4Misc_Starth4Platformh@9VersionCheck xHH@Rg(HHdh xHH@Rg(HHdh Layout0xHH@Rg(HHdh x HH(Fg(HHdh ^Graph*tWDashSettings#  ! 6Normal@ System Font Fixed Width<HHHH$$4 4 4 4 4 4 $homepdMacintosh HD:Users:bchica:Documents:N2ase:Conceptual/papers:Paper 1:Resubmission: Macintosh HDBD Resubmission cuPaper 1F/:Users:bchica:Documents:N2ase:Conceptual/papers:Paper 1:Resubmission/ Resubmission Macintosh HDCUsers/bchica/Documents/N2ase/Conceptual:papers/Paper 1/Resubmission/ *RecentWindowsAdvanced Topics.ihfAnalysis.ihfCurve Fitting.ihfDemoLoader.ipfDialog Help.ihfDrawing.ihfErrors.ihfGetting Started.ihfGraph1:E_states,...;E0,E1,E2 vs timeWGraphics.ihfHelp BrowserIgor Reference.ihfLayout0:Table0:E_states.ldTable1:KK 4Misc_EndhTXOPState_Start hPeakFunctions2-64f0;Ta4XOPState_EndhV_ODEStepCompletedr@V_ODEStepSize?V_ODETotalStepsr@V_ODEMinStep?V_ODEFunctionCalls@V_FlagS_nameTable1•Make/D/O/N=(100,4) E_states •SetScale/P x 0,10,E_states •SetDimLabel 1,0,E0,E_states •SetDimLabel 1,1,E1,E_states •SetDimLabel 1,2,E2,E_states •Edit E_states •Edit E_states.ld •E_states [0] [%E0] = 1 •E_states [0] [%E1] = .01 •E_states [0] [%E2] = .01 •Make/D/O/N=(100,4) E_states •SetScale/P x 0,10,E_states •SetDimLabel 1,0,E0,E_states •SetDimLabel 1,1,E1,E_states •SetDimLabel 1,2,E2,E_states •Edit E_states •Edit E_states.ld •E_states [0] [%E0] = 1 •E_states [0] [%E1] = .01 •E_states [0] [%E2] = .01 •Make/D/O/N=(100,3) E_states •SetScale/P x 0,10,E_states •SetDimLabel 1,0,E0,E_states •SetDimLabel 1,1,E1,E_states •SetDimLabel 1,2,E2,E_states •Edit E_states.ld •E_states [0] [%E0] = 1 •E_states [0] [%E1] = .01 •E_states [0] [%E2] = .01 •Make/D/O KK={1,1,1} // rate constants •Edit/K=0 root:KK •Display E_states[] [%E0] •Display E_states[] [%E0] , E_states[] [%E1], E_states[] [%E2] •IntegrateODE/M=1 chem_kin, KK, E_states •ModifyGraph lsize=2,rgb(E_states)=(0,0,0),lstyle(E_states#1)=3,rgb(E_states#2)=(1,39321,19939) •E_states [0] [%E1] = 0 •E_states [0] [%E2] = .01 •IntegrateODE/M=1 chem_kin, KK, E_states •SetAxis/A •E_states [0] [%E2] = .0 •IntegrateODE/M=1 chem_kin, KK, E_states •SetScale/P x 0,.01,E_states •IntegrateODE/M=1 chem_kin, KK, E_states •Redimension/N=(5000,-1) E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •SetAxis/A •IntegrateODE/M=2 chem_kin, KK, E_states •IntegrateODE/M=3 chem_kin, KK, E_states •SetAxis/A •Redimension/N=(500,-1) E_states •IntegrateODE/M=3 chem_kin, KK, E_states •edit •AppendToGraph E0,E1,E2 vs timeW •ModifyGraph muloffset(E0)={0,0.0111111},muloffset(E1)={0,0.0111111},muloffset(E2)={0,0.0111111} •ModifyGraph mode(E0)=3,marker(E0)=19,rgb(E0)=(0,0,0),mode(E1)=3,marker(E1)=19,mode(E2)=3,marker(E2)=19,rgb(E2)=(1,39321,19939) •ModifyGraph muloffset(E0)={0.1,0.0111111} •ModifyGraph