2. Figure 18.2 VNIR‐SWIR reflectance spectra of dry kaolinite and wet kaolinite...
3. Figure 18.3 Examples for measuring surface samples in the field using a Terr...
4. Figure 18.4 Reflectance spectra of quartz–kaolin mixtures in the 2000–3333 n...
5. Figure 18.5 MIR to FIR reflectance spectra of mixtures of kaolin standard KG...
6. Figure 18.6 A sample with porphyric texture (referred to as tonalite) was sc...
7. Figure 18.7 Reflectance spectrum of a rock sample containing carbonate (calc...
8. Figure 18.8 Left: Hull‐quotient removed, stacked reflectance spectra of (fro...
9. Figure 18.9 (a) wt.% Fe (from pXRF) and Fe‐(oxyhydr‐)oxide (Fe‐Ox) abundance...
10. Figure 18.10 Examples of spectral features for regolith sample kaolinites, w...
11. Figure 18.11 Geochemical indices calculated from whole‐rock geochemistry (x‐...
12. Figure 18.12 Downhole plots of (a) Mg# (Mg/[Mg+Fe];
Chapter 19
1. Figure 19.1 A diagrammatic illustration of the X‐ray fluorescence process in...
2. Figure 19.2 A diagrammatic illustration of X‐ray fluorescence from a sample....
3. Figure 19.3 A XRF spectrum of Stainless Steel 316 with the major element pea...
4. Figure 19.4 Portable XRF analyzer with gas‐filled proportional detector in p...
5. Figure 19.5 A first, truly handheld XRF analyzer from Niton Corporation with...
6. Figure 19.6 Basic internal structure of a HHXRF analyzer.
7. Figure 19.7 Miniature X‐ray tube shown next to a “US quarter” coin.
8. Figure 19.8 Unfiltered (blue) and filtered (red) X‐ray spectra of X‐ray tube...
9. Figure 19.9 Example of radioisotope source capsule for use in HHXRF analyzer...
10. Figure 19.10 Anatomy of Silicon Diode p‐i‐n detector.
11. Figure 19.11 X‐ray spectrum of Certified Reference Material, NIST 2710, soil...
12. Figure 19.12 Selection of commercially available HHXRF analyzers (from left:...
13. Figure 19.13 Screen shots showing analysis of grade SS321 stainless steel.
14. Figure 19.14 Diminishing scatter of test results as function of measurement ...
15. Figure 19.15 Heterogeneity of alloys may adversely affect analytical results...
16. Figure 19.16 3D graph of hypothetical contaminated site (a), and map of cont...
17. Figure 19.17 Soil screening in situ with HHXRF analyzer.
18. Figure 19.18 Typical limits of detection for elements in soil matrix, achiev...
19. Figure 19.19 (a, b) Testing toys for lead with a handheld XRF analyzer.
20. Figure 19.20 Pb200i, Lead in Paint Analyzer from Viken Detection.
21. Figure 19.21 Sixteenth‐century icon from the Bieszczady region of Poland; a ...
Chapter 20
1. Figure 20.1 Chemical investigation of an outcrop with pXRF as employed in mi...
2. Figure 20.2 A typical near‐site setting for pXRF analysis using a portable a...
3. Figure 20.3 Comparison of pXRF analysis for As in soil samples near a Sb dep...
4. Figure 20.4 (a) Comparison between pXRF for soil samples near a W‐Sn deposit...
5. Figure 20.5 Comparison of pXRF and laboratory wavelength dispersive XRF anal...
6. Figure 20.6 Variations of major element composition of soil and source forma...
7. Figure 20.7 Variations of gamma‐ray spectrometry compared to formation litho...
8. Figure 20.8 Unprocessed pXRF analyses for As concentration plotted along the...
9. Figure 20.9 pXRF analyses of komatiites from units associated with nickel su...
10. Figure 20.10 Comparative abundances of U, Th, and Pb in stream sediment samp...
11. Figure 20.11 Distribution of Pb in stream sediment samples in drainage downs...
12. Figure 20.12 LIBS emission spectra acquired on an unprepared surface of dril...
13. Figure 20.13 Calibration curve for Cu derived for Brazilian soils by an arti...
14. Figure 20.14 Principal component (PC) plots for Icelandic volcanic rocks bas...
15. Figure 20.15 Principal component analysis (PCA) score plot (a) and partial l...
16. Figure 20.16 (a) hLIBS emission spectra acquired between 305 and 345 nm for ...
17. Figure 20.17 Composite plot of fpLIBS spectra of suspended particulate matte...
18. Figure 20.18 Broadband LIBS spectrum collected with a hLIBS analyzer for an ...
19. Figure 20.19 Emission spectra acquired by a hLIBS analyzer over a spectral r...
20. Figure 20.20 Emission spectra acquired by a hLIBS analyzer spectra between 2...
21. Figure 20.21 LIBS emission spectra acquired by a hLIBS analyzer over the spe...
22. Figure 20.22 Broadband LIBS emission spectrum for pressed powder pellet acqu...
23. Figure 20.23 (a) Metal‐hosting quartz vein from the MacLellan deposit at Lyn...
24. Figure 20.24 Three‐step schema illustrating the LIBS spectral analysis appro...
Chapter 21
1. Figure 21.1 Left, Sea ice crushed up by pressure on the shore at Cape Flora,...
2. Figure 21.2 Left, manuscripts MS M.588 and MS M.585. Purchased for J. Pierpo...
3. Figure 21.3 Left, FORS 8°/8° probe head used to acquire reflectance spectra ...
4. Figure 21.4 Left, block book PML10. Purchased with the Bennett collection, 1...
5. Figure 21.5 Left, Katsushika Hokusai (Japanese, 1760–1849). View of Fuji fro...
6. Figure 21.6 FTIR spectra of a PE reference sample collected with several acq...
7. Figure 21.7 FTIR spectra of a PE historical bottle collected with several ac...
8. Figure 21.8 Left, from top to bottom, raw ER spectra obtained from the mediu...
9. Figure 21.9 Raw ER spectrum obtained from the surface of the “Accordion” fab...
Chapter 22
1. Figure 22.1 Multi‐phased tower in Monterubiaglio.
2. Figure 22.2 (a) (left) of lower mortar analysis locations marked with arrows...
3. Figure 22.3 Scores plot of XRF spectral data for the upper and lower mortars...
4. Figure 22.4 High‐voltage XRF spectra of lower mortar and upper mortar.
5. Figure 22.5 Scores plot of XRF spectral data for the lower tower mortar and ...
6. Figure 22.6 Scores plot of XRF spectral data for the lower tower mortar and ...

