bluuebunny/crossref_metadata_2025_split huggingface dataset:
Near‐Infrared Spectroscopy of Cereals
Authors: Williams Phil 
Published: September 2006

Abstract
This chapter introduces cereal grains and their role in the industry, and in life. Their basic composition is reviewed together with their functionality (the capability of a commodity to produce consumer‐acceptable end‐products). By far the most important sphere of vibrational spectroscopy as it applies to cereals is near‐infrared spectroscopy (NIRS). The particular characteristics associated with composition and functionality of individual cereals and other grains for which analysis by NIRS is applicable are outlined. Application of NIRS to industrial aspects of cereals is summarized, including grading and pricing of grains, together with the degree of success achieved in application of NIRS to factors pertinent to the grading and the plant‐breeding selection process. Features of NIR spectroscopy that are peculiar to cereals and other grains are described. The application of NIRS to these materials is complicated by interactions among constituents, which strongly influence wavelength selection and instrument calibration. Spectra of select commodities are used to illustrate some of the anomalies that can occur in the application of NIRS to grains. These include apparent suppression of absorption bands in the natural or “raw” spectra of whole grains, although the bands are distinct when the grains are ground to a meal. Steps in the development of calibration models, and the approaches to their interpretation by statistical processes are explained.
Vibrational Spectroscopy to the Analysis and Study of Forages
Authors: Barton Franklin E. , Himmelsbach David S. 
Published: September 2006

AbstractThe beginnings of the use of modern vibrational spectroscopy in agriculture were with near infrared spectroscopy (NIRS) and the early definitive studies were conducted on forages. These beginnings can be traced by the work accomplished by Agricultural Research Service's National Near Infrared Research Project, which began in 1978 and culminated in 1988 with the issue of the first Association of Official Analytical Chemists (AOAC), International Official Method for protein and Acid Detergent Fiber by NIR. NIRS models were developed for the analysis of crude protein, moisture/dry matter, permanganate lignin, acid detergent fiber, neutral detergent fiber, acid detergent lignin, and in vitro and in vivo digestibility. This article discusses the requirements of an analytical method as it applies to chemometric methods and NIRS, in particular, by answering three questions and those requirements, which differ for the establishment of “Official Methods”. Other vibrational spectroscopies as applied to forage analysis are discussed in brief.
Process Monitoring by Mid‐ and Near‐Infrared Fourier Transform Spectroscopy
Authors: Tate J.D. , Chauvel Paul , Guenard Robert D. , Harner Rich 
Published: September 2006

Abstract
The sections in this article are

Introduction – General Requirements

Contrast to Laboratory Instruments

Operating Performance

Signal‐to‐Noise Ratio

Instrument‐to‐Instrument Variability

Long‐Term Drift

Mean‐Time‐to‐Failure and Mean‐Time‐to‐Repair

Calibration Transfer

Design Considerations

Analyzer Layout

Modularity

Backward/Forward Compatibility

Environmental Influence

User Interface

Remote Connectivity

I
/
O

to Operations

Troubleshooting and Diagnostics

Power Requirements

Reliability

Maintenance and Repair

Safety‐Regulatory Compliance

Electrical Classification

American Society of Mechanical Engineers Probe Certification

Documentation

Training

On‐Line Quantitative Procedures

FT
‐
IR

Transmission Cells

Attenuated Total Reflection

Sample Systems and Analyzer Shelters

Detectors

FT
‐
NIR

Probes

Probe Installations

Fibers and Connectors

Fibers

Connectors

Multiplexers

Sample Cells

Detectors

Applications

When is the Use of
FT
‐
IR
or

FT
‐
NIR

Appropriate for On‐Line Analysis?

