Raman, Infrared, and Near-Infrared Chemical Imaging

319 Pages·2010·27.91 MB·English

by  Sasic S., Ozaki Y. (eds.)

RAMAN, INFRARED, AND
NEAR-INFRARED CHEMICAL
IMAGING
RAMAN, INFRARED, AND
NEAR-INFRARED CHEMICAL
IMAGING
Edited by
SLOBODAN SˇASˇIC´
Pfizer
Groton, Connecticut, USA
YUKIHIRO OZAKI
Kwansei GakuinUniversity
Sanda,Japan
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LibraryofCongressCataloging-in-PublicationData:
Raman,infrared,andnear-infraredchemicalimaging/editedbySlobodan
Sˇasˇi(cid:1)c,YukihiroOzaki.
p.cm.
Includesindex.
ISBN978-0-470-38204-2(cloth)
1.Ramanspectroscopy.2.Infraredimaging.3.Imagingsystemsin
chemistry.I.Sˇasˇi(cid:1)c,Slobodan.II.Ozaki,Y.(Yukihiro)
QD96.R34R362011
5430.57–dc22
2010010781
PrintedintheUnitedStatesofAmerica
10 9 8 7 6 5 4 3 2 1
CONTENTS
PREFACE vii
CONTRIBUTORS ix
1. SpectroscopicTheoryfor Chemical Imaging 1
M.J.PelletierandC.C.Pelletier
PART I HARDWARE 21
2. Raman Imaging Instrumentation 23
MatthewP.NelsonandPatrickJ.Treado
3. FT-IR Imaging Hardware 55
J.Sellors,R.A.Hoult,R.A.Crocombe,andN.A.Wright
4. Technologiesand PracticalConsiderations 75
for Implementing Near-Infrared Chemical Imaging
E.NeilLewisandLindaH.Kidder
5. DataAnalysis and Chemometrics for 93
HyperspectralImaging
PaulGeladi,HansGrahn,andMarenaManley
PART II BIOMEDICAL APPLICATIONS 109
6. Biomedical Applications ofRaman Imaging 111
MichaelD.MorrisandGurjitS.Mandair
7. Skin Pharmacologyand Cosmetic Science Applications 133
of IR Spectroscopy, Microscopy,and Imaging
RichardMendelsohn,CarolR.Flach,DavidJ.Moore,andLaurenceSenak
v
vi CONTENTS
8. Near-Infrared In Vivo Spectroscopic Imaging: 149
BiomedicalResearch and Clinical Applications
R.AnthonyShaw,ValeryV.Kupriyanov,OlgaJilkina,
andMichaelG.Sowa
PART III PHARMACEUTICAL APPLICATIONS 167
9. Pharmaceutical Applications ofRaman Chemical Imaging 169
SlobodanSˇasˇic´ andLinZhang
10. Applicationsof FTIR Spectroscopic Imaging in 185
Pharmaceutical Science
SergeiG.KazarianandPatrickS.Wray
11. NIR ImagingApplicationsin the Pharmaceutical Industry 205
AdGerich,JanieDubois,andLindaH.Kidder
PART IV APPLICATIONS IN FOODRESEARCH 227
12. Raman and InfraredImagingof Foods 229
NilsKristianAfsethandUlrikeBo¨ker
13. Near-Infrared Hyperspectral Imagingin Food Research 243
PaulGeladiandMarenaManley
PART V APPLICATIONS IN POLYMER RESEARCH 261
14. Vibrational Spectroscopy ImaginginPolymers 263
HarumiSato,YukihiroOzaki,JianhuiJiang,Ru-QinYu,
andHideyukiShinzawa
PART VI SPECIAL METHODS 283
15. Surface-Enhanced Raman Scattering Imaging: 285
Application and Experimental Approach by
Far-Field with Conventional Setup
YasutakaKitahama,MohammadKamalHossain,YukihiroOzaki,TamitakeItoh,
AthiyanathilSujith,andXiaoxiaHan
16. Linear and Nonlinear Raman Microspectroscopy: 301
From a Moleculeto Single Living Cells
HideakiKano,Yu-SanHuang,YasuakiNaito,RintaroShimada,
andHiro-oHamaguchi
Index 313
PREFACE
Vibrationalspectroscopy-basedchemicalimagingisacom- exaggerationtosaythatatpresentitistheapplicationsthat
paratively new imaging approach that has become truly aresomewhatbehindwhattechnicallycanbeobtainedfrom
operational inthepast10years.Itappliestosamplesmore theavailableinstruments.Inthisbook,particularattentionis
frequently met in academic rather than industrial laborato- paid tohardware.
