Portable Spectroscopy and Spectrometry, Volume 2, Applications E-Book
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- Herausgeber: John Wiley & Sons
- Kategorie: Wissenschaft und neue Technologien
- Sprache: Englisch
The most comprehensive resource available on the many applications of portable spectrometers, including material not found in any other published work Portable Spectroscopy and Spectrometry: Volume Two is an authoritative and up-to-date compendium of the diverse applications for portable spectrometers across numerous disciplines. Whereas Volume One focuses on the specific technologies of the portable spectrometers themselves, Volume Two explores the use of portable instruments in wide range of fields, including pharmaceutical development, clinical research, food analysis, forensic science, geology, astrobiology, cultural heritage and archaeology. Volume Two features contributions by a multidisciplinary team of experts with hands-on experience using portable instruments in their respective areas of expertise. Organized both by instrumentation type and by scientific or technical discipline, 21 detailed chapters cover various applications of portable ion mobility spectrometry (IMS), infrared and near-infrared (NIR) spectroscopy, Raman and x-ray fluorescence (XRF) spectroscopy, smartphone spectroscopy, and many others. Filling a significant gap in literature on the subject, the second volume of Portable Spectroscopy and Spectrometry: * Features a significant amount of content published for the first time, or not available in existing literature * Brings together work by authors with assorted backgrounds and fields of study * Discusses the central role of applications in portable instrument development * Covers the algorithms, calibrations, and libraries that are of critical importance to successful applications of portable instruments * Includes chapters on portable spectroscopy applications in areas such as the military, agriculture and feed, hazardous materials (HazMat), art conservation, and environmental science Portable Spectroscopy and Spectrometry: Volume Two is an indispensable resource for developers of portable instruments in universities, research institutes, instrument companies, civilian and government purchasers, trainers, operators of portable instruments, and educators and students in portable spectroscopy courses.
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Veröffentlichungsjahr: 2021
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Table of Contents
Cover
Title Page
Copyright
Dedication
List of Contributors
Foreword
Preface for Volume 2
Acknowledgements
1 The Role of Applications in Portable Spectroscopy
1.1 Introduction
1.2 The Evolution of Applications
1.3 What Defines an Application?
1.4 The Return on Investment for an Application
1.5 Preparing Samples in the Field
1.6 The Commercial Success of a Portable Spectrometer
1.7 Conclusions and Future Applications
References
2 Identification and Confirmation Algorithms for Handheld Analyzers
2.1 Introduction
2.2 Data Collection
2.3 Data Conditioning
2.4 Types of Algorithms
2.5 Display of Algorithm Results
2.6 Computational Considerations
2.7 Performance Characterization
2.8 Conclusion
References
3 Library and Method Development for Portable Instrumentation
3.1 Introduction
3.2 Instrument Use Overview
3.3 Library Development
3.4 Qualitative Model Development
3.5 Library Build
3.6 Case Study: Building a Polymorph Library
3.7 Case Study: Counterions and Effect on Selectivity
3.8 Case Study: Effect of Moisture on Peaks of Ammonium Nitrate
3.9 Case Study: Selectivity in an Explosive Sublibrary
3.10 Quantitative Method Development
3.11 Building Meaningful Predictive Models
3.12 Case Study: Prediction of Protein Levels in Flour Samples
3.13 Summary
References
4 Applications of Portable Optical Spectrometers in the Chemical Industry
4.1 Introduction
4.2 Review of Industrial Applications
4.3 In‐Depth Examples
4.4 Conclusions and Prospects
References
Notes
5 The Value of Portable Spectrometers for the Analysis of Counterfeit Pharmaceuticals
5.1 Introduction
5.2 Field Analytical Spectroscopy Methods
5.3 Deployed Systems
5.4 The Future
Acknowledgments
References
6 Forensic Applications of Portable Spectrometers
6.1 Breath Alcohol Testing
6.2 White‐Powder Attacks
6.3 Illicit Drugs
6.4 Counterfeit Drugs
6.5 Explosives
6.6 Clandestine Labs
6.7 Ignitable Liquids
6.8 Future
6.9 Conclusions
Acknowledgments
References
7 Military Applications of Portable Spectroscopy
7.1 Introduction
7.2 Visible/Near‐Infrared Hyperspectral Imaging for Bulk Explosive Material Detection and Camouflage Defeat Applications
7.3 Infrared Spectroradiometry for Remote Hazardous Vapor Detection and Early Warning
7.4 Infrared and Raman Spectroscopy for Condensed Phase Analysis (Energetics, Chemical Agents, Biological Agents)
7.5 Raman Spectroscopy for Surface Contamination Detection
7.6 Raman Spectroscopy for Presumptive Biological Hazard Classification and Early Warning of a Biowarfare Agent Attack
7.7 Fluorescence Spectroscopy as a Biological Detection “Trigger”
7.8 Networked Multimodal Sensors and Data Analytics and the Future
References
8 Applications of Ion Mobility Spectrometry
8.1 Introduction
8.2 Applications
8.3 Conclusion
References
9 Portable Spectroscopy in Hazardous Materials Response
9.1 The Hazmat Clinician
9.2 Defining the Mission: Meeting with the IC
9.3 Hazmat Huddle or Pre‐Entry Brief
9.4 HPMS
9.5 Raman Spectroscopy
9.6 Fourier‐Transform Infrared Spectroscopy (FT‐IR)
9.7 IMS
9.8 GC–MS
9.9 Colorimetrics
9.10 Warranties and Reachback
9.11 Pitfalls
9.12 Complimentary Technologies
9.13 An Introduction to the Scientific Working Group for the Analysis of Seized Drugs (SWGDRUG)
9.14 SWGDRUG Recommendations: How They Related to the Hazmat Field
9.15 Ancillary Equipment
References
Note
10 Toward Clinical Applications of Smartphone Spectroscopy and Imaging
10.1 Smartphone Imaging and Spectroscopy Capabilities: An Overview
10.2 Clinical Biomarkers Targeted for the Smartphone
10.3 Toward Clinical Applications of the Smartphone in Low‐Cost and Point‐of‐Care Settings
10.4 Toward Clinical Applications in Primary Care or Pathology Laboratory Settings
10.5 Microscopy and Imaging on the Smartphone and the Potential Clinical Applications
10.6 Optical Measurements with Smartphones in the Clinic: An Outlook
References
11 Applications of Portable and Handheld Infrared Spectroscopy
11.1 Rapid Response
11.2 Dispersed Samples
11.3 Nondestructive Testing
11.4 Conclusion
References
12 Spectra Transfer Between Benchtop Fourier‐Transform Near‐Infrared and Miniaturized Handheld Near‐Infrared Spectrometers
12.1 Introduction
12.2 Experimental Details
12.3 Results and Discussion