Implementation

Examples of Applications of
FT
‐
IR
and

FT
‐
NIR

Impurities in Anhydrous
HCl
by
FT
‐
IR

Analysis of Caustic Soda by

FT
‐
NIR

Attempted Analysis of Aqueous
HCl
/Aniline Solutions by

FT
‐
NIR
FT
‐
IR
Measurements of Atmospheric Trace Gases and their Fluxes
Authors: Griffith David W.T. 
Published: September 2006

Abstract

Changing atmospheric composition is the primary driving force behind most aspects global climate change. In this chapter, we focus on field‐portable FTIR measurement techniques for four of the most abundant and important trace gases – carbon dioxide (CO
2
), methane (CH
4
), nitrous oxide (N
2
O) and carbon monoxide (CO). There are two themes: applications of FTIR spectrometry for high precision in situ measurements of CO
2
, CH
4
, N
2
O and CO in relatively clean air, and remote sensing of atmospheric composition by ground‐based high resolution solar FTIR spectroscopy. Portable instruments and methods suited to high precision field measurements of trace gas composition are described, followed by several approaches to the measurement of rates of emission and exchange of these trace gases with sources and sinks at the earth’s surface. Ground based remote sensing by high resolution solar absorption spectroscopy is also described.
Vibrational Spectroscopy in the Paint Industry
Authors: Carr Christopher 
Published: September 2006

AbstractThe sections in this article areIntroductionChemical AnalysisBulk CompositionDepth ProfilingPolymer SynthesisFilm Formation and CuringPhotodegradationIntroductionVibrational Spectroscopy and Durabilty TestingEffect of PigmentsConclusionThe Future
Vibrational Spectroscopy of Colors, Dyes and Pigments
Authors: Dent Geoffrey 
Published: September 2006

Abstract
The chapter illustrates specific applications of vibrational spectroscopy to colour analysis and colour probes. These include the effects of sample preparation variations for infrared spectroscopy on the colour properties and comparisons of differing laser techniques in Raman spectroscopy relative to the measurement required. A wide range of colour from prehistoric pigments to modern electronic dyes is considered. Several chemical groups, common in colour chemistry, are identified and comments made on the interpretation of the bands. Examples of reactions following tautomerism, hydration, and polymorphism are given. The use of Raman techniques, particularly surface enhanced resonance Raman spectroscopy (SERRS), as colour probes is highlighted and examples of the electronic uses of dyes are given. Brief mention is made of on/at line plant measurements and the spectroscopy of dyes in biological applications.
Vibrational Spectroscopy in the Study of Oxide (Excluding Zeolites) and Sulfide Catalysts
Authors: Payen E. , Grimblot J. , Lavalley J.C. , Daturi M. , Maugé F. 
Published: September 2006

Abstract
The sections in this article are

Introduction

Infrared Spectroscopy

IR

Characterization of Surface Properties of Metal Oxides

Information Deriving from the Activated Oxide Spectra

Lattice Vibrations

Surface Oxide Sites

Identification of Main Impurities in Metal Oxides

Electronic Transitions

Hydroxyl Groups

Information Deriving from Probe Adsorption

Acidity

Basicity

Cationic and Redox Sites: Use of Methanol as Probe for Local Arrangement and Oxidation State Determination of Surface Cationic Sites

IR

Characterization of Oxide and Sulfide Supported Catalysts

Information Deriving from the Spectrum of the Activated Catalyst

Information Deriving from Probe Molecule Adsorption

CUS

Characterization of the Sulfided Phase

B
rønsted Acid Site Characterization of the Sulfided Phase

Site Transformation in the Presence of
H
2

Surface Characterization and Catalysis

Conclusion

R
aman Spectroscopy

General Considerations

Bulk Oxide Catalysts

Supports

Supported Oxides

Nature of the Supported Oxide

Chemical Processes Involved During Catalyst Synthesis

Adsorption of Probe Molecules

Surface
B
rønsted and Lewis Acid Sites

Adsorption of Molecules Acting as Reagents

Active Phase: Genesis and Characterization

Genesis of the Hydrodesulfurization Active Phase

Sulfided Catalyst

Catalyst Reactivity

Conclusion

Concluding Remarks and Outlook
Vibrational Spectroscopy of Zeolites
Authors: Zecchina Adriano , Spoto Giuseppe , Bordiga Silvia 
Published: September 2006

Abstract
The sections in this article are

The Structure of Zeolites and Zeotype Materials

The Vibrational Spectra of Zeolites and of Zeolitic Materials: General Considerations

