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Q?G %?rB?18?6k? l?%;?1oG ?ަ\|?iˢ?%]:n?X.8? {?oY?B9ݓ?,t| 4?yCg?TB?ύA(?[?ڦ?xؘ9?D?l?a|ն?U~?N?@X|*8?60?y?Bs?)X8?Nz?+)?U'?ܦ?p+N?h?Xu?j:?W ]B?)-!gU?td?eq?"y??tcW?g6@?;Try?XX)z?tˇ6vr?_0h?x \?N?>q>?N-?eW?*e?YLT?Niԇ?bN?n ?Ә@K?;t?ȡ?84"?ז?B?xq'm?by9٭?y?q?6S?r15?5?k?9*?Лg?=K-?}z?>__WIOTN (  Gfffff?Կ(G G o92 R wl  wavelength, nm R I2  c(I2), M R DMSO  c(DMSO), M R ABS` 8 absorbance R B` 4 GaussBands fit of ABS R   R @ R  "&@5 5 R @4 5 R   R  P R   R @ R  "&@64 R @54 R   R  P R  R  R  R  R  R  s OriginalDatac ^DLPC:\ORIGIN,Fr,,s ^@?@@?@l "45M (? ף= ף= Pd c #c5fffff?Կ(G>>__WIOTN (  Gfffff?Կ(G G o92 R wl  wavelength, nm R I2  c(I2), M R DMSO  c(DMSO), M R  ABS` 8 absorbance R   R @ R  "&@5<5 R @4<5 R   R  P R   R @ R  "&@64 R @54 R   R  P R  R  R  R  R  R  s SpectraC M C M C:\JCHEME Fr,,s x@@4@xxxxxx1@Q??}In17?  S2? ף= ף=Pd1 c #6"z'o?7] C?(j>>?_1 ( Xj"z'o?7] C?(j j x@@4@g1@Q??}I c > Wei?>D? ) >>Legend  l "@>  ) \L(1) measured \L(2) fitted c Lڛw@7 QX? >>D@YL  l "&M  Absorbance c   }@n( >>BXB  l "&   Wavelength, nm R  `" R `" R   R   R l "@ ? R @7  R  l " R  P R   R   R l "]U@Sj ? R @?7x@ R  l " R  P R  R  R  R  R  R  OLDREDIR @ wl @ cI2 MbP? cDMSO ףp= ? DEC (ۿ GI2 #4.@ GCOM ^iUa@ SUM BN? CCOM A? ABS 9ϡ4?  B5T  Start Data: OriginalData_ABS Model: GaussBands (Starting parameters from the 2wlFit session) lmI2 518 AI2 950 wI2 0.5 lmCOM 446 ACOM 1483 wCOM 0.5 Q 10.25  17]T  Results Data: OriginalData_ABS Model: GaussBands Chi^2 = 0.00006 lmI2 516.60819 0.13036 AI2 438.39715 1.23449 wI2 0.36729 0.00111 lmCOM 447.15572 0.10325 ACOM 693.10637 2.10067 wCOM 0.40893 0.00107 Q 12.87332 0.135  49T  Notes . Fitting Gaussian spectral bands and equilibrium quotient to measured spectra of mixtures with different initial concentrations (Figure 3a of the paper) Measured data (954 points) are found in the worksheet called "OriginalData". Graph of the measured points and the fitted curves are found in the plot window "Spectra". Starting parameters are found in the "Start" window. Results of the fit are found in the "Results" window. The fitted curves generated by the NLSF session are found in the "PlotData" worksheet. IMPORTANT NOTICE: To perform a simple fit to one single dataset, all data are contained in one dataset, which would result in interconnected curves. To avoid this interconnection, an extra data point is added in the "PlotData" worksheet after each wavelength series with a 531 nm entry and no absorbance value. This correction has been done after the generation of the fitted curves, inserting rows after each 530 nm entry. Here, the fitting function GaussBands was used from the "ChemEqConstant" category. This function is not given as a formula but as a script, using Origin's LabTalk language. The script can be seen in the function description file and looks like: dEc = 1239.8424/wl-1239.8424/lmI2; GI2 = (AI2/(wI2*sqrt(PI/2)))*exp(-2*(dEc/wI2)^2); dEc = 1239.8424/wl-1239.8424/lmCOM; GCOM = (ACOM/(wCOM*sqrt(PI/2)))*exp(-2*(dEc/wCOM)^2); SUM = cDMSO + cI2 + 1./Q; cCOM = (SUM - sqrt(SUM^2-4.*cI2*cDMSO))/2; abs = GI2 * cI2 + cCOM*(GCOM-GI2); The script makes the computation more easy to overlook, and avoids repetitive calculations of the quantity SUM. In order to further simplify the formulae, equation 15 of the paper was slightly re- arranged (both numerator and denominator divided by Q and simpli- fied afterwards). The assignement of datasets to variables is as follows: (independent) originaldata_abs to abs (dependent) originaldata_wl to wl (dependent) originaldata_i2 to cI2 (dependent) originaldata_dmso to cDMSO The Gaussian band parameters in the function are: I2 band complex band wavelength at band maximum lmI2 lmCOM area AI2 ACOM width wI2 wCOM Initial values of the parameters (listed in the "Start" window) are taken from the results of the two-wavelengths fit shown in the project file 2wlFit.OPJ. EXPLANATIONS of how the non-linear curve fitting works can be found in the project files Example.OPJ and 2wlFit.OPJ.