12.4 Summary of Transfer Strategy
12.5 Conclusions
References
13 Applications of Handheld Near‐Infrared Spectrometers
13.1 Introduction
13.2 Instrumentation
13.3 Applications
13.4 Qualitative Applications of Handheld NIR Spectrometers
13.5 Quantitative Analyses with Handheld NIR Spectrometers
13.6 Conclusions
Acknowledgments
References
14 X‐Ray, LIBS, NMR, and MS Applications in Food, Feed, and Agriculture
14.1 Introduction
14.2 Applications of Transportable Spectroscopy and Spectrometry in Food, Feed, and Agriculture
14.3 Current Developments, Remaining Challenges, and Future Prospects
14.4 Concluding Remarks
References
15 Portable Near‐Infrared Spectroscopy in Food Analysis
15.1 Introduction
15.2 Spectroscopy
15.3 Analysis, Sampling, and Detection Limits
15.4 Use of Portable Near‐Infrared Instruments in Food Analysis
15.5 Summary
References
Note
16 Handheld Raman, SERS, and SORS
16.1 Introduction
16.2 Raman Spectroscopy: Sampling Techniques, Technologies, and Considerations
16.3 Handheld Raman Devices
16.4 Sample Considerations
16.5 Usability Considerations
16.6 Surface‐Enhanced Raman Spectroscopy (SERS)
16.7 Spatially Offset Raman Spectroscopy (SORS)
16.8 Standoff
16.9 Technology Combinations
16.10 Leveraging Data
16.11 Military Identification Applications
16.12 Pharmaceuticals
16.13 Narcotics
16.14 Novel Psychoactive Substances (NPS)
16.15 Summary
Acknowledgments
Images
References
17 Portable Raman Spectroscopy in Field Geology and Astrobiology Applications
17.1 Introduction
17.2 Dawn of Portable Raman Spectrometers
17.3 Conclusions
Acknowledgement
References
18 Hyperspectral Proximal Sensing Instruments and Their Applications for Exploration Through Cover
18.1 Introduction
18.2 Field VNIR‐SWIR Sensors
18.3 Field and Laboratory Fourier Transform Infrared Spectrometers
18.4 Hyperspectral Drill Core Sensing
18.5 Data Processing
18.6 Applications
18.7 Summary
Acknowledgements
References
19 Handheld X‐Ray Fluorescence (HHXRF)
19.1 Introduction – X‐Ray Fluorescence
19.2 How Did We Get Here – Evolution of a Handheld XRF Analyzer
19.3 Contemporary HHXRF Analyzer: Construction and Operation
19.4 Calibration Methods
19.5 The Most Important Applications for HHXRF Analyzers
19.6 Remarks on Safety When Using HHXRF
19.7 Summary and Possible Future Developments for HHXRF
References
20 XRF and LIBS for Field Geology
20.1 Introduction
20.2 X‐Ray Fluorescence Spectroscopy (XRF)
20.3 Laser‐Induced Breakdown Spectroscopy (LIBS) for Field Geology
20.4 Current Potential and Future Developments of Field‐Portable XRF and LIBS
References
Notes
21 Portable Spectroscopy for Cultural HeritageApplications and Practical Challenges
21.1 Introduction
21.2 Instrumentation
21.3 Applications to Cultural Heritage Research
21.4 Conclusions
Acknowledgments
References
22 Portable Spectroscopy for On‐Site and In Situ Archaeology Studies
22.1 Introduction
22.2 Molecular and Vibrational Spectroscopic Analysis
22.3 Atomic Spectroscopic Analysis
22.4 Case Study – Characterization of a Multiphased Stone Tower in Monterubliaglio, Umbria (Italy) by Portable X‐ray Fluorescence Spectrometry
22.5 Conclusions
Acknowledgements
References
23 The Future of Portable Spectroscopy
23.1 Introduction
23.2 Optical Spectroscopy
23.3 General Technology Improvements
23.4 Raman Spectrometers
23.5 XRF and LIBS
23.6 GC‐MS and LC‐MS
23.7 Ion Mobility Spectrometry (IMS) and High‐Pressure Mass Spectrometry (HPMS)
23.8 NMR (Relaxometry, or Time‐Domain NMR)
23.9 Hyphenation
23.10 Smartphone Spectrometers
23.11 Spectrometers Embedded in Consumer Goods
23.12 Spectrometers Marketed Directly to Consumers
23.13 Emerging Applications for Portable Spectrometers
23.14 Portable Hyperspectral Imaging
23.15 Biological Analyzers
23.16 Algorithms, Databases, and Calibrations
23.17 Conclusions
Acknowledgements
References
Index
End User License Agreement
List of Tables
Chapter 1
Table 1.1 The applicability of handheld spectroscopic techniques to the analy...
Table 1.2 The names of commercial paints identified by a color‐matching spect...
Table 1.3 Comparing the cost of laboratory‐based versus handheld raw material...
Chapter 2
Table 2.1 List of algorithms that can be used with handheld spectrometers.
Table 2.2 Distance metrics used to assess similarity between a spectrum
x
with...
Table 2.3 An example procedure for developing a statistical inference algorit...
Table 2.4 Number of potential mixture candidates (
N
) as a function of the num...
Chapter 5
Table 5.1 Summary of incidents of falsified medicines causing health damage, ...
Table 5.2 Summary of incidents of falsified medicines causing health damage, ...
Table 5.3 Some considerations for the use of vibrational spectroscopic method...
Table 5.4 Confusion matrix for the HOO‐CV PCA‐CVA results for the IR data of ...
Table 5.5 NIR spectral match correlation values for authentic and counterfeit...
Chapter 6
Table 6.1 Comparison of forensic applications of current portable spectroscop...
Chapter 8
Table 8.1 ETD systems listed on the ACSTL, version 11.2.
Table 8.2 Technical specifications for the Smiths Detection IONSCAN 600.
Chapter 9
Table 9.1 Top 10 bulk chemicals released during transportation in 2017.
Table 9.2 Top 20 chemicals released within the United States.
Table 9.3 OSHA and EPA recommended action levels for first responders based u...
Table 9.4 Effects on the body at various oxygen breathing levels (European In...
Chapter 10
Table 10.1 A nonexhaustive selection of the clinically relevant biomarkers th...
Chapter 11
Table 11.1 A favorable comparison of portable infrared and Raman spectroscopi...
Chapter 12
Table 12.1 Composition (%(v/v) of the investigated three‐component mixture sa...
Table 12.2 Definition of the different spectra sets and their role in the des...
Table 12.3 Comparison of predicted and reference concentrations of cyclohexan...
Table 12.4 Cross‐validation results for the three solvents of the PLS‐1 calib...
Chapter 13
Table 13.1 Comparison of calibration performance for identification of the ge...
Table 13.2 Statistical parameters of SSC (°Brix) in the calibration and test ...
Table 13.3 Statistical parameters for the calibrations based on different var...
Table 13.4 Statistical parameters of the PLS calibrations for the different i...
Table 13.5 Selected statistical parameters of the active ingredient contents ...
Table 13.6 The statistical parameters of the instrument‐specific calibration ...
Table 13.7 Nutritional parameter values calculated for 100 g of dry pasta and...
Table 13.8 Content range and statistical parameters obtained for the individu...
Chapter 15
Table 15.1 Typical limits of detection in mixtures without any sample prepara...
Table 15.2 NIR applications for analysis of fresh produce.