Framework Modes

IR

Modes Associated with the
B
rØnsted Groups and their Modifications upon Interaction with Adsorbates

The Spectrum of Free
B
rønsted Groups

Modifications Induced by Adsorbates

The Vibrational Spectra of Molecules Adsorbed on Charge Balancing Cations

Cation and Cation‐Sensitive Modes: Perturbations Induced by Adsorption

Vibrational Spectra of Molecules Adsorbed on Strong Lewis Centers

Vibrational Spectroscopies in Reaction Dynamics Studies on Zeolites
Vibrational Spectroscopy of Model Systems for Adsorbed Species on Finely Divided Metal Catalysts
Authors: De La Cruz Carlos 
Published: September 2006

AbstractThe sections in this article areIntroductionVibrational Spectroscopic Techniques for the Study of Adsorbed Species on Single‐Crystal Metal SurfacesVibrational Energy Loss SpectroscopyReflection–Absorption Infrared SpectroscopyInfrared–Visible Sum Frequency Generation SpectroscopyInelastic Electron Tunneling SpectroscopyRaman SpectroscopyInterpretation of Vibrational Spectra of Adsorbed Species on Single‐Crystal Metal SurfacesSymmetry ConsiderationsSite Symmetries on Single‐Crystal Metal SurfacesSymmetry and Vibrational Properties of the Overall Surface SpeciesAbsorption Mechanisms and Selection RulesDipolar MechanismImpact MechanismPolarizability MechanismResonance MechanismGroup Frequency and Intensity Analysis of ModelC2‐Hydrocarbon SystemsA Group Frequency/Intensity Correlation Chart forC2‐Hydrocarbon Ligands in Metal Complexes and ClustersAn Exploration of theCCInternuclear Distance/CCBond‐Stretching Wavenumber (dCC/νCC) RelationshipWorked Exampleπ‐C2H4ComplexesDi‐σ‐C2H4and di‐σ*‐C2H4ComplexesEthylidyne SpeciesEthyl Surface GroupConclusionAcknowledgments
Vibrational Spectroscopy of Liquid Crystals
Authors: Czarnecki Mirosław A. 
Published: September 2006

Abstract
This contribution presents some applications of static and time‐resolved vibrational spectroscopy to various liquid crystalline systems including low‐molecular‐weight nematics, ferroelectric and antiferroelectric liquid crystals (LCs), polymeric LCs, guest–host systems, and polymer‐dispersed LCs. Special attention has been paid to an application of time‐resolved Fourier transform infrared (FT‐IR) and Raman spectroscopy to study the electric‐field induced reorientation mechanism of LCs on a molecular level by monitoring the behavior of different functional groups. Most of the experimental results suggest that the low‐molecular‐weight LCs reorient as rigid rods. Regarding the polymeric LCs, only the mesogen and a small part of the spacer participate in the switching, while the rest of the spacer and the main chain do not reorient. An understanding of these molecular motions may lead to the development of better‐performing LC systems.
Vibrational Spectroscopy and Supercritical Fluids
Authors: Barlow Stephen J. , George Michael W. , Poliakoff Martyn 
Published: September 2006

AbstractThe sections in this article areIntroductionWhat areSCFs?SCFsand Vibrational SpectroscopyPractical Aspects – Principles of Cell DesignDesign ofIRCellsDesign of High Pressure (>1 kbar) and High TemperatureIRCellsRaman
Infrared Spectroscopy and Education
Authors: Avila Luis , Fine Leonard 
Published: September 2006

Abstract
The sections in this article are

Introduction

Pioneering Work

Creating Knowledgeable Users

A Tool for Teaching

Satisfying Learning Needs from High School to Higher Education

The Qualitative Analysis Approach

The Quantum Mechanics Approach

Impact of the Electronic Revolution

The

FT
‐
IR

Spectrometer

The Scanning Time and Its Importance in Constructivist Teaching

Sampling with More Energy

Bringing Research and Teaching Together

Research Grade Instrumentation in the Instructional Laboratory

Industry and Academia Partnerships

Future Trends

Spectral Libraries and the Internet

Instructional Software

Conclusions
R
aman Spectroscopy in Undergraduate Education
Authors: Pharr Christine , Neff Haley , Sullivan Angel , Tiegs Shawn 
Published: September 2006

