CPYA 4.210 #  X s Layout1 6 D8DD:\ODemo\,Fr,,s $@@d@$@@33333ol "P3 oR S2? ף= ף=Pd1 c +_X1ʿf?    inE+  \C2(STEP 3.) Plot the measured data in a scatter graph. Choose the \C6(Scatter) menu item from the \C6(Plot) menu without selecting any column. In the \C6(Select Columns for Plotting) dialog box you can assign the appropriate columns. In the example, \C1(absnorm) is the Y and \C1(cFe) is the X variable. (You can then customize your graph in Origin, if needed.) c / UȬ57ʿ"8F!? $  inE/ U \C2(STEP 2.) Calculate new variables if necessary, adding a new column first from the \C6(Columns) menu, then setting column values. In this example: \C1(absnorm) = \C1(absorbance) / path length. c +Vw_X1ʿl%kc? f   inE+Vw f \C2(STEP 1.) Enter or import the data into a worksheet. They can be entered manually or imported as a file. Each column or the entire window can be renamed. In this example, \C1(cFe), \C1(cSCN) and \C1(absorbance) could be given column names. (Here, they are imported from the ASCII file Ramette.dat) c WG~sEy?ygW# a]   inEWG a (You may either follow instructions below, or simply push the buttons on the right.) c ! "l?X\D? 5step4  l " !   Step4 @ win -a Graph1; nlsf.cleanupfitdata(); nlsf.Init(); nlsf.Func$=abs; nlsf.numindep=2; nlsf.X1$=ramette_cFe; nlsf.X2$=ramette_cSCN; nlsf.Y$=ramette_absnorm; nlsf.P1=0; nlsf.P2=0; nlsf.P3=1; nlsf.P4=1; nlsf.V1=0; nlsf.V2=0; nlsf.Begin(); nlsf.iterate(30); nlsf.End(); set nlsf_b -c 4; set nlsf_b -w 1000; c  ks ?w? sMstep3  l "  k  Step3 < document -t %YNonLinQ\chem.otp; layer -i ramette_absnorm; c  "l?f? sMstep2  l "    Step2 \ ramette!wks.AddCol(absnorm); ramette_absnorm=ramette_absorbance/1.305; win -a ramette; c | y?U? sMstep1  l " |   Step1 Q doc -t %YNonLinQ\example.otw; open -w %YNonLinQ\ramette.dat; ini.get.filename$=nlsf.ini; ini.Category.ChemEqConstant$=NonLinQ; ini.ChemEqConstant.abs$=user1; ini.ChemEqConstant.GaussBands$=user2; ini.ChemEqConstant.G/GL_bands$=user3; /*run -e %YNonLinQ\iniset.exe %Y;*/ /*file -c %YNonLinQ\user1.fdf %Yfitfunc\user1.fdf;*/ c 'I cʿ4qT?  <  inE'I  \C2(STEP 4.) Activate the plot window, and choose the \C6(Non-linear Curve Fit...) item from the \C6(Analysis) menu. This opens the \C6(Non-Linear Curve Fitting) dialog box and starts the fitting session. First, choose or create the model function. In this example it is \C1(abs), from "ChemEqConstant" category. The parameters of the function are \C1(eX), \C1(eD), \C1(eDX), \C1(Q) referring to \g(e)\-(X), \g(e)\-(D), \g(e)\-(DX) and Q, respectively. Next, assign the appropriate datasets as dependent or independent variables. In the example, \C1(absnorm) is the dependent, \C1(cFe) and \C1(cSCN) are the independent variables. Next, set the starting value of the parameters and start the iteration. After the iteration is complete, you can calculate the confidence intervals and the variance-covariance matrix from the \C6(Non-linear Curve Fitting) dialog box. Parameter values can also be found in the \C6(Results) window. c y \Q~Ŀ0Wv:o 6u  inEy  6 Example: Parameter estimation step by step R   R   R  l " R  3 U R  l " R  P R   R   R  l " R  `P3 R  l " R  P R  R  R  R  R  R   $B T  Notes  This file contains a prepared project to show how the machinery of non-linear parameter estimation works, using the first application example of the paper (see Figure 1 in the paper). The machinery is explained and can be launched by simply pushing buttons in the Layout1 page. Here you find some remarks. IMPORTANT!!! To customize Origin to this and the other examples, you should push the button "Step 1". Experimental data points are imported from the file Ramette.dat, into a prepared worksheet template Example.otw (Step 1. on the Layout1 page). The template contains column labels "M" and "absorbance". They can also be entered/changed when double clicking in the appropriate column heading, and chosing "Properties..." from the drop-menu. First, A/l is calculated in an additional column, using the "Add New Columns..." rolldown command from the Column menu, then the "Set Column Values" command from the same rolldown list (Step 2 on the Layout1 page). In this case, the actual setting is: col(absorbance)/1,305. These commands can also be selected from the column drop-menu. Creation of the plot window is explained in Step 3 on the Layout1 page. Customization of the graph means here changing the axes' labels, plus the color and size of the triangle sym- bols. Non-linear curve fitting is the most complex operation. It is not fully explained in the Layout1 page, so you are advised to read the relevant Help material. If you are a novice to Origin, most important is to understand menu items in the Non-linear Curve Fitting panel. If you are not fam- iliar with non-linear fitting and the JCE paper together with the Notes and Layout1 pages were not sufficient to follow and do this example by yourself, then you are advised to follow tutorials and examples in Origin Help. However, pushing button "Step 4" always works, so you can at least observe the non- linear fitting procedure. An additional hint to what is written in the Layout1 page is that the parameters eX and eD should be marked as not var- ied and their initial values should be put to zero. IMPORTANT NOTICE: If you save the results of your own trials, be sure to save with a different filename, so that you could always re-open the original project.