Table 15.3 Portable NIR applications for minimally and moderately processed f...
Chapter 16
Table 16.2 Common synthetic agents and mixture components and applicability f...
Chapter 18
Table 18.1 Technical specifications of selected VNIR‐SWIR field spectrometers...
Table 18.2 Specifications of hyperspectral drill core sensing systems.
Table 18.3 Exchange vectors in rock‐forming minerals and their expression in ...
Chapter 19
Table 19.1 Radioisotope sources in use with portable and HHXRF analyzers.
Table 19.2 Typical specifications and features of the contemporary HHXRF anal...
Table 19.3 Example of limits of detection in alloys achievable with HHXRF ana...
Table 19.4 Limits of detection (LODs) for elements typically in electronic pr...
Chapter 20
Table 20.1 Performance comparison of
pXRF
and
hLIBS
(Z = atomic number).
Chapter 23
Table 23.1 Spectral ranges for optical (absorption and reflectance) instrumen...
Table 23.2 Possible portable dual‐technology (“hyphenated”) instruments.
Table 23.3 “Desired applications” for spectrometers marketed directly to cons...
Table 23.4 Some commercially available small and handheld hyperspectral imagers....
Table 23.5 Possible application areas for low‐cost portable and handheld spec...
List of Illustrations
Chapter 1
Figure 1.1 A successful portable spectroscopy platform must extend beyond th...
Figure 1.2 The typical cycle of product and application developments.
Figure 1.3 The evolution of portable XRF spectroscopy applications. The firs...
Figure 1.4 The evolution of portable Raman spectroscopy applications. This s...
Figure 1.5 A flowchart for the development of a spectroscopic analysis appli...
Figure 1.6 Top left: A small, low‐cost color‐matching spectrometer, marketed...
Figure 1.7 Smiths Detection HazmatID Elite portable FT‐IR, which uses large ...
Figure 1.8 Comparing the workflows for laboratory‐based (a) and handheld (b)...
Figure 1.9 DetectaChem's consumable card. The swipe patch is at the top cent...
Figure 1.10 For a portable spectrometer product to be successful, a develope...
Figure 1.11 As component costs are reduced, consumer‐based drivers influence...
Chapter 2
Figure 2.1 System level block diagram representing major algorithm functions...
Figure 2.2 Magnesium stearate verification example comparing the impact of m...
Figure 2.3 Overlay of dimethyl sulfoxide and sodium phosphate dibasic Raman ...
Figure 2.4 Raman spectrum bright/dark scan pairs of polystyrene collected un...
Figure 2.5 Final, dark subtracted, Raman spectra collected under different a...
Figure 2.6 Simulated vibrational spectra, plotted as signal intensity versus...
Figure 2.7 Visualizing the correlation coefficient (HQI =
r
) between the unk...
Figure 2.8 Effect of fitting one component at a time. (a) Spectra of the mea...
Figure 2.9 Identification algorithm using statistical inference. (a) Raman s...
Chapter 3
Figure 3.1 Model development cycle overview.
Figure 3.2 Comparison of ranitidine Form 1 and 2 spectra.
Figure 3.3 Spectral overlay of Zantac and ranitidine Form 2 to show similar ...
Figure 3.4 Example of anionic forms of potassium salts.
Figure 3.5 Comparison of spectra for nitrate forms of calcium and potassium ...
Figure 3.6 Comparison of ammonium nitrate spectra and the peak broadening ef...
Figure 3.7 Correlation map of common explosives and precursors to highlight ...
Figure 3.8 Funneling of data through preprocessing and data visualization pr...
Figure 3.9 Principal component plot shows clusters from contaminants and fee...
Figure 3.10 Principal component plot gives clusters that indicate variabilit...
Figure 3.11 Spectra of wheat samples with varying protein levels from instru...
Figure 3.12 PLS regression results for protein in wheat with calibration and...
Figure 3.13 Residual analysis of protein in wheat for calibration and valida...
Chapter 4
Figure 4.1 Pictures of the online FTIR from two different angles.
Figure 4.2 Reference spectra of biaxially oriented polypropylene (BOPP), pol...
Figure 4.3 Correlation between XRF coat weight (pounds/ream) and coat weight...
Figure 4.4 Top: overlay of F1 and F2 coating spectrum, and their difference ...
Figure 4.5 Post‐cure monitoring of the SiH response in a static film. Spectr...
Figure 4.6 Schematic reaction between water and isocyanates to form polyurea...
Figure 4.7 Pictures of various geometries of MicroNIR sampling: (a) from bot...
Figure 4.8 Selected reaction spectra from Run 1. Top panel: the raw spectra;...
Figure 4.9 Overlay of Run 1 baseline (orange) at 1300 nm (without preprocess...
Figure 4.10 Comparison of reaction kinetics of the two foaming reactions bas...
Figure 4.11 A B&W Tek i‐Raman Plus instrument is used to monitor a semi‐batc...
Figure 4.12 Real‐time concentration profiles of the two co‐monomers and thei...
Figure 4.13 A picture of the hydrosilylation reaction carried out in a Mettl...
Chapter 5
Figure 5.1 Counterfeit Viagra pills on the left (top and bottom) and authent...
Figure 5.2 The tablet on the left is an illegal imitation (substandard) of t...
Figure 5.3 IR spectra of the outside packaging of branded (genuine) and gene...
Figure 5.4 (a) The average of 9 IR spectra of the core of 3 authentic tablet...
Figure 5.5 (a) Spectral overlay of the average of 9 IR spectra of the core o...
Figure 5.6 3‐D score plot of IR spectra (auto scaled) from counterfeit and a...
Figure 5.7 The average Raman spectra of two different authentic product samp...
Figure 5.8 (a) Spectral overlay of the average of nine Raman spectra of the ...
Figure 5.9 Raman spectra from a portable spectrometer of counterfeit and aut...
Figure 5.10 3‐D score plot of Raman spectra (auto scaled) from counterfeit a...
Figure 5.11 PCA‐CVA HOO‐CV estimated error rate displayed as a function of t...
Figure 5.12 The spectra on the left show the unprocessed raw data from multi...
Figure 5.13 PCA score plot of the SNV‐D2 NIR spectral data of authentic 75‐m...
Figure 5.14 PCA score plot of authentic and counterfeit capsules from portab...
Figure 5.15 PCA score plot for authentic tablets (tablet A under unstressed ...
Figure 5.16 Chromatograms from portable GC–MS of authentic and counterfeit p...
Figure 5.17 Chromatograms of a counterfeit pharmaceutical analyzed at the sa...
Figure 5.18 Chromatograms of a counterfeit tablet analyzed at different head...
Figure 5.19 Representative chromatogram of authentic tablet (top) along with...
Figure 5.20 Spectral overlay of the average of nine Raman spectra of the cor...
Figure 5.21 (top) Chromatogram, (middle) mass spectrum of illicit drug produ...
Figure 5.22 Behind the counter of an unregulated medicine outlet in Africa....
Figure 5.23 Behind the counter of an unregulated medicine outlet in Africa....
Figure 5.24 Vials of meningitis vaccine found in Niger in 2015 had their exp...