Abstract
The incorporation of Raman Spectroscopy into the undergraduate chemistry curriculum is discussed based on a survey of large, medium, and small undergraduate chemistry programs. Factors that determine the optimal instrument choice for Raman instruction in the undergraduate laboratory are considered. A student experiment that compares and contrasts the use of Raman spectroscopy with infrared spectroscopy identifies many of the common benefits associated with Raman spectroscopy such as spectral simplicity, limited sample preparation, and use with aqueous solutions. Additional examples of undergraduate laboratory experiments include Raman spectrographic analysis of foodstuff, gem and mineral analysis, saturation of oils, and future applications in forensic science and environmental analysis.
Applications of Vibrational Spectroscopy in the Study of Explosives
Authors: McNesby Kevin L. , Pesce‐Rodriguez Rose A. 
Published: September 2006

Abstract
The sections in this article are

Introduction

Background on Explosives

Materials Handling

Vibrational Spectroscopy

Applications

Methods – Non‐Thermal Techniques

Transmission
FT
‐
IR
Spectroscopy

Attenuated Total Reflection (
ATR
)

Infrared Microscopy

FT
‐
IR
Photoacoustic Spectroscopy

Diffuse Reflection
FT
‐
IR
Spectroscopy

Surface‐Enhanced Infrared and Surface‐Enhanced
R
aman Spectroscopy

Grazing Angle Reflection/Absorption
FT
‐
IR
Spectroscopy

Theoretical Calculations

R
aman Spectroscopy

Methods – Thermal Techniques

Rapid‐Scan
FT
‐
IR
Spectroscopy

DAC

/

GAC

– Microspectroscopy

Transmission
FT
‐
IR
Spectroscopy of Thin Films

High Temperature
FT
‐
IR
Spectroscopy

Low Temperature
FT
‐
IR

Emission
FT
‐
IR
Spectroscopy

R
aman Spectroscopy

Conclusion

Acknowledgments
Noninvasive Diagnoses by Near‐Infrared Spectroscopy
Authors: Alam M. Kathleen 
Published: September 2006

AbstractThe sections in this article areIntroductionThe Study of Human Peripheral MuscleOrgan Perfusion and MetabolismSkin MonitoringTumor DetectionDetection ofpHin Blood and TissueLipids and ProteinsBody CompositionConclusion
Vibrational Spectroscopy Applications in Clinical Chemistry
Authors: Shaw R. Anthony , Mantsch Henry H. 
Published: September 2006

AbstractVibrational spectroscopy is well suited in principle to carry out several of the most common quantitative blood, serum, and urine tests. In addition, the same techniques can serve as the foundation for explicitly diagnostic tests, with the vibrational spectrum serving as a molecular fingerprint characterizing the sample of interest; to the extent that the spectrum changes in a characteristic way with disease onset and progression; it may be exploited as a marker of both. This article summarizes the techniques that might be applied to carry out these tests routinely in the clinical laboratory, and detailing specific analytical and diagnostic tests that have been established as proof‐of‐concept examples to illustrate the potential for this approach.
In Vivo Near‐Infrared Spectrometry
Authors: Gributs Claudia E.W. , Burns David H. 
Published: September 2006

AbstractThe sections in this article areIntroductionLight Propagation in TissueTissue PropertiesModels of Light Propagation in Turbid MediaInstrumentationLight SourcesContinuous‐Wavelength Light SourcesDiscrete‐Wavelength Light SourcesWavelength SelectionFiltersDispersive ElementsInterferometersDetectorsSW‐NIRLW‐NIRLight Delivery and CollectionDirect ContactFiber OpticOptical Relay Lens SystemRespiratory ComponentsHemoglobinMyoglobinCytochrome C OxidaseGlucose and LactateStructural ComponentsWaterProtein and LipidsTemperaturepHConclusion
Ex Vivo Vibrational Spectroscopy Imaging
Authors: McIntosh Laura M. , Jackson Michael 
Published: September 2006

