应用红外光谱技术快速检测月桂酸单甘油酯的品质指标

282Vol.28,No.220082ACTAOPTICASINICAFebruary,2008:025322239(2008)02203262053(,310029),,,,,PRMSEr,PRMSE=3.6376,r=0.9950,PRMSE=1.4764,r=0.9795,PRMSE=1.2859,r=0.9247,;;;;TH744.1A:2007206222;:2007208222:(30671213)(02411):(1964-),,,,,E2mail:[e-mail]3E2mail:[e-mail]lityIndicatorsinGlycerolMonolaurateProductsUsingFourierTransformInfraredSpectroscopyFengFengqinZhangHuiWangLiHeYong(CollegeofBiosystemsEngineeringandFoodScience,ZhejiangUniversity,Hangzhou,Zhejiang310029,China)AbstractGlycerolmonolaurate(GML)isafoodadditivewhichiswidelyused.Theproductspreparedbyesterificationofglycerolandlauricacidfollowedbymoleculardistillationhavelauricacid,glycerolandotherimpurities.Todetecttheglycerolmonolaurate,lauricacidandglycerolintheproductsisaverytediousprocessusingtraditionalmethodssuchaschemicaltitrimetryandgaschromatography.Forfastqualitydetectionoftheproductsthathasbeenanalyzedongaschromatography,Fouriertransforminfraredspectroscopy(FTIS)wasusedinthisstudy.Principalcomponentanalysis(PCA)andback2propagationartificialneuralnetworks(BP2PANN)wereusedtobuildtheregressionmodel.Thenthismodelwasusedtodetecttheglycerolmonolaurate,lauricacidandglycerolofsamplesinthevalidationsetaccordingtotheirspectra.Rootmeansquareerrorprediction(RMSEP)andcorrelationcoefficient(r)ofpredictionwereusedastheevaluationstandards,thepredictedresultsofGMLwasPRMSE=3.6376,r=0.9950,thepredictedresultsofglycerolwasPRMSE=1.4764,r=0.9795andthepredictedresultsoflauricacidwasPRMSE=1.2859,r=0.9247.Theresultsindicatedthatitwasfeasibletodetectglycerolmonolaurate,lauricacidandglycerolcontentusingspectroscopictechnique.Keywordsmedicalopticsandbiotechnology;Fouriertransforminfraredspectroscopy;qualitydetectionofglycerolmonolaurate;principalcomponentanalysis(PCA);back2propagationartificialneuralnetworks(BP2ANN)1(Glycerolmonolaurate,GML)Monolaurin,Lauricidin,CH3(CH2)10COOCH2CHOHCH2OH,,,,,pH,pH482::,,,[1],(Fouriertransforminfraredspectroscopy,FTIR),,[2][3],[4](2DFTIR);[5],,(Principalcomponentanalysis,PCA),,,,[68],22.1,180,,SP26890,N22000JASCOModelFT/IR24100,7800350cm-1,4000400cm-1,16cm-18cm-14cm-11cm-1,4cm-125,95%(,)5%,5mm,2mm,16,FT/IR24000SpectraMangerVersion2TheUnscrambler 9.6(CAMOSoftwareAS,Norway)MatlabR2006b(TheMathWorks,Inc.USA)OV217(1.5m,3mm,),(FID)320,330,3:130220,10;220280,15;28010min,60mL/min[1],,,,,2.2p:x1,x2,,xp,n,np,p:y1,y2,,yp,:y1=l11x1+l12x2++l1pxp,y2=l21x1+l22x2++l2pxp,,yp=lp1x1+lp2x2++lppxp,(1)y1,y2,,yp,,,72328px1,x2,,xpy1,y2,,yp1+2++p,y1(),y2,y1,y2,,yk(kp),,:1)X;2)XR;3)RL(x);4),,;,,,k(kp),k,Lk:y1=l11x1+l12x2++l1pxp,y2=l21x1+l22x2++l2pxp,,yk=lk1x1+lk2x2++lkpxp.(2)5),33.1,,1,4,:(),0.993.22(,)2,2,,,1Fig.1Gaschromatogramsofatypicalsample2Fig.2IRtransmittancespectraoftensamples3.3,(Movingaveragesmoothing),3,,(MSC)(SNV)[9]3.43736,,,,TheUnscrambler 9.6,1015(Reliabilities)90.787%,(Residualvariances,RV),(RMSEP),5,5,8232::1Table1Thereliabilitiesandresidualvariances(RV)ofprincipalcomponents(PCs)PrincipalcomponentReliabilities/%RV/10-3PC140.44323.49PC273.01710.64PC381.3767.347PC486.9375.153PC590.7871.014PC693.8082.443PC795.3001.854PC896.4643.634PC997.1801.113PC1097.4291.3953.55,,,nm5,3,8Trainlm,L2M,;(Learngdm),Matlablearngd,,,,010,1,Logsig(S),Logsig()(0,1);(Msereg),,,;1000,0.0001,,,,3,(),3(a),(b),(c)Fig.3PredictedresultsofGML(a),glycerol(b),lauricacid(c)3(a),PRMSE=3.6376,r=0.9950;3(b)(Glycerol),PRMSE=1.4764,r=0.9795;3(c)(Lauricacid),PRMSE=1.2859,r=0.9247,0.9950,,,492328,(),,,,,,,,,1FengFengqin,YangHongjie.Studyonthemethodforthedeterminationofglycerolmonolaurate(GML)byGC[J].J.ChineseInstituteofFoodScienceandTechnology,2005,1(5):5963,.[J].,2005,1(5):59632ShiYouming,LiuGang,LiuJianhongetal..IdentificationofauriculariaauriculafromdifferentregionsbyFouriertransforminfraredspectroscopy[J].ActaOpticaSinica,2007,27(1):129132,,.[J].,2007,27(1):1291323LiuGang,XingDa,WangHaiminetal..StudyofproteininhumangallstonesbyFouriertransforminfraredspectroscopyandsurface2enhancedRamanspectroscopy[J].ActaOpticaSinica,2002,22(4):441446,,.[J].,2002,22(4):4414464TiangGe,WuQiong,SunSuqinetal..Studiesonpre2meltingandcrystallizationprocessofbiosynthesizedpoly(32hydroxybutyrate)usingtwo2dimensionalFourier2transforminfraredspectroscopy[J].ChemicalJ.ChineseUniversities,2002,23(8):16271631,,.(2DFTIR)(PHB)[J].,2002,23(8):162716315HuangMingzhi,ChenWeimin,HuangKelongetal..Monitoringofsolid2phasesynthesisof72fluoro22H21,42benzoxazine23(4H)2onesviaFTIRspectroscopy[J].ChemicalJ.ChineseUniversities,2006,27(11):21172119,,.FTIR7222H21,4223(4H)2[J].,2006,27(11):211721196HeY,FengSJ,DengXFetal..StudyonlosslessdiscriminationofvarietiesofyogurtusingtheVisibleNIR2spectroscopy[J].FoodRes.Int.,2006,39(6):6456507HeY,LiXL,DengXF.DiscriminationofvarietiesofteausingnearinfraredspectroscopybyprincipalcomponentanalysisandBPmodel[J].J.FoodEngeering,2007,79(4):123812428HeYong,FengShuijuan,LiXiaolietal..Studyonfastdiscriminationofvarietiesofacidophilousmilkusingnearinfraredspectra[J].SpectroscopyandSpectralAnalysis,2006,26(11):20212023,,.[J].,2006,26(11):202120239ChuXiaoli,YuangHongfu