Figure 5.25 Falsified meningitis vaccine reported from Niger in 2017, in pro...
Figure 5.26 Mapping the supply chain of falsified Avastin. Reproduced by per...
Chapter 6
Figure 6.1 Wigmore and Langille's (2009) table showing the six generations o...
Figure 6.2 The chemical reactions used in early breath alcohol devices, show...
Figure 6.3 Drunkometer product introduction at the Indiana State Fair, 1934....
Figure 6.4 Dorothy Brengel helps W.D. Foden, Chairman of Statler Safety Comm...
Figure 6.5 IR spectra of Bacillus anthracis (top) and an infant baby formula...
Figure 6.6 IR spectra of acetaminophen (top), fentanyl citrate (middle), and...
Figure 6.7 Mass spectra of heroin collected on (a) a field portable ion trap...
Figure 6.8 Chromatograms collected by a field portable GC‐MS of light (blue)...
Chapter 7
Figure 7.1 Characteristics of a chemical vapor plume in the scene of a remot...
Figure 7.2 FirstDefender portable Raman spectrometer and TruDefender portabl...
Figure 7.3 Ultraviolet Raman spectroscopy for the detection of surface conta...
Figure 7.4 The Resource‐Effective Biological Sensor consists of an aerosol c...
Figure 7.5 The FLIR IBAC (left) [20] and TacBio (right) [21] bioaerosol “tri...
Chapter 8
Figure 8.1 Schematic of drift tube IMS where the sample is brought in with a...
Figure 8.2 Ion mobility spectrum of two‐component sample.
Figure 8.3 Images of the M8A1 (a), M22 ACADA (b) CAM in use (c), ICAM (d)....
Figure 8.4 The LCD 3. 3 (a) and the LCD 3.3 (b) as worn hands‐free by a mili...
Figure 8.5 ACSTL Approved and Grandfathered Technology Explosive Trace Detec...
Chapter 9
Figure 9.1 Hazmat Communications board on the scene to keep all personnel in...
Figure 9.2 Hazmat risks of concern.
Figure 9.3 Categorization by SWGDRUG based upon technology selectivity.
Figure 9.4 Hierarchy of SWGDRUG‐recommended method categories.
Chapter 10
Figure 10.1 (a) Schematic of a CMOS smartphone camera showing the key compon...
Figure 10.2 (a) Possible optical measures made by a smartphone including abs...
Figure 10.3 Common target biomarker detection schemes. (a) Lateral flow assa...
Figure 10.4 (a) A simple UV LED and camera trigger for fluorescent LFA imagi...
Figure 10.5 (a) A smartphone peripheral for analyzing HSA in urine with fluo...
Figure 10.6 (a) The “Smart Cup” in exploded view and assembled. A close‐up o...
Figure 10.7 (a) (i) The TRI system using a smartphone, laser diode, and grat...
Figure 10.8 (a) Smartphone‐based imaging and cell counting using QD‐based la...
Chapter 11
Figure 11.1 Handheld measurement of TPH in soil (a) and validation data comp...
Figure 11.2 Results by Maurer et al. of SIMCA analysis showing the classific...
Figure 11.3 Nondestructive measurement of thermal damage on a composite part...
Figure 11.4 Classification of five different acrylic coatings using a partia...
Figure 11.5 Diffuse reflectance spectra measured nondestructively of wall pa...
Chapter 12
Figure 12.1 The spectrometers involved in the spectra transfer procedure. (a...
Figure 12.2 Comparison of NIR transmission spectra (path length 2 mm) measur...
Figure 12.3 Generation and application of the transfer matrix
in the PDS p...
Figure 12.4 Generation and application of the transfer matrix
in the PDS p...
Figure 12.5 (a) PDS window assignment matrix for the transfer of the spectra...
Figure 12.6 (a) 10 transfer (black) and 15 reference (green) spectra measure...
Figure 12.7 SEP at the individual target data points depending on the three ...
Figure 12.8 Overlay of a spectrum of a liquid mixture of cyclohexane/benzene...
Figure 12.9 Measured/predicted plots of the PLS‐1 models for the three compo...
Figure 12.10 Selected original spectra of PE (blue), PP (green), and PVC (ma...
Figure 12.11 Overlay of the spectrum of a polyethylene sample measured on th...
Figure 12.12 Spectra of all polymer classes measured on the target instrumen...
Figure 12.13 Mahalanobis distances for the PCA model (for four factors) deve...
Chapter 13
Figure 13.1 The optical schemes of the handheld NIR spectrometers used for t...
Figure 13.2 Rapid identification of the material utilized for the manufactur...
Figure 13.3 NIR spectra of selected representatives of the investigated text...
Figure 13.4 Identification of cotton contaminations by difference spectrosco...
Figure 13.5 3D PCA score plots based on the calibration spectra of the five ...
Figure 13.6 Sample presentation for a Radix Pseudostellariae specimen.
Figure 13.7 Raw NIR spectra of the Radix Pseudostellariae calibration set.
Figure 13.8 Investigated vegetables (a) cucumber, (b) cherry tomatoes, and (...
Figure 13.9 Raw NIR spectra (a), first derivative + SNV pretreated and trunc...
Figure 13.10 Experimental measurement setup (a), diffuse reflection spectra ...
Figure 13.11 Sample presentation for the measurement of diffuse reflection N...
Figure 13.12 The raw NIR spectra of the calibration set of the investigated ...
Figure 13.13 The distribution of the 20 wavelength variables selected by CAR...
Figure 13.14 Actual/predicted scatter plot of the CARS‐PLS calibration for S...
Figure 13.15 NIR spectra of caryophylli flos, (a) raw data, (b) pretreated b...
Figure 13.16 Wavelength variables selected for the calibration of eugenol, b...
Figure 13.17 Reference versus predicted scatter plots for the calibration, c...
Figure 13.18 Sample presentation geometry for the measurements of the pharma...
Figure 13.19 NIR spectra of sample #1 measured with the four different handh...
Figure 13.20 Offset NIR spectra of the five pure ingredients recorded with t...
Figure 13.21 Source and detector geometry of the Phazir NIR spectrometer (ri...
Figure 13.22 Spectral changes observable in differently diesel‐contaminated ...
Figure 13.23 NIR spectra of diesel‐, oil‐, and gasoline‐contaminated (app. 3...
Figure 13.24 3D PCA score plot derived from the second derivative NIR spectr...
Figure 13.25 Second derivative NIR spectra of oil‐contaminated soil type 2.1...
Figure 13.26 Actual versus predicted cross‐validation plot of the PLS calibr...
Figure 13.27 The different particle shapes of the investigated pasta (a) and...
Figure 13.28 The sequence of spectra pretreatments before model development ...
Figure 13.29 Scatter plots of predicted versus actual content of the respect...
Chapter 14
Figure 14.1 XRF spectrum of 1% lead in chocolate obtained with the portable ...
Figure 14.2 Comparison between the response from a portable LIBS system at 7...
Figure 14.3 Representative laser‐induced breakdown spectroscopy (LIBS) spect...
