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1 PROGRESSINCHEMISTRY Vol.20No.12 Dec., ( ) (near2infraredspectroscopy,nir),,,, : O : A : X(2008) ApplicationofNear 2InfraredSpectroscopyintheStudyof ProteinandPolymerswithAmideGroup Jiang Yan Wu Peiyi 3 3 ( TheKeyLaboratoryofMolecularEngineeringofPolymers,DepartmentofMacromolecularScience, FudanUniversity,Shanghai200433,China ) Abstract Near2infraredspectroscopyisawidely 2usednondestructiveanalyticaltool,butthedisadvantagesofweak bandintensitiesandgreatlyoverlappedbandshavelimiteditsapplication.inthisreview,severalmethodstoovercome thedrawbacksofnirspectroscopy,suchassecond 2derivativespectrum,two 2dimensionalcorrelationspectroscopyand chemometrics,areintroduced.theapplicationsofnirspectroscopyinthestudiesofthestructuresandcontentsofboth proteinsandpolymerswithamidegroupsarediscussed.alltheseshowthatthemethodshelpalotofinthequalitative andquantitativeanalysisofnear 2infraredspectroscopyandbroadenthepotentialapplicationofNIRspectroscopy. Keywords near2infraredspectroscopy;protein;polymerwithamidegroup;second 2derivative;two 2dimensional correlationspectroscopy;chemometrics ( near infrared,nir), cm -1, XH(X=C,O,N, ) C O [1,2],, ;,,, [3], :2008 1, : (No ) (No , , ) (No.2005CB623800) (No.07XD14002) (No ) 3 3 e2mail:peiyiwu@fudan.edu.cn

2 [1 10],, [1,3] [3,4,11,12],NIR,,, ;,,,,,,,, 2 [22 24],,,, [8,25 31] Izutsu [21] 7,,,, 1 (BSA) [2,32] [33], (circulardichroism) (infrared) (Raman) [13 20], [2,5 10],, [11,12],,,,,,,, :, ;,, 2.1 [21], 1 [21] Fig.1 Near2infrared spectraofbsainaqueoussolution (200mgΠml,solvent2compensated) andinafreeze obtainedbytransmissionanddiffusereflectionmodes, respectively [21] 2driedsolid,,Izutsu cm cm -1 ( 2 ) 2helix 2sheet, 2helix 4090cm cm cm cm -1 ; 2sheet 4060cm cm cm cm -1 [27,31] 4865cm -1

3 ,,,, 2.2 [4,28] Noda [37,38], [39 41],,,, [37,38] Ozaki [4],,, 3 Ozaki :4850cm -1 2 ( ) ( ) [21] Fig.2 Normalizedsecond2derivativeNIRspectraofproteinsin aqueoussolutions( ) andfreeze2driedsolids ( ) [21] 2, ;, [34 36],Izutsu, 3 45 (a) 80 (b) [4] Fig.3 Second derivativenirspectrainthe 4550cm regionofovalbuminsolutionswiththeconcentration of0,2wt%,5wt%and8wt%,respectively: nativelyfoldedstateat45 stateat80 [4] ( a) inthe ; ( b) inthedenaturedunfolded

4 cm -1 NH amide ( amidea Π ) NH amide ( amidebπ ) [2], ( 4 5),amideA Π OH (3 2 ) [42], ;amideb Π amide AΠ 3 2,, 3 2 amideaπ amideb Π,, amidebπ amideaπ 3 2, 45 80,Ozaki, 5 80 [4] Fig.5 2D NIRcorrelationspectrainthe region,constructedfromconcentration cm -1 2perturbedspectraof ovalbuminsolutionsinthenativelyfoldedstateat80 : ( a) synchronousand (b) asynchronouscontourmaps [4] 4 45 [4] Fig.4 2D NIRcorrelationspectrainthe region,constructedfromconcentration cm -1 2perturbedspectraof ovalbuminsolutionsinthenativelyfoldedstateat45 : ( a) synchronousand (b) asynchronouscontourmaps [4] ( : 2 ),,, 80 [20],,,, Ozaki [28] 2000,, 4370cm -1 CH n, (power spectra) ( slicespectra ), 6 7