Abstract
The sections in this article are

Introduction

Instrumentation and Experimental Considerations

IR

Microspectroscopic Imaging Instrumentation

R
aman Microspectroscopic Imaging Instrumentation

Sample Preparation

Processing Methods for Microspectroscopic Images

Applications of Ex Vivo Microspectroscopic Imaging

Cancer

Neurology

Bone

Other Applications

Conclusions
Functional Infrared Imaging for Biomedical Applications
Authors: Attas Michael 
Published: September 2006

Abstract
Blood oxygenation is a key measure of the physiological activity of an organ or tissue at any given time. Near‐infrared (NIR) spectroscopy and spectroscopic imaging of tissue can provide blood oxygenation information based on differences in absorption spectra of oxygenated and deoxygenated hemoglobin. Real‐time, in vivo NIR spectroscopic imaging of tissue can generate maps showing changes in activity as a function of time and location. The technique has been used to image the brain in action (with capabilities complementary to those of magnetic resonance imaging) and to study the response of skin to damage and disease. This article discusses instrumentation and methods, reviews NIR imaging studies of the brain, skin, and other organs (to 1999 December), and speculates on future developments.
Infrared Spectroscopy of Proteins
Authors: Fabian Heinz , Mäntele Werner 
Published: September 2006

Abstract
Infrared spectroscopy provides molecular information in systems that range from the level of peptides, isolate proteins and enzymes, to even more complex systems such as peptide–protein complexes and membrane‐bound proteins. The information may be a global one such as the secondary structure composition of a protein, or it may be highly specific such as the alteration of individual vibrating bonds in an enzyme. Furthermore, the structural information is not restricted to a static picture, but can also be obtained at high time resolution to allow true structure–function correlation. Illustrative examples are given to demonstrate the sort of information, which infrared techniques can provide and how this information can be extracted from the experimental data. In addition, strengths and limitations of the infrared approach are discussed. This should help the reader to evaluate whether a particular system is appropriate for study by infrared spectroscopy, and what specific advantages are gained when applying infrared techniques.
Raman Spectroscopy of Proteins
Authors: Kitagawa Teizo , Hirota Shun 
Published: September 2006

AbstractThe sections in this article areIntroductionGeneral Aspects of OrdinaryRaman Spectra of ProteinsAmidesIandIIIFrequencies and Secondary StructuresTrpBands and Microenvironments ofTrpResiduesTyr Bands and Hydrogen BondingHistidine Band and ProtonationSSStretching Frequency and Conformation of Disulfide BridgeUVResonanceRaman Spectra of ProteinsAmide ModesTyrosine‐Related ModesTryptophan‐Related ModesHistidine‐Related ModesCysteine‐Related ModesX‐Proline Vibrational ModesModes of Metal‐Coordinated ResiduesVisible ResonanceRaman Spectra of ProteinsHeme ProteinsHeme Skeletal Vibrational ModesFeHis andFeCys stretching modesFe(II)‐O2Related ModesFe(II)‐CORelated ModesFe(III)‐CNRelated ModesFe(II)‐NOandFe(III)‐NORelated ModesFe(III)‐OHRelated ModesFe(IV)ORelated ModesCopper ProteinsQuinone Vibrations of QuinoproteinsTyrosine Radical Modes in ProteinsFlavo ProteinsVisRRSpectra of Other Proteins
Vibrational Spectroscopy of Nucleic Acids
Authors: Taillandier E. , Liquier J. 
Published: September 2006

AbstractThis chapter presents the characterization of nucleic acid structures by vibrational spectroscopy. Discussed Fourier transform infrared (FT‐IR) and Raman spectra, recorded for the same samples containing DNA, RNA or mixed DNA and RNA strands, inform us about the base pairing schemes (Watson–Crick, reverse Watson–Crick, Hoogsteen.), the base‐sugar relative orientations around the glycosidic bond (anti or syn), the sugar pucker (N or S type) in antiparallel (right‐handed A or B, and left‐handed Z forms) or parallel duplexes and in antiparallel (purine motif) or parallel (pyrimidine motif) triple helices. Conformational transitions (B‐>A, B‐>Z, helix‐>coil) induced by varying the water content or the temperature of these structures are followed thanks to “marker” bands of the different geometries. In particular, the stability of these structures is studied by thermal denaturation experiments monitored by relative intensity changes of characteristic vibrational modes with increasing temperature.
Vibrational Spectroscopy of Carbohydrates and Glycoconjugates
Authors: Brandenburg Klaus , Seydel Ulrich 
Published: September 2006