Figure 14.4 Measurements in the field on entire kiwifruits attached to the t...
Figure 14.5 Negative ion mode MS/MS of
m
/
z
747 in
P. aeruginosa
and
m
/
z
721 ...
Figure 14.6 In situ analysis of standard model compounds in an artificial; (...
Chapter 15
Figure 15.1 Blueberry muffin illustrating the heterogeneity of the sample as...
Figure 15.2 Structure of typical carotenoids found in foods illustrating the...
Figure 15.3 (a) Mid‐infrared spectrum of sucrose illustrating the sharp well...
Figure 15.4 Spectrum of sucrose from 375 to 2500 nm showing the substantial ...
Chapter 16
Figure 16.1 (From top left) B&W TEK (Tactic ID 1064), Agilent (Resolve), Pen...
Figure 16.2 Impact of different laser excitations on causing fluorescence....
Figure 16.3 SERS spectra of synthetic cannabinoid and fentanyl derivatives (...
Figure 16.4 Top: Thermo Scientific Type‐H SERS test kit.Bottom: Metrohm ...
Figure 16.5 Comparison of conventional backscattering Raman spectroscopy and...
Figure 16.6 Tilting the incident laser beam facilitates simultaneous capabil...
Figure 16.7 Agilent Raman SORS spectrometers – resolve highlighting the abil...
Figure 16.8 Pendar Technologies X10 standoff handheld Raman spectrometer, hi...
Figure 16.9 Metrohm MIRA handheld Raman spectrometer and accessories, highli...
Figure 16.10 Gemini Analyzer, highlighting Raman and FT‐IR measurement modes...
Figure 16.11 Rigaku CQL ResQ and DetectaChem test kit and result.
Figure 16.12 Rigaku CQL ResQ “4C” result monitoring.
Figure 16.13 Raman spectra of some common explosives. (TATP, triacetone trip...
Figure 16.14 Raman spectra of common explosive precursors and ingredients (7...
Figure 16.15 Handheld Raman instrument measurement homemade explosive (TATP)...
Figure 16.16 Left: Handheld Raman device verifying the contents of opaque co...
Figure 16.17 Raman spectra of several sugars using 785 nm excitation.
Figure 16.18 Authentic Viagra spectrum, sildenafil citrate, titanium dioxide...
Figure 16.19 Authentic Viagra spectrum (785 nm), authentic Viagra spectrum (...
Figure 16.20 Raman spectra of common narcotics using 785 nm excitation.
Figure 16.21 A B&WTek 1064 nm excitation TacticID identifying a brown‐colore...
Figure 16.22 The result from a handheld Raman spectrometer after scanning a ...
Figure 16.23 Raman spectra of cathinones using 785 nm excitation.
Figure 16.24 Raman spectra of several synthetic cannabinoids using 785 nm ex...
Figure 16.25 A handheld Raman instrument (TruNarc) identifying two fentanyl ...
Figure 16.26 Raman spectra of several fentanyl derivatives using 785 nm exci...
Chapter 17
Figure 17.1 Examples of miniaturized Raman spectrometers. Bruker Bravo (a), ...
Figure 17.2 Examples of analytical applications. Secondary sulfates at Valac...
Chapter 18
Figure 18.1 Reflectance spectra of major rock‐forming minerals in the 380–14...
Figure 18.2 VNIR‐SWIR reflectance spectra of dry kaolinite and wet kaolinite...
Figure 18.3 Examples for measuring surface samples in the field using a Terr...
Figure 18.4 Reflectance spectra of quartz–kaolin mixtures in the 2000–3333 n...
Figure 18.5 MIR to FIR reflectance spectra of mixtures of kaolin standard KG...
Figure 18.6 A sample with porphyric texture (referred to as tonalite) was sc...
Figure 18.7 Reflectance spectrum of a rock sample containing carbonate (calc...
Figure 18.8 Left: Hull‐quotient removed, stacked reflectance spectra of (fro...
Figure 18.9 (a) wt.% Fe (from pXRF) and Fe‐(oxyhydr‐)oxide (Fe‐Ox) abundance...
Figure 18.10 Examples of spectral features for regolith sample kaolinites, w...
Figure 18.11 Geochemical indices calculated from whole‐rock geochemistry (
x
‐...
Figure 18.12 Downhole plots of (a) Mg# (Mg/[Mg+Fe];
Chapter 19
Figure 19.1 A diagrammatic illustration of the X‐ray fluorescence process in...
Figure 19.2 A diagrammatic illustration of X‐ray fluorescence from a sample....
Figure 19.3 A XRF spectrum of Stainless Steel 316 with the major element pea...
Figure 19.4 Portable XRF analyzer with gas‐filled proportional detector in p...
Figure 19.5 A first, truly handheld XRF analyzer from Niton Corporation with...
Figure 19.6 Basic internal structure of a HHXRF analyzer.
Figure 19.7 Miniature X‐ray tube shown next to a “US quarter” coin.
Figure 19.8 Unfiltered (blue) and filtered (red) X‐ray spectra of X‐ray tube...
Figure 19.9 Example of radioisotope source capsule for use in HHXRF analyzer...
Figure 19.10 Anatomy of Silicon Diode p‐i‐n detector.
Figure 19.11 X‐ray spectrum of Certified Reference Material, NIST 2710, soil...
Figure 19.12 Selection of commercially available HHXRF analyzers (from left:...
Figure 19.13 Screen shots showing analysis of grade SS321 stainless steel.
Figure 19.14 Diminishing scatter of test results as function of measurement ...
Figure 19.15 Heterogeneity of alloys may adversely affect analytical results...
Figure 19.16 3D graph of hypothetical contaminated site (a), and map of cont...
Figure 19.17 Soil screening in situ with HHXRF analyzer.
Figure 19.18 Typical limits of detection for elements in soil matrix, achiev...
Figure 19.19 (a, b) Testing toys for lead with a handheld XRF analyzer.
Figure 19.20 Pb200i, Lead in Paint Analyzer from Viken Detection.
Figure 19.21 Sixteenth‐century icon from the Bieszczady region of Poland; a ...
Chapter 20
Figure 20.1 Chemical investigation of an outcrop with
pXRF
as employed in mi...
Figure 20.2 A typical near‐site setting for
pXRF
analysis using a portable a...
Figure 20.3 Comparison of
pXRF
analysis for As in soil samples near a Sb dep...
Figure 20.4 (a) Comparison between pXRF for soil samples near a W‐Sn deposit...
Figure 20.5 Comparison of
pXRF
and laboratory wavelength dispersive XRF anal...
Figure 20.6 Variations of major element composition of soil and source forma...
Figure 20.7 Variations of gamma‐ray spectrometry compared to formation litho...
Figure 20.8 Unprocessed
pXRF
analyses for As concentration plotted along the...
Figure 20.9
pXRF
analyses of komatiites from units associated with nickel su...
Figure 20.10 Comparative abundances of U, Th, and Pb in stream sediment samp...
Figure 20.11 Distribution of Pb in stream sediment samples in drainage downs...
Figure 20.12 LIBS emission spectra acquired on an unprepared surface of dril...