5 [28] Fig.6 Powerspectraalongthediagonallineintherangeof cm -1 inthesynchronouscontourmaps, constructedfromconcentration 2perturbedspectraofHSAin aqueoussolutionsat45,58,60 and80 [28], cm -1, amidea Π, [5 OH 7] Ozaki,,, 2.3 [43,44], Jacobsen ( EMSC) (PCA) (PLS), 7 45,58,60 80 [28] Fig.7 Slice spectraat 4600cm -1 extractedfrom concentrationperturbedasynchronouscontourmapsofhsain aqueoussolutionsat45,58,60 and80 [28],, :,, 2spiral [45,46] (ATR2FTIR),, Jacobsen ATR2FTIR, PCA PLS 8, ( 8a) EMSC,, 8b EMSC, EMSC, x, y, 9,

6 (a) EMSC (b) [43] Fig.8 NIR reflectancespectraofdryandmoistenedgluten powder (0 33%mc ) : (a) rawspectra[thewaterbands (w) aremarked]; (b) spectracorrectedbyphysicalemsc [43] 25 5,,PC1 PC2,Jacobsen PC1 ;PC2, 2, ( 2 sheet) PLS, 3 ( 43), 12% 33%, 10 1 [4,47 50] Kamishikiryo2Yamashita [51], 10 2 [27],Jacobsen,, [48,52], 9 PLS [43] Fig.9 Score plotsfromaplsregression.glutenspectra ( nm ),wereusedas predictionofthemoisturecontents x inaregressionmodelfor ( y ),rangingfrom0to 33%. (a) PC1scoresvsPC2scoresforthesamplesof0 610%mc ( ),611% 1410%mc ( ),1411% 2410%mc ( ),and24 11% 3310% ( ).Afreeze 2driedsample ( FD),a12%mc,anda33%mcsamplearepointedout. (b) PC1scoresvsmoisturecontent. content.samplesstoredat5 ( c) PC2scoresvsmoisture duringhydrationarepointedout wheretheydonotfollowthetrendofthesamplesstoredat 25 [43], EMSC PLS,, 2helix, 2sheet, [53,54], 2helix 2sheet,Jacobsen [44], ( molΠL)

7 [43] Table2 AssignmentsofNIRregionstosecondarystructures [43] structure characteristicwavelength(nm) 2helix 2 056,2172, a 2239,2289, 2sheet(inter2 andintra 2) 2 205,2264,2313 random a mostimportantwavelengthsfor 2helix a PLS [43] Fig.10 Calculated second2derivativenirspectra,representing afreeze2dried( ),a12%mc ( ),anda33%mc ( ) glutensample: ( a) fullwavelengthregion, nm ; (b) firstovertonesofch x 2str, nm ; (c) amideand side2chaincombinationbands, nm.Thespectra wereconstructedfrompc1andpc2loadingweightsandscores, obtainedinaplsregressionforpredictionofthemoisture contents( y) fromthepreprocessednirspectra ( x) [43] 1 [43] Table1 NIRcombinationbandsandtheirassignments wavelength(nm) assignment glutamine amideaπ amidebπ amidebπ glutamine amideaπ OHstr ΠHOHdef amide ΠCH 2 str CHstrΠCHdef CHstrΠCHdef [43],, (1.0molΠL),,,,,, 2.4 Kovalenko [55],,, Tsenkova [56] PLS ;,Ozaki [57] [58 67], 3, ( cm -1 ), ( cm -1 ) [41,68 74], N H, N H [75] ;,, 3.1 [3,76 80] Ozaki

8 [4], [76], 12,,, ( 170 [81] ),, 11 4% , 4 : CH 2 CH 2 NH CH 2 [6,7,74], 11, Ozaki, 4, (a) (b) [76] Fig.12 (a) Synchronous2DFT 2NIRcorrelationspectrumof Nylon12obtainedfrom30to150 inthe cm -1 region. ( b ) Thecorrespondingasynchronous2DFT 2NIR correlationspectruminthesamespectralregion [76] [76] Fig.11 Temperature2dependent cm [76] FT2NIRspectrainthe regionofnylon12obtainedfrom30to 12 CH 2,5770cm -1, 5840cm cm cm -1,, cm -1 ( 13 ), 12 Ozaki 6750cm -1 NH,, 12 NH ( 14 A B), cm -1 D ; cm -1 C, C,, C, A B, D, NH NH,, 12 13,,, A B, 12