muloffset(E0)={0.01,0.0111111},muloffset(E1)={0.01,0.0111111},muloffset(E2)={0.01,0.0111111} •ModifyGraph muloffset(E0)={0.0075,0.0111111} •ModifyGraph muloffset(E1)={0.0075,0.0111111},muloffset(E2)={0.0075,0.0111111} •ModifyGraph muloffset(E0)={0.025,0.0111111},muloffset(E1)={0.025,0.0111111},muloffset(E2)={0.025,0.0111111} •ModifyGraph muloffset(E0)={0.015,0.0111111},muloffset(E1)={0.015,0.0111111},muloffset(E2)={0.015,0.0111111} •IntegrateODE/M=3 chem_kin, KK, E_states •ModifyGraph muloffset(E0)={0,0.0111111},muloffset(E1)={0,0.0111111},muloffset(E2)={0,0.0111111} •Redimension/N=(30000,-1) E_states •IntegrateODE/M=3 chem_kin, KK, E_states •Redimension/N=(300,-1) E_states •SetScale/P x 0,1,E_states •SetAxis/A •IntegrateODE/M=3 chem_kin, KK, E_states •IntegrateODE/M=3 chem_kin, KK, E_states •IntegrateODE/M=3 chem_kin, KK, E_states •IntegrateODE/M=3 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •ModifyGraph lsize=1,mode(E_states)=4,mode(E_states#1)=4,mode(E_states#2)=4 •ModifyGraph mode(E0)=4,mode(E1)=4,lstyle(E1)=3,mode(E2)=4 •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •ModifyGraph mode(E1)=3 •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •Legend/C/N=text0/F=0/A=MC •Legend/C/N=text0/J "Data:\r\\s(E0) E0 Measured\r\\s(E1) E1 (Calc'd)\r\\s(E2) E2Measured\r\rModel\r";DelayUpdate •AppendText/N=text0 "\\s(E_states) E_states[*][%E0]\n\\s(E_states#1) E_states#1[*][%E1]\n\\s(E_states#2) E_states#2[*][%E2]" •Legend/C/N=text0/J "Data:\r\\s(E0) E0 Measured\r\\s(E1) E1 (Calc'd)\r\\s(E2) E2Measured\r\rModel:\r";DelayUpdate •AppendText/N=text0 "\\s(E_states) E_states[*][%E0]\n\\s(E_states#1) E_states#1[*][%E1]\n\\s(E_states#2) E_states#2[*][%E2]" •Legend/C/N=text0/J "Data:\r\\s(E0) E0 Measured\r\\s(E1) E1 (Calc'd)\r\\s(E2) E2 Measured\r\rModel:\r";DelayUpdate •AppendText/N=text0 "\\s(E_states) E_states[*][%E0]\n\\s(E_states#1) E_states#1[*][%E1]\n\\s(E_states#2) E_states#2[*][%E2]" •Layout •ShowTools/A arrow •Layout •DrawText 50,95.5,"KK[1]" •DrawText 105,95,"KK[2]" •IntegrateODE/M=1 chem_kin, KK, E_states •IntegrateODE/M=1 chem_kin, KK, E_states •HideTools/A •ShowTools/A arrow •DrawText 217.5,90.5,"KK[0]" •DrawText 272,90,"KK[1]" •HideTools/A •SavePICT/E=-5/B=288 as "kinmodel graph1.png" !!\ `dڄE_states,?????x(5?p??W?yZA?UN?S?,&D?Zj(?%02 ?l-v??R^]??p X??̗yg?n)?! ?Hi ?x ߥ?GD\?ш?OJ?kxU?SW k?_5Q?n'p?p̢_*?8pt?O p?B 3zm?Cv4?Ə?䈦?S3?u]U?I$?_U,?'F?@? 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X?y?;㚕?໕?Evܕ?Q1?χ]?1 !=?m\?6{?Pq?2?Ԗ?3t?P$ ?"'?MlA?Z?zs?7?܃W?h?~ϗ?f嗙??[ ?z k ?2?zD?3~U?e?E0E1E2,nXKK???????XttKK1???????  expt data!]a!ڛtimeW????$@9@N@^@f@n@r@?ڛE0????X-:V@*U@^+eT@'0)N@o E@r:@T=@@m2*A@\ڛE1???? no *?m\6N@n @ܬM(!