List of Contributors

W. Russ Algar
Department of Chemistry
University of British Columbia
Vancouver
British Columbia
Canada

Eva Mariasole Angelin
Department of Conservation and Restoration and LAQV‐REQUIMTE
NOVA School of Science and Technology NOVA University Lisbon
2829‐516 Monte da Caparica
Portugal

Elena Basso
Department of Scientific Research
The Metropolitan Museum of Art
New York
NY, USA

Krzysztof Bernard Beć
Institute of Analytical Chemistry and Radiochemistry
Leopold–Franzens University
Innrain 80‐82
CCB‐Center for Chemistry and Biomedicine
Innsbruck
Austria

Xiaoyun Chen
Analytical Science
Core R&D
Dow Chemical
Midland
MI, USA

Richard A. Crocombe
Crocombe Spectroscopic Consulting
Winchester
MA, USA

Costanza Cucci
“Nello Carrara” Institute of Applied Physics ‐ National Research Council (IFAC‐CNR)
Via Madonna del Piano 10
50019 Sesto Fiorentino (Florence)
Italy

A. Culka
Institute of Geochemistry,
Mineralogy and Mineral Resources
Charles University
Faculty of Science
Prague 2
Czech Republic

David DiGregorio
Hazardous Materials Emergency Response
Massachusetts Department of Fire Services
Stow
MA, USA

Mary Kate Donais
Saint Anselm College
Manchester
NH, USA

H.G.M. Edwards
Centre for Astrobiology and Extremophiles Research
School of Chemistry and Biosciences
Faculty of Life Sciences
University of Bradford
Bradford
West Yorkshire
UK