9 ( PNIPAM) PNIPAM( 15 ) (LCST) 32 coil globule [82 84],, PNIPAM, α CH 2 CH δ C O H N CH H 3 C CH 3 15 PNIPAM [77] Fig.15 ChemicalstructureofPNIPAM [77] 16 PNIPAM PNIPAM [2,3,83,84],Wu 3, (a) (b) [76] Fig.13 (a) Synchronous2DFT 2NIRcorrelationspectrumof Nylon12obtainedfrom30to150 inthe cm -1 region. ( b ) Thecorrespondingasynchronous2DFT 2NIR correlationspectruminthesamespectralregion [76] 16 PNIPAM [77] Fig.16 Near2infrared spectrumofapnipamfilmatroom temperature [77] [76] Fig.14 Structure ofhydrogenbondsofamidegroupsin Nylon12 [76] Wu [3,77,79], PNIPAM , 20 ( 17) ( 18),,NH C O, NH NH cm -1, CH 3 CH 2,

0302 20 3 PNIPAM [77] Table3 Frequencypositionandassignmentofcalculatedand observednirabsorptionbands (7000 4000cm -1 ) ofpnipam [77] wavenumber(cm -1 ) calculated observed assignment 1 6 874 6 736 2

10 PNIPAM [77] Table3 Frequencypositionandassignmentofcalculatedand observednirabsorptionbands ( cm -1 ) ofpnipam [77] wavenumber(cm -1 ) calculated observed assignment (N H) f (N H) b amideb+ (N H) b (amide +amide ) +amideb amideb as (CH 3 ) as (CH 2 ) (CH) s (CH 3 ) s (CH 2 ) (N H) b +amide (N H) b +amide amideb+amide amideb+amide (N H) b +amide amide +amide as (CH 3 ) + as (CH 3 ) s (CH 3 ) + as (CH 3 ) as (CH 3 ) + s (CH 3 ) s (CH 2 ) + as (CH 2 ) s (CH 3 ) + s (CH 3 ) s (CH 2 ) + s (CH 2 ) as (CH 3 ) +CH 3 skeletal as (CH 3 ) +CH 3 rocking as (CH 3 ) +CH 2 rocking PNIPAM NIR [77] Fig.17 Variable2temperature ( ,20 intervals) near2infraredspectraofapnipamfilminthe 6447cm -1 range [77] 6830,N H C H, NH, cm -1 PNIPAM (a) (b) [77] Fig.18 (a) Synchronousand ( b ) asynchronous2d 2NIR correlationspectraofapnipamfilminthe range [77] cm -1 Ozaki Wu [78,80,85],, 3.2 [86] [87],, (TGA) (DSC) (LOD) ;,,Camacho, 3 : ( 1 ) ( 2 ) ( 3 ), [88,89] Camacho 66 60,

11 , (MSC),, 19, 4,, cm -1 OH ,,, DSC TGA LOD LOD MSC PLS RMSEP, Camacho,, 0105wt% ( 21 ) 4 PLS (RMSEP) ( R 2 ) [86] Table4 Rootmeansquareerrorsofprediction ( RMSEP) and correlationcoefficients( R 2 ) ofplsmodelsobtainedwithdifferent datapretreatmentanddifferentrepferencemethods [86] calibrationmodel RMSEP R cm (a) (b) MSC [86] Fig.19 (a) RawNIRspectraand the cm [86] (b) MSC2treatedspectrain regionofnylon66conditionedat PLSmodelonrawdata (DSC) PLSmodelonMSCpretreateddata (DSC) PLSmodelonsecondderivedpretreateddata (DSC) PLSmodelonrawdata (TGA) PLSmodelonMSCpretreateddata (TGA) PLSmodelonsecondderivedpretreateddata (TGA) PLSmodelonrawdata (LOD) PLSmodelonMSCpretreateddata (LOD) PLSmodelonsecondderivedpretreateddata (LOD) (PLS), 66 TGA DSC LOS, 20, 3 21 LOD MSC PLS [86] Fig.21 PLS calibrationmodelobtainedfrommsc 2pretreated datausinglodasthereferencemethod [86] 22 DSC MSC 20 DSC TGA LOD [86] Fig.20 ComparisonofmoisturecontentmeasuredbyDSC, TGA,andtheLODmethodfornylon66immersedinwaterat 60 [86],PLS MSC : ; ; CH cm -1, NH amide 4875cm -1, NH,

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