@sͫv7@~4@d?F5@YڛE2????U8@w6B@HxC@ @A@0΄Ok@@  Packages!]  NewGlobalFit!D]7NewGF_RebuildCoefListNow?FitCurvePointsi@NewGF_MaxItersD@NewGF_NewSetupNameNewGlobalFitSetup@@ q%ǎ%ǎNewGF_DataSetListWave????Y WavesX WavesFunction# Coefsq@@e%ǎ%ǎNewGF_MainCoefListWave????Coefs- K0M`%ǎ-ǎNewGF_DataSetListSelWave?????.H`7%ǎ%ǎNewGF_MainCoefListSelWave????backColorsĊ@%ǎ%ǎPNewGF_LinkColors????վ\ڞ;$rsѪ#<[ԾN Sڷ`ᢋ6)nx@VŏI߰e规1.i}E̔D|j߳-2dްJWә?woخ(7_ٷR Os6<nSVڷ`I)x1@i߰eD.|ô}-Edްj?2wʹ(J_ٷWRo;7rѾ# O[վԾ\N $<H*hVDփq#鯜_Ilۓɽ۶3$!mN<z*ۖhV$҈m$HEm3q!_MyHҸT3@%ǎ%ǎNewGF_CoefControlListWave????Data SetNameInitial GuessHold?EpsilonLTH%ǎ%ǎNewGF_CoefControlListSelWave????B  NewGlobalFit_StoredSetups!]  LastSetupSaved!]NewGF_RebuildCoefListNow?FitCurvePointsi@NewGF_MaxItersD@DoConstraintsDoWeightingDoMaskingDoCovarMatrix?DoCorelMatrix?MakeFitCurves?AppendResults?DoResiduals?DoLogSpacingDoQuietDoFitProgressGraph?NewGF_NewSetupNameNewGlobalFitSetup@6@ 81ǎ1ǎNewGF_DataSetListWave????Y WavesX WavesFunction# Coefsq@@1ǎ1ǎNewGF_MainCoefListWave????Coefs- K0%M`{1ǎ1ǎNewGF_DataSetListSelWave?????H`v1ǎ1ǎNewGF_MainCoefListSelWave????backColors@1ǎ1ǎPNewGF_LinkColors????վ\ڞ;$rsѪ#<[ԾN Sڷ`ᢋ6)nx@VŏI߰e规1.i}E̔D|j߳-2dްJWә?woخ(7_ٷR Os6<nSVڷ`I)x1@i߰eD.|ô}-Edްj?2wʹ(J_ٷWRo;7rѾ# O[վԾ\N $<H*hVDփq#鯜_Ilۓɽ۶3$!mN<z*ۖhV$҈m$HEm3q!_MyHҸT%@1ǎ1ǎNewGF_CoefControlListWave????Data SetNameInitial GuessHold?EpsilonLTs1ǎ1ǎNewGF_CoefControlListSelWave????B  WindowCoordinates!h\ "h@$1ǎ1ǎ W_windowCoordinates ????NewGlobalFitPanel45420911698507272715641windowNamelefttoprightbottompanelResscreenReswidthPointsheightPoints "%( * // Platform=Macintosh, IGORVersion=8.040, architecture=Intel, systemTextEncoding="MacRoman", historyTextEncoding="UTF-8", procwinTextEncoding="UTF-8", recreationTextEncoding="UTF-8", build=34722 #pragma TextEncoding = "UTF-8" Silent 101 // use | as bitwise or -- not comment. DefaultFont "Helvetica" MoveWindow/P 5,75,1254,560 Table0() Layout0() MoveWindow/C 2,340,1682,1042 Table1() Graph1() KillStrings/Z root:gWMSetNextTextFilesTextEncoding Window Graph1() : Graph PauseUpdate; Silent 1 // building window... String fldrSav0= GetDataFolder(1) SetDataFolder root:'expt data': Display /W=(821,45,1440,464) ::E_states[*][%E0],::E_states[*][%E1],::E_states[*][%E2] AppendToGraph E0,E1,E2 vs timeW SetDataFolder fldrSav0 ModifyGraph mode(E0)=4,mode(E1)=3,mode(E2)=4 ModifyGraph marker(E0)=19,marker(E1)=19,marker(E2)=19 ModifyGraph lSize(E_states)=2,lSize(E_states#1)=2,lSize(E_states#2)=2 ModifyGraph lStyle(E_states#1)=3,lStyle(E1)=3 ModifyGraph rgb(E_states)=(0,0,0),rgb(E_states#2)=(1,39321,19939),rgb(E0)=(0,0,0) ModifyGraph rgb(E2)=(1,39321,19939) ModifyGraph muloffset(E0)={0,0.0111111},muloffset(E1)={0,0.0111111},muloffset(E2)={0,0.0111111} Legend/C/N=text0/J/F=0/A=MC/X=23.31/Y=28.38 "Data:\r\\s(E0) E0 Measured\r\\s(E1) E1 (Calc'd)\r\\s(E2) E2 Measured\r\rModel:\r" AppendText "\\s(E_states) E_states[*][%E0]\n\\s(E_states#1) E_states#1[*][%E1]\n\\s(E_states#2) E_states#2[*][%E2]" SetDrawLayer UserFront SetDrawEnv xcoord= abs,ycoord= abs,arrow= 1 DrawArc 257.5,97,50,20,-200 SetDrawEnv xcoord= abs,ycoord= abs,arrow= 1 DrawLine 217.5,92,247,92 SetDrawEnv xcoord= abs,ycoord= abs DrawText 201.5,99.5,"E\\B0" SetDrawEnv xcoord= abs,ycoord= abs DrawText 254.5,99.5,"E\\B1" SetDrawEnv xcoord= abs,ycoord= abs DrawText 304,99.5,"E\\B2" SetDrawEnv xcoord= abs,ycoord= abs,fsize= 10 DrawText 217.5,90.5,"KK[0]" SetDrawEnv xcoord= abs,ycoord= abs,fsize= 10 DrawText 272,90,"KK[1]" SetDrawEnv xcoord= abs,ycoord= abs,arrow= 1 DrawLine 272,92,301.5,92 SetDrawEnv xcoord= abs,ycoord= abs,fsize= 10 DrawText 246.5,45,"KK[2]" EndMacro Window Table1() : Table PauseUpdate; Silent 1 // building window... Edit/W=(1441,45,1687,298) KK ModifyTable format(Point)=1 EndMacro Window Layout0() : Layout PauseUpdate; Silent 1 // building window... NewLayout/W=(1019,340,1674,866) if (IgorVersion() >= 7.00) LayoutPageAction size=(612,792),margins=(18,18,18,18) endif ModifyLayout mag=2 SetDrawLayer UserFront SetDrawEnv arrow= 1 DrawArc 90.5,102,50,20,-200 SetDrawEnv arrow= 1 DrawLine 50.5,97,80,97 DrawText 34.5,104.5,"E\\B0" DrawText 87.5,104.5,"E\\B1" DrawText 137,104.5,"E\\B2" SetDrawEnv fsize= 10 DrawText 50.5,95.5,"KK[1]" SetDrawEnv fsize= 10 DrawText 105,95,"KK[2]" SetDrawEnv arrow= 1 DrawLine 105,97,134.5,97 SetDrawEnv fsize= 10 DrawText 79.5,50,"KK[2]" EndMacro Window Table0() : Table PauseUpdate; Silent 1 // building window... Edit/W=(1125,179,1680,739) E_states.ld ModifyTable format(Point)=1 EndMacro N#pragma TextEncoding = "UTF-8" #pragma rtGlobals=3 // Use modern global access method and strict wave access. #include Function chem_kin(pw, tt, yw, dydt) Wave pw // parameter wave (input) Variable tt // x value at which to calculate derivatives Wave yw // wave containing y[i] (input) Wave dydt // wave to receive dy[i]/dx (output) dydt[0] = -pw[0]*yw[0] + pw[2]*yw[2] // E0 = - E0 reduction + E2 H2 evolution dydt[1] = pw[0]*yw[0] - pw[1]*yw[1] // E1 = E0 reduction - E1 reduction dydt[2] = pw[1]*yw[1] - pw[2]*yw[2] // E2 = E1 reduction - E2 H2 evolution return 0 END Function Fit_Chem_kin(pw, yw, xw) : FitFunc wave pw, yw, xw //pw[0]= Y shift (y0) //pw[1]= Scalar (Ao) //pw[2]= Rate (a) Make/O/D/n=1 pODE pODE[0]=pw[2] yw[0]=pw[1] IntegrateODE /X=xw chem_kin, pODE, yw yw += pw[0] End Make/O/D P2={10,900,0.1} //Initial guess FuncFit/NTHR=0 FitExpDecay P2 YData /X=XData /D=fit_yData CurveFit exp yData /X=xData /D