Figure 20.13 Calibration curve for Cu derived for Brazilian soils by an arti...
Figure 20.14 Principal component (PC) plots for Icelandic volcanic rocks bas...
Figure 20.15 Principal component analysis (PCA) score plot (a) and partial l...
Figure 20.16 (a)
hLIBS
emission spectra acquired between 305 and 345 nm for ...
Figure 20.17 Composite plot of
fpLIBS
spectra of suspended particulate matte...
Figure 20.18 Broadband LIBS spectrum collected with a
hLIBS
analyzer for an ...
Figure 20.19 Emission spectra acquired by a
hLIBS
analyzer over a spectral r...
Figure 20.20 Emission spectra acquired by a
hLIBS
analyzer spectra between 2...
Figure 20.21 LIBS emission spectra acquired by a
hLIBS
analyzer over the spe...
Figure 20.22 Broadband LIBS emission spectrum for pressed powder pellet acqu...
Figure 20.23 (a) Metal‐hosting quartz vein from the MacLellan deposit at Lyn...
Figure 20.24 Three‐step schema illustrating the LIBS spectral analysis appro...
Chapter 21
Figure 21.1 Left,
Sea ice crushed up by pressure on the shore at Cape Flora
,...
Figure 21.2 Left, manuscripts MS M.588 and MS M.585. Purchased for J. Pierpo...
Figure 21.3 Left, FORS 8°/8° probe head used to acquire reflectance spectra ...
Figure 21.4 Left, block book PML10. Purchased with the Bennett collection, 1...
Figure 21.5 Left, Katsushika Hokusai (Japanese, 1760–1849).
View of Fuji fro
...
Figure 21.6 FTIR spectra of a PE reference sample collected with several acq...
Figure 21.7 FTIR spectra of a PE historical bottle collected with several ac...
Figure 21.8 Left, from top to bottom, raw ER spectra obtained from the mediu...
Figure 21.9 Raw ER spectrum obtained from the surface of the “Accordion” fab...
Chapter 22
Figure 22.1 Multi‐phased tower in Monterubiaglio.
Figure 22.2 (a) (left) of lower mortar analysis locations marked with arrows...
Figure 22.3 Scores plot of XRF spectral data for the upper and lower mortars...
Figure 22.4 High‐voltage XRF spectra of lower mortar and upper mortar.
Figure 22.5 Scores plot of XRF spectral data for the lower tower mortar and ...
Figure 22.6 Scores plot of XRF spectral data for the lower tower mortar and ...
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Portable Spectroscopy and Spectrometry 2
Applications
Edited by
Richard A. CrocombeCrocombe Spectroscopic ConsultingWinchester,MA, USA
Pauline E. LearyFederal ResourcesStevensville,MD, USA
Brooke W. KammrathDepartment of Forensic ScienceHenry C. Lee College of Criminal Justice and Forensic SciencesUniversity of New HavenWest Haven,CT, USA
and
Henry C. Lee Institute of Forensic ScienceWest HavenCT, USA
This edition first published 2021© 2021 John Wiley and Sons Ltd
All rights reserved. No part of this publication may be reproduced, stored in a retrieval system, or transmitted, in any form or by any means, electronic, mechanical, photocopying, recording or otherwise, except as permitted by law. Advice on how to obtain permission to reuse material from this title is available at http://www.wiley.com/go/permissions.
The right of Richard A. Crocombe, Pauline E. Leary and Brooke W. Kammrath to be identified as authors of the editorial material in this work has been asserted in accordance with law.
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Library of Congress Cataloging‐in‐Publication Data
Names: Crocombe, Richard A., editor. | Leary, Pauline E., editor. | Kammrath, Brooke W. editor.
Title: Portable spectroscopy and spectrometry 2 : applications / edited by Richard A. Crocombe, Pauline E. Leary, Brooke W. Kammrath.
Description: First edition. | Hoboken, NJ : Wiley, 2021. | Includes bibliographical references and indexes. | Contents: v. 2. Applications.
Identifiers: LCCN 2020042686 (print) | LCCN 2020042687 (ebook) | ISBN 9781119636403 (v. 2 ; hardback) | ISBN 9781119636427 (v. 2 ; adobe pdf) | ISBN 9781119636434 (v. 2 ; epub)
Subjects: LCSH: Spectrometer. | Spectrum analysis.
Classification: LCC QC373.S7 P67 2021 (print) | LCC QC373.S7 (ebook) | DDC 621.36/1–dc23
LC record available at https://lccn.loc.gov/2020042686
LC ebook record available at https://lccn.loc.gov/2020042687
Cover Design: WileyCover Image: Hand © DenisNata/Shutterstock;Mass Spectrum: Courtesy of NIST MS Spectral Database, adapted by Pauline Leary and Brooke Kammrath
To my parents, my family, and all those in spectroscopy I've worked with, and learned from, over the years.
Richard A. Crocombe, Ph.D.
This book is dedicated toJohn A. Reffner. Everyone needs someone in their life like you are to me: Ateacherto provide them guidance when needed, amentorto help them see what they can achieve, and afriendto talk to when they need to know it will all work out.
Pauline E. Leary, Ph.D.
The dedication of this book is shared amongst all of the members of my family. To my mother Shirley and late father Milton, I am grateful for all of the many life lessons you taught me and your encouragement to pursue a career that I love. To my twin sister Lindsey, I appreciate having you as my forever best friend, partner in crime, and womb‐mate. To my husband Matt, a choice in a life partner is the most important decision a person can make, and I chose very wisely. You are my biggest champion, and I am yours – together we can accomplish anything. And to my children Riley and Grayson, I love you so much. I hope you always stay curious because curiosity is the best teacher, the mother of invention, the cure for boredom, the key to creativity, the engine of achievement, and the beginning of science.
Brooke W. Kammrath, Ph.D.