AbstractIn this contribution, an overview of infrared and Raman spectroscopic analytic work carried out with a biologically important molecular class, the sugars, is given. This comprises pure sugars, that is, mono‐, oligo‐ and polysaccharides, and glycoconjugates, the latter represented by glycolipids and glycoproteins. The contribution is divided into sections—‘General Aspects’, subdivided into ‘Chemical structures’, ‘Infrared and Raman frequencies and band assignments’, and ‘Structural polymorphism’; ‘Methodological Studies’; ‘Analyses of Carbohydrates’, subdivided into ‘Mono‐ and oligosaccharides’ and ‘Polysaccharides’; ‘Analyses of Glycoconjugates’, subdivided into ‘Glycolipids and lipopolysaccharides’, ‘Glycoproteins and other glyco‐linked compounds; and finally ‘Interaction Studies’, subdivided into ‘Sugar‐protein interaction’, ‘Sugar‐membrane and sugar‐lipid interactions’, and ‘Interactions of sugars with other agents'.
Raman Spectroscopy of Viruses
Authors: Tuma Roman , Thomas George J. 
Published: September 2006

AbstractThe sections in this article areIntroductionNature of the DataGeneral ConsiderationsOff‐Resonance and ResonanceRaman Spectra of VirusesExperimental DesignApplications to Icosahedral VirusesFolding, Assembly and Maturation of the Capsid Subunit of thedsDNAVirusP22Assembly of thedsRNAVirus φ6CysteinylSHInteractions in theP22 Tailspike ProteinOther Applications to Icosahedral VirusesApplications to Filamentous VirusesOrganization of PackagedssDNAin theFf(fd),Pf1 andPf3 VirionsOrientation of the Coat Protein α‐Helix in theFf(fd) andPf1 VirionsOrientations of Aromatic Side Chains in theFf(fd,f1) VirionRelated ApplicationsDevelopment of New Protein Spectra‐Structure CorrelationsConclusionAcknowledgments
Molecular Reaction Mechanisms of Proteins Monitored by Time‐Resolved FT‐IR Difference Spectroscopy
Authors: Gerwert Klaus 
Published: September 2006

AbstractThe sections in this article areIntroductionMethodsDifference SpectroscopyPrinciples ofFT‐IRSample PreparationTransmission CellsAttenuated Total Reflection TechniqueTime‐ResolvedFT‐IRTechniquesTrigger TechniquesPhotobiological SystemsCaged CompoundsMicro‐Mixing‐CellsStaticFT‐IRBand AssignmentsRapid ScanFT‐IRStroboscopic TechniqueStep‐ScanFT‐IRExperimentalFT‐IRset‐upsStep‐ScanFT‐IRof Noncyclic ReactionsFT‐Raman spectroscopyKinetic AnalysisApplication to ProteinsBacteriorhodopsinBacterial Photosynthetic Reaction CentersCytochromecOxidaseTheGTPaseMechanism of SmallGTPBinding ProteinsTheGAPCatalyzedGTPasReactionConclusionAcknowledgments
Applications of Vibrational Spectroscopy to Combinatorial Chemistry
Authors: Pivonka Don 
Published: September 2006

Abstract
The sections in this article are

Introduction

Infrared Sampling

Qualitative Analysis

Batch Mode Quantitative Analysis

Analysis of Reaction Progression

Flow Cell Applications

Demountable Flow Cell

Infrared Flow Cell Quantitation Methodologies

Analysis of Bead Properties

Analysis of Void Volume

Analysis of Reagent Diffusion

Reagent Partition

The
R
aman Spectroscopic Complement to Infrared Methodologies

Sampling

Selectivity

Spectral Subtraction

Excitation Laser Parameters

On‐Line Analysis of Reaction Progression

R
aman Quantitation

Library Validation

Conclusion