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NLSF_B1  ib?.<?ޔs?Ե,?PU?NJ? }Sbb?`!?(=n ?.?8-,Ri?KEWv.??Mx?MZ^?6_O?n=E~?yIGӳ?:;?j[`@?K+yQ?J? !??# ?0?Gk?=Tw@? ~?;-?yR1?o?Uos?b2|L?5ˀ&?BJI ?J>?g,?u !?(t]q?F7O?haOm-?N2 ?@AY?6P\?tx`?癌?` m?}O?~ D6$2?zND?tW((?sM?h7v?^{*t?Tc?n?->8rT?䬊X:?~t !?> ? s I2DMSO2wD PTC:\ORIGIN,FrFFs ^@?@"@? @l "4K& "(? ף= ף= Pd c #dd(I>>__WIOTN (  Id(I I -e2{{{{ R  cD  c(DMSO) M R  cX`  c(I2) M R  A446` u absorbance at 446 nm R  A518` u 8 absorbance at 518 nm R   R @ R  "&@5K R @4K R   R  P R   R @ R  "&@L4 R @K4 R   R  P R  R  R  R  R  R  s NLSFa?PO 6 C:\ORIGIN,Fr,,s ^@@?@"@?<@l "4> (? ף= ף= Pd c #c5fffff?Կ(+>>__WIOTN (  +fffff?Կ(+ + o92 R <A ( Independent variable R <A1 Independent variable R <B`  abs fit of A446 R <A2 ( Independent variable R  <A3 Independent variable R  <B1 `  abs fit of A518 R  R @ R  "&@5> R @4> R   R P R  R @ R  "&@?4 R @>4 R   R P R  R  R  R  R  R  s Plot1*6 M 6 M C:\ORIGIN,Fr,,s ?{Gz?@???n۶mۚn15?t  S2? ף= ף=Pd1 c wFЌ?F? Mq   l$ "wF  518 nm c JO?HdQ6? Mq  l$ "JO  446 nm c 4%X?uVo9.?>>OB  .001 c AQ%Q? >>D@YL  l$ "&GW  Measured absorbance c D ` LԖ?΁_? >>BXB  l$ "&D ` DMSO concentration, mM R  p` R  p` R <` R  < ` R  R  R l$ "@ o: R @5t ? R l " R P R  R  R l$ "-6@2? R @?5 R l " R P R  R  R  R  R  R  cX MbP? cD ףp= ? OLDREDIR @  E T StartFit Data: I2DMSO2w_A446,I2DMSO2w_A518 Model: abs Starting parameters: eX 100 eD 0 (not varied) eDX 1000 Q 10 eX_2 1000 eDX_2 100  46T  Results Data: I2DMSO2w_A446,I2DMSO2w_A518 Model: abs Chi^2 = 0.00005 eX 133.10251 11.757 eD 0 0 eDX 1483.86412 72.38667 Q 10.24759 1.11269 eX_2 950.30232 8.68135 eDX_2 141.788 44.56101  2T  Notes  This file contains the results of the two-wavelength fit of the non-linear function "abs" used to fit Ramette's data in the Examle.OPJ project. This time, input data (contained in the I2DMSO2w window) are from Figure 2 of the paper. In this project: I2DMSO2w window contains measured data StartFit window contains initial parameters Plot1 window contains the diagram NLSF window contains calculated data to trace the fitted curves Results window contains the fitted parameters and their standard deviations The main differences with respect to the Example.OPJ project are that i) the fit is performed to two datasets simultaneously ii) there are no step-by-step instructions available, only the results are shown. IMPORTANT NOTICE: If you are not familiar with non-linear fitting and Origin, you are supposed to study Example.opj first. You should also push the button "Step 1" in the Example.OPJ project to customize Origin, to include user defined functions used in the worked examples. Despite the fact that only results are shown here, you can easily repeat the fitting procedure, either continuing with all the windows open, or closing and removing the Results and NLSF windows. If you save your results, be sure to save them with a different filename, so that you could always re-open the original project. To do the fit, the plot window Plot1 should be selected as active, then the Non-Linear Curve Fit... from the Analysis roll-down menu. From the "Function" "Select" check- box (leftmost f(x) button), select "abs" function from the "CHEMEQCONSTANT" category. Select the "Action" "Dataset" checkbox, (lone-standing worksheet button), and check "Multiple Datasets". (When checking it, "Add Data" and "Remove Data" buttons, along with the "Parameter Sharing" listbox become available.) Click now Add Data. This action allows you to fit your function to two datasets, which is reflected in the updated Variables:Datasets list box. There are now two entries for each variable, with each entry being indexed, here absnorm(1), cX(1), cD(1), absnorm(2), cX(2), cD(2). (You might add more datasets clicking again Add Data, or remove them one-by-one, by clicking on the Remove Data button.) Next, assign the variables to datasets. Select absnorm(1) variable and assign it to i2dmso2w_a446, then cX(1) to i2dmso2w_cx, cD(1) to i2dmso2w_cd, absnorm(2) to i2dmso2w_a518, then cX(2) to i2dmso2w_cx and cD(2) to i2dmso2w_cd again. (i. e., absorbance datasets at both 446 and 518 nm are considered as functions of the same set of cX and cD concentrations.) Next, eX and Q must be checked as "shared" by double- clicking them in the "Parameter Sharing" dialogue box, as they are common for both datasets. (Double-clicking again a shared parameter, it becomes unshared again.) Next, initial parameters should be set in the "Action" "Fit" check-box (next button with traffic lights). Un- check the "Vary?" box for eD, and set its value to zero. Other parameters are set to the initial values listed in the StartFit window, keeping the "Vary?" boxes checked. As it can be seen, an "educated guess" up to their order of magnitude would do for this non-linear fit, as it is a smooth function. All you have to do now is start the non-linear fitter by pushing the 1 Iter. (one iteration) or 10 Iter. button. 10 iterations are usually largely enough for convergence and solution for simple, smooth curves. (Actually, three to four iteration steps already give solution in this case, depending on the "Tolerance" settings in the "Options" "Control" dialogue box.) At this stage, you might continue with further iteration steps, checking out the improvement of the error of parameters, or switch to the "Action" "Results" box, to generate results as confidence intervals of the parameters, prediction band of the fitted curve, residual plots, etc... You may also click on the "Done" button of the "Fitting Session" box (traffic lights icon). After pushing the "Done" button - depending on the choice of the results options switched on in the [CONTROLS] section of the function definition file - results will be generated (in this case, a fitted curve is generated with parameters pasted, and a separate Results window as well). More detailed explanations can be found in the Help topics Origin. Enjoy your fitting session!