List of Contributors
W. Russ AlgarDepartment of ChemistryUniversity of British ColumbiaVancouverBritish ColumbiaCanada
Eva Mariasole AngelinDepartment of Conservation and Restoration and LAQV‐REQUIMTENOVA School of Science and Technology NOVA University Lisbon2829‐516 Monte da CaparicaPortugal
Elena BassoDepartment of Scientific ResearchThe Metropolitan Museum of ArtNew YorkNY, USA
Krzysztof Bernard BećInstitute of Analytical Chemistry and RadiochemistryLeopold–Franzens UniversityInnrain 80‐82CCB‐Center for Chemistry and BiomedicineInnsbruckAustria
Xiaoyun ChenAnalytical ScienceCore R&DDow ChemicalMidlandMI, USA
Richard A. CrocombeCrocombe Spectroscopic ConsultingWinchesterMA, USA
Costanza Cucci“Nello Carrara” Institute of Applied Physics ‐ National Research Council (IFAC‐CNR)Via Madonna del Piano 1050019 Sesto Fiorentino (Florence)Italy
A. CulkaInstitute of Geochemistry,Mineralogy and Mineral ResourcesCharles UniversityFaculty of SciencePrague 2Czech Republic
David DiGregorioHazardous Materials Emergency ResponseMassachusetts Department of Fire ServicesStowMA, USA
Mary Kate DonaisSaint Anselm CollegeManchesterNH, USA
H.G.M. EdwardsCentre for Astrobiology and Extremophiles ResearchSchool of Chemistry and BiosciencesFaculty of Life SciencesUniversity of BradfordBradfordWest YorkshireUK
Justyna GrabskaInstitute of Analytical Chemistry and RadiochemistryLeopold–Franzens UniversityInnrain 80‐82CCB‐Center for Chemistry and BiomedicineInnsbruckAustria
Michael HargreavesRigaku Analytical Devices Inc.WilmingtonMA, USA
Russell S. HarmonDepartment of MarineEarth & Atmospheric SciencesNorth Carolina State UniversityRaleighNC, USA
Uwe Hoffmannnir‐toolsEssenGermany
Christian Wolfgang HuckInstitute of Analytical Chemistry and RadiochemistryLeopold–Franzens UniversityInnrain 80‐82CCB‐Center for Chemistry and BiomedicineInnsbruckAustria
J. JehličkaInstitute of Geochemistry,Mineralogy and Mineral ResourcesCharles UniversityFaculty of SciencePrague 2Czech Republic
Monica JoshiDepartment of ChemistryWest Chester University of PennsylvaniaWest ChesterPA, USA
Ravi KalyanaramanBristol Myers SquibbNew BrunswickNJ, USA
Brooke W. KammrathDepartment of Forensic ScienceHenry C. Lee College of Criminal Justiceand Forensic SciencesUniversity of New HavenWest HavenCT, USA
and
Henry C. Lee Institute of Forensic ScienceWest HavenCT, USA
Ian Christopher LauCSIRO Minerals ResourcesAustralian Resources Research CentreKensingtonWAAustralia
Carsten LaukampCSIRO Minerals ResourcesAustralian Resources Research CentreKensingtonWAAustralia
Pauline E. LearyFederal ResourcesStevensvilleMD, USA
Lisa M. LeeThermo Fisher ScientificTewksburyMA, USA
Monica LeGrasCSIRO Minerals ResourcesAustralian Resources Research CentreKensingtonWAAustralia
Bruno LemièreBRGMOrleansFrance
Felicity MeyerTeakOrigin, Inc.WalthamMA, USA
Ellen V. MiseoTeakOrigin, Inc.WalthamMA, USA
Zhenbin NiuDow Performance SiliconesDow ChemicalMidlandMI, USA
William J. PevelerSchool of ChemistryUniversity of GlasgowJoseph Black BuildingUniversity AvenueGlasgowUK
Frank PfeiferDepartment of Physical ChemistryUniversity of Duisburg‐EssenEssenGermany
Marcello Picollo“Nello Carrara” Institute of Applied Physics ‐ National Research Council (IFAC‐CNR)Via Madonna del Piano 1050019 Sesto Fiorentino (Florence)Italy
Stanislaw PiorekRigaku Analytical DevicesWilmingtonMA, USA
Federica PozziDepartment of Scientific ResearchThe Metropolitan Museum of ArtNew YorkNY, USA
Mark A. RickardSafety & ConstructionDuPont de Nemours, Inc.WilmingtonDE, USA
John A. ReffnerJohn Jay College of Criminal JusticeNew YorkNY, USA
Adriana RizzoDepartment of Scientific ResearchThe Metropolitan Museum of ArtNew YorkNY, USA
Christina S. RobbThe Connecticut Agricultural Experiment StationNew HavenCT, USA
James RyanTeakOrigin, Inc.WalthamMA, USA
Susana França de SáDepartment of Conservation and Restoration and LAQV‐REQUIMTENOVA School of Science and Technology NOVA University Lisbon2829‐516 Monte da CaparicaPortugal
Alan C. SamuelsUS Army Combat Capabilities Development CommandChemical Biological CenterAberdeen Proving GroundMD, USA
Suzanne K. SchreyerRigaku Analytical DevicesWilmingtonMA, USA
John A. SeelenbinderPointIR Consulting LLCWatertownCT, USA
Heinz W. SieslerDepartment of Physical ChemistryUniversity of Duisburg‐EssenEssenGermany
Peter VandenabeeleGent UniversityGentBelgium
Hui YanSchool of BiotechnologyJiangsu University of Science and TechnologyZhenjiangChina
Lin ZhangThermo Fisher ScientificTewksburyMA, USA
Foreword
When I first learned that Richard Crocombe, Pauline Leary, and Brooke Kammrath were editing a two‐volume series of books that cover the development of field‐portable analytical technologies and the numerous applications of these technologies, I was excited because I knew that these scientists had the experience, knowledge, and energy to produce a great product, books that I will immediately add to my library.
So, who am I to make such a bold evaluation of these books? My name is John A. Reffner and I am currently a tenured full Professor of Forensic Science at the City University of New York's John Jay College of Criminal Justice. I have also received several distinguished awards including some for developments that enabled portable spectroscopic instruments. After graduating from Akron University in 1956, I joined the “Works Technical Analytical Laboratory” at the B.F. Goodrich Tire and Rubber Company. This experience taught me the valuable lesson that chemistry is essential for a major corporation to be successful, a lesson which was continually reinforced throughout my almost 65 years of professional experiences. I have had the good fortune of working with many prominent scientists and business leaders. I have seen how science and chemistry change the world. I have also seen how consumer demands drive technology and innovation, leading us to where we are today, immersed in essential portable technologies that have changed the world.
A short story that exemplifies my passion for the field of portable instruments is the introduction of the Dura Scope at the Pittsburgh Conference in 1998, and the subsequent development of the TravelIR portable infrared spectrometer. Our SensIR Technologies team, which included the likes of Don Sting, Jim Fitzpatrick, Don Wilks, and Bob Burch, introduced this new micro‐ATR (Attenuated Total Reflection) accessory for Fourier transform infrared (FT‐IR) spectrometers. While it might not seem that such an accessory could make a system portable, a scientist from a major supplier of chemicals was very excited about the product. In his work, he traveled to paper companies to resolve customer complaints. While he did not need an ATR accessory, what he did need was a small FT‐IR, possibly an ATR‐based infrared system, that could fit in the overhead storage compartment of a commercial airplane. As a result of these conversations, the TravelIR was born. The TravelIR was the first portable infrared spectrometer delivered to the market, enabling the identification of an infinite number of samples at the sample site.
The novelty of the TravelIR attracted a lot of interest, but portability was low on the list of requirements by a majority of end users. That was, of course, until 11 September 2001. One week after the 9/11 terrorist attacks, letters containing anthrax spores were delivered to members of the news media, and to United States Senators Tom Daschle and Patrick Leahy. A total of five people died from exposure to these spores, and 17 others were infected. These terrorist events had a significant impact on field‐portable analytical instruments. There became an immediate need to identify dangerous chemicals, including white powders, quickly and reliably at the sample site. This need catalyzed the portable‐spectroscopy market.