ries,anditisusedforexplorationratherthanroutineanalysis. The same holds for software. There are a couple of
However, it is steadily improving, gaining recognition in commercial software to chose from, and users quite fre-
various industries, and finding use for solving a variety of quently individually employ programming languages (with
real-world problems. The key points of chemical imaging Matlab being unquestionably predominant) to tackle these
basedonRaman,infrared,ornear-infraredresponse/spectra complex3D(or4D)datasetsviaroutinesthatdonotreally
are chemical specificity and richness of information that involvemuchmorethanskillfullycombiningexistingalgo-
stemsfromthecollectionoffull-rangespectra.Suchwealth rithms.Here,itisnotsomuchaboutimprovingthecompu-
of data is usually best handled by the linear algebra-based tational approaches as many of them have been used quite
algorithms that have once been considered fairly advanced broadly for diverse problems, but rather finding suitable
but today are much more of a commonplace among this applicationsinthisimagingfieldtodemonstratetheability
chemicalimagingcommunity.Applicationsoflinearalgebra to extract reliable information buried somewhere among
(knownaschemometricsinthisfield)arepossibleduetothe thousands ofspectra with hundredsof data points.
assumedlinearityoftheresponsesfromtheimagedsample. Thisbooktriestoportrayallfacetsofchemicalimaging
Thus, quite often, a chemical imaging application (in this viavibrationalspectra.Itstartswithintroducingvibrational
context)isaniceexampleofusefulnessofchemometricsfor spectroscopy, addresses hardware in more and software in
extractingtheinformationthatwouldnormallybeunattain- less details (due to frequent references to computational
ableorambiguousbysimplyfollowingresponseatawave- details in the applications), and then methodically lists
numberthatisconsideredindicativeofasoughtcomponent applications in several fields of which the biomedical and
(which,infact,isthemostcommonlyfollowedapproachin pharmaceutical ones probably dominate as for the number
the broadly popular imaging techniques). Many cases de- andimpactofthepublications,followedbynolesspromising
picted in this book necessitate chemometrics for obtaining and important food and polymers. A glimpse into future is
meaningful images. also taken by listing several cutting-edge experimental en-
Hardware is another key element in the development of deavors.Eachofthechaptersinthebookaimsatcoveringall
chemicalimaging.Theimprovementincombiningspectro- thethreevibrationalspectroscopymechanisms(Raman,IR,
meterswithmicroscopes(whichroughlystandsforachem- andNIR)withRamanbeinggivensomemoreattentioninthe
icalimaginginstrument)hasbeentremendousinrecenttimes closing chapters. While, in essence, producing a chemical
and certainly hugely contributed to this type of chemical imagemaynotbeatoughtaskandcanbedoneeasilyinsome
imaging to become more widely used. It may not be an cases, it takes an expert with substantial knowledge of
vii
viii PREFACE
spectroscopy and chemometrics to single-handedly tackle hope that the joint effort presented in this book is an
demanding cases and unravel useful information from the influentialsourceofinformationonwhatchemicalimaging
labyrinth of data intrinsic to such experiments. The editors is,howandwhatfortouseit,andwheretolookforadditional
believe that the authors of this book are such individuals, information.Wehopereaderswillenjoyreadingitasmuchas
world-classscientists,andauthoritiesinrespectivefields.We the authors enjoyed writing.
February2010 SLOBODANSˇASˇIC´ ANDYUKIHIROOZAKI
CONTRIBUTORS
Nils Kristian Afseth, NofimaMat As, A˚s, Norway Jianhui Jiang, State Key Laboratory of Chemo/Biosen-
sing and Chemometrics, Hunan University, Changsha,
Ulrike Bo¨cker, NofimaMat As, A˚s, Norway
China
R.A.Crocombe, ThermoFischerScientific,Billerica,MA,
Olga Jilkina, Institute for Biodiagnostics, National Re-
USA
searchCouncilofCanada,Winnipeg,Manitoba,Canada
JanieDubois, MalvernInstruments,Columbia,MD,USA
Hideaki Kano, Department of Chemistry, School of Sci-
Carol R. Flach, Department of Chemistry, Newark Col- ence, The University of Tokyo, Tokyo, Japan; PRESTO