Graig M. Gardner
Rockley Photonics
Pasadena
CA, USA

Justyna Grabska
Institute of Analytical Chemistry and Radiochemistry
Leopold–Franzens University
Innrain 80‐82
CCB‐Center for Chemistry and Biomedicine
Innsbruck
Austria

Robert L. Green
908 Devices Inc
Boston
MA, USA

Michael Hargreaves
Rigaku Analytical Devices Inc.
Wilmington
MA, USA

Russell S. Harmon
Department of Marine
Earth & Atmospheric Sciences
North Carolina State University
Raleigh
NC, USA

Uwe Hoffmann
nir‐tools
Essen
Germany

Christian Wolfgang Huck
Institute of Analytical Chemistry and Radiochemistry
Leopold–Franzens University
Innrain 80‐82
CCB‐Center for Chemistry and Biomedicine
Innsbruck
Austria

J. Jehlička
Institute of Geochemistry,
Mineralogy and Mineral Resources
Charles University
Faculty of Science
Prague 2
Czech Republic

Monica Joshi
Department of Chemistry
West Chester University of Pennsylvania
West Chester
PA, USA

Ravi Kalyanaraman
Bristol Myers Squibb
New Brunswick
NJ, USA

Brooke W. Kammrath
Department of Forensic Science
Henry C. Lee College of Criminal Justice
and Forensic Sciences
University of New Haven
West Haven
CT, USA

and

Henry C. Lee Institute of Forensic Science
West Haven
CT, USA

Ian Christopher Lau
CSIRO Minerals Resources
Australian Resources Research Centre
Kensington
WA
Australia

Carsten Laukamp
CSIRO Minerals Resources
Australian Resources Research Centre
Kensington
WA
Australia

Pauline E. Leary
Federal Resources
Stevensville
MD, USA

Lisa M. Lee
Thermo Fisher Scientific
Tewksbury
MA, USA

Monica LeGras
CSIRO Minerals Resources
Australian Resources Research Centre
Kensington
WA
Australia

Bruno Lemière
BRGM
Orleans
France

Felicity Meyer
TeakOrigin, Inc.
Waltham
MA, USA

Ellen V. Miseo
TeakOrigin, Inc.
Waltham
MA, USA

Zhenbin Niu
Dow Performance Silicones
Dow Chemical
Midland
MI, USA

William J. Peveler
School of Chemistry
University of Glasgow
Joseph Black Building
University Avenue
Glasgow
UK

Frank Pfeifer
Department of Physical Chemistry
University of Duisburg‐Essen
Essen
Germany

Marcello Picollo
“Nello Carrara” Institute of Applied Physics ‐ National Research Council (IFAC‐CNR)
Via Madonna del Piano 10
50019 Sesto Fiorentino (Florence)
Italy

Stanislaw Piorek
Rigaku Analytical Devices
Wilmington
MA, USA

Federica Pozzi
Department of Scientific Research
The Metropolitan Museum of Art
New York
NY, USA

Mark A. Rickard
Safety & Construction
DuPont de Nemours, Inc.
Wilmington
DE, USA

John A. Reffner
John Jay College of Criminal Justice
New York
NY, USA

Adriana Rizzo
Department of Scientific Research
The Metropolitan Museum of Art
New York
NY, USA

Christina S. Robb
The Connecticut Agricultural Experiment Station
New Haven
CT, USA

James Ryan
TeakOrigin, Inc.
Waltham
MA, USA

Susana França de Sá
Department of Conservation and Restoration and LAQV‐REQUIMTE
NOVA School of Science and Technology NOVA University Lisbon
2829‐516 Monte da Caparica
Portugal

Alan C. Samuels
US Army Combat Capabilities Development Command
Chemical Biological Center
Aberdeen Proving Ground
MD, USA

Suzanne K. Schreyer
Rigaku Analytical Devices
Wilmington
MA, USA

John A. Seelenbinder
PointIR Consulting LLC
Watertown
CT, USA

Heinz W. Siesler
Department of Physical Chemistry
University of Duisburg‐Essen
Essen
Germany

Peter Vandenabeele
Gent University
Gent
Belgium

Hui Yan
School of Biotechnology
Jiangsu University of Science and Technology
Zhenjiang
China

Lin Zhang
Thermo Fisher Scientific
Tewksbury
MA, USA