Infrared spectrometers like the TravelIR were well suited as a chemical identifier and could meet the analytical needs of field users, but it was clear that simply having a small footprint capable of providing reliable answers to a trained scientist was not enough. Systems for deployment needed to endure the rough handling and environmental conditions required of a valid field‐portable analytical device. In addition, it was necessary for these systems to collect spectral data and translate those data into actionable results in real time by a nonscientist operator with minimal training. SensIR's follow‐up to the TravelIR was a product known as the HazMatID. This system was ruggedized to meet aggressive military specification standards including those for ruggedness and total immersion in decontamination solution. The “genie was out of the bottle” and the need for field‐portable instruments exploded.
As you read the 44 chapters of these books, you will see the versatility in both the instrumentation and technologies, as well as the tremendous impact these systems have upon our society. Whether considering how portable spectrometers are used in hazmat and military operations to assess safety and defense concerns, by archaeologists and other cultural historians to help understand artwork and ancient civilizations, or the value these systems offer to practitioners of the forensic, pharmaceutical, and geological sciences, the reader will appreciate the challenges to their development, the breadth of their applicability, and the irreplaceable value they afford to the end user.
November 2020
John A. Reffner
Professor of Forensic Science
at the City University of New York's
John Jay College of Criminal Justice
Preface for Volume 2
The rapid growth of portable spectroscopy and spectrometry technologies in the last 20 years can be attributed to their diverse applications in numerous scientific fields. The role applications play in instrument development will be discussed in depth in the Introduction chapter of this volume, as well as the reciprocating influence advancements in instrumentation have on creating new applications. While Volume 1 of this book focuses on the technologies of the portable spectrometers themselves, Volume 2 brings together 21 chapters on assorted applications. There are also two chapters at the start that focus on algorithm and spectral library development (by Zhang et al. and Schreyer, respectively), which are essential for successful applications of portable instruments. The editors feel that this fills a considerable void in the literature because much of the content contained herein has never been published, while the rest is spread out in a range of articles and instrument company application notes.
The application chapters are organized both by instrumentation type and also by scientific or technical disciplines. There are chapters devoted to applications of portable ion mobility spectrometry, infrared, Raman (including the surface‐enhanced and spatially offset techniques), near‐infrared (with a second chapter on spectral transfer from benchtop to handheld spectrometers), X‐ray fluorescence, and smartphone spectroscopy. We also have chapters written on discipline‐specific applications of portable instrumentation, specifically in the fields of Pharmaceuticals, Forensic Science, Military, HazMat, Clinical, Food Analysis, Field Geology and Astrobiology, Cultural Heritage, and Archaeology. Some disciplines that utilize portable instruments are not included in these specialty chapters because the editors feel that their content is comprehensively covered in other chapters. An example of this is Environmental applications, which are thoroughly represented in chapters devoted to portable instruments (i.e. GC‐MS, Raman, and infrared).
From the inception of this book, it has been the intention of the editors to select recognized experts with hands‐on experience to compose in‐depth, authoritative chapters in their areas of expertise. The editors are grateful to the authors for their contributions, and also to the third‐party experts who reviewed chapters to ensure their quality and completeness. The ultimate objective of this volume is to provide readers with a comprehensive collection of applications for portable spectrometers, which will be valuable for both their scientific knowledge and work.
It must be noted that in an edited book of this kind, in which the chapters come from varied authors with assorted backgrounds and fields of study, there will inevitably be heterogeneity in the arrangement and style of each chapter. The editors hope that this will not detract from the usefulness of this book but instead reflect the diversity that is inherent in the myriad of applications of portable instrumentation.
June 2020
Richard A. Crocombe
Crocombe Spectroscopic Consulting
Winchester, MA, USA
Pauline E. Leary
Federal Resources
Stevensville, MD, 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
Acknowledgements
The editors would like to thank and acknowledge the following scientists and subject matter experts for their willingness to review the chapters within these volumes.
Volume 1
Katherine BakeevSheldon BrunkMichael BurkaCecil DybowskiPeter GriffithsMichael KesslerRichard LareauChristopher PalmerAlexander ScheelineKen SchreiberDalton SnyderMazdak Taghioskoui
Volume 2
Jose AlmirallPaul BartholomewAmy BauerLucia BurgioCraig GardnerRichard JacksonLena KimLarry McDermottEllen MiseoJohn A. ReffnerLuis Rodriguez‐SaonaShiv SharmaBrandye Smith‐Goettler
1The Role of Applications in Portable Spectroscopy
Richard A. Crocombe1, Pauline E. Leary2, and Brooke W. Kammrath3, 4
1Crocombe Spectroscopic Consulting, Winchester, MA, USA
2Federal Resources, Stevensville, MD, USA
3Department of Forensic Science, Henry C. Lee College of Criminal Justice and Forensic Sciences, University of New Haven, West Haven, CT, USA
4Henry C. Lee Institute of Forensic Science, West Haven, CT, USA
1.1 Introduction
As described in Volume 1 of this book, we regard a portable spectrometer as an analytical instrument that generates clear answers for its operator when it is carried to the sample, i.e. a spectrometer to the sample, rather than a sample to the spectrometer. The operators of these instruments are rarely scientists – although that is advantageous for several applications – but instead may be hazardous‐material technicians, armed‐services personnel, or even scrap‐metal dealers. In many instances, level‐A personnel protective equipment (PPE) must be worn during the analysis.
Operators rely on the instrument to obtain accurate and actionable information. In some cases, the result might be a sample identification; in others, it may be a pass/fail visual or audible alarm (green light/red light). In order to achieve this, the portable instrument has to process the spectrum or spectra to generate the result, without any intervention by the operator. Therefore, for identification, a combination of spectral libraries or databases is required, in conjunction with a suitable matching algorithm. For quantitation, a validated calibration is required, and again a suitable algorithm must have been used to generate that calibration. Consequently, considerations such as PPE, databases, calibrations, and algorithms are all essential components of the instrument (Figure 1.1).
1.2 The Evolution of Applications
The initial investigations and proof of concept of a new application for a portable spectrometer may be carried out using existing laboratory instruments, including determination of the spectral range, signal‐to‐noise ratio (SNR), and spectral resolution required. In general, though, it is best to develop the final application on the new product itself, because it will have an identical resolution, spectral range, etc., to the commercial product. Development of potential applications for a portable spectrometer typically begins as a response to an unmet market need. For instance, over many years, vendors of portable X‐ray fluorescence (XRF) instruments were asked at trade shows whether their products could distinguish grades of stainless steel, especially “H” and “L” grades, differentiated based upon levels of carbon. H grades have between 0.04 and 0.1% carbon, while L grades have less than 0.03% carbon. The ability to distinguish these in the field is important because L grades, while more expensive, provide better corrosion resistance after in‐situ welding where annealing is not possible. Handheld XRF is not sensitive to carbon, so the enquiries spurred investigations and subsequent development of portable optical emission (OES) instruments, and, more recently, portable laser‐induced breakdown spectroscopy (LIBS) systems.
Figure 1.1 A successful portable spectroscopy platform must extend beyond the spectrometer (engine) performance, and also include consideration of operational requirements, environmental conditions, and application infrastructure. The algorithm, database, and calibration required to process one or more spectra into results are key components.