lege,Rutgers University,Newark, NJ, USA (Precursory Research for Embryonic Science and Tech-
nology),JapanScienceandTechnologyAgency,Saitama,
PaulGeladi, UnitofBiomassTechnologyandChemistry,
Japan
Swedish University of Agricultural Sciences, Umea˚,
Sweden YasutakaKitahama, DepartmentofChemistry,Schoolof
Science and Technology, Kwansei Gakuin University,
Ad Gerich, Schering Plough, Oss, The Netherlands
Sanda, Japan
Hans Grahn, Department of Neuroscience, Division of
SergeiG.Kazarian, DepartmentofChemicalEngineering,
Behavioral Neuroscience, Karolinska Institute, Stock-
Imperial CollegeLondon,London,UK
holm, Sweden
Linda H. Kidder, Malvern Instruments, Columbia, MD,
Hiro-o Hamaguchi, Department of Chemistry, School of
USA
Science, TheUniversity ofTokyo,Tokyo,Japan
Valery V. Kupriyanov, Institute for Biodiagnostics, Na-
Xiaoxia Han, State Key Laboratory of Supramolecular
tionalResearchCouncilofCanada,Winnipeg,Manitoba,
Structure and Materials, Jilin University, Changchun,
Canada
China
E.NeilLewis, MalvernInstruments,Columbia,MD,USA
Mohammad Kamal Hossain, Department of Chemistry,
School of Science and Technology, Kwansei Gakuin GurjitS.Mandair, DepartmentofChemistry,University
University, Sanda, Japan ofMichigan, Ann Arbor, MI, USA
R. A.Hoult, PerkinElmer, Buckinghamshire, UK Marena Manley, Department of Food Science, Stellen-
bosch University, Stellenbosch, South Africa
Yu-SanHuang, DepartmentofChemistry,SchoolofSci-
ence, The Universityof Tokyo,Tokyo,Japan RichardMendelsohn, DepartmentofChemistry,Newark
College,Rutgers UniversityNewark,NJ, USA
Tamitake Itoh, National Institute of Advanced Industrial
Science and Technology,Takamatsu, Kagawa, Japan David J. Moore, ISP Corporation, Wayne, NJ, USA
ix
x CONTRIBUTORS
MichaelD.Morris, DepartmentofChemistry,University Rintaro Shimada, Department of Chemistry, School of
ofMichigan,Ann Arbor, MI, USA Science, The Universityof Tokyo,Tokyo,Japan
YasuakiNaito, DepartmentofChemistry,GakushuinUni- HideyukiShinzawa, ResearchInstituteofInstrumentation
versity, Tokyo,Japan Frontier, Advanced Industrial Science and Technology
(AIST), Chubu,Nagoya,Japan
MatthewP.Nelson, ChemImageCorporation,Pittsburgh,
PA,USA Michael G. Sowa, Institute for Biodiagnostics, National
Research Council of Canada, Winnipeg, Manitoba,
Yukihiro Ozaki, Department of Chemistry, School of
Canada
Science and Technology, Kwansei Gakuin University,
Sanda, Japan Athiyanathil Sujith, National Institute of Technology
Calicut,Calicut, Kerala, India
C. C. Pelletier, NASA-Jet Propulsion Laboratory, Gales
Ferry,CT,USA Patrick J. Treado, ChemImage Corporation, Pittsburgh,
PA, USA
M.J. Pelletier, Pfizer, Groton, CT, USA
Slobodan Sˇasˇic´, Analytical Development, Pfizer, Groton, Patrick S. Wray, Department of Chemical Engineering,
Imperial CollegeLondon,London, UK
CT, USA
N.A.Wright, AppliedInstrumentTechnologies,Hamilton
HarumiSato, DepartmentofChemistry,SchoolofScience
Sundstrand, Pomona,CA, USA
and Technology, Kwansei Gakuin University, Sanda,
Japan Ru-Qin Yu, State Key Laboratory of Chemo/Biosensing
andChemometrics, Hunan University, Changsha, China
J.Sellors, PerkinElmer, Buckinghamshire, UK
Lin Zhang, Analytical Development, Pfizer, Groton, CT,
Laurence Senak, ISP Corporation, Wayne, NJ, USA
USA
R. Anthony Shaw, Institute for Biodiagnostics, National
Research Council of Canada, Winnipeg, Manitoba,
Canada
FIGURE 4.2 Presents an image and corresponding histogram
derivedfromaNIRCIdatasetofapharmaceuticaltabletcomprised
of(cid:1)22,400NIRspectra.(Seetextforfullcaption.)
FIGURE 6.6 Factor analysis of a confocal Raman data set
delineatesskinregionsnearawoundedge0.5daysafterwounding.
FIGURE4.7 Chemicalimageofathree-componentmixture:(a),
(Seetextforfullcaption.)
(b),and(c)aretheareasholdingthepurecomponentsand(d)isthe
areacomprisingthemixture.(Seetextforfullcaption.)
FIGURE6.10 Ramantomographicimagesofcaninebonetissue.
FIGURE 6.1 Raman imaging of a meningioma tumor section. (Seetextforfullcaption.)
(Seetextforfullcaption.)
FIGURE 6.4 FTIR microscopic image (a), photomi-
crograph (b), and Raman microscopic image (c) of
ganglia.(Seetextforfullcaption.)