Weighting of simulations
Posted: Wed Feb 21, 2018 10:22 am
Hi,
I'm trying to simulate and fit two systems to several spectra, showing progression of weighting/majority contributions of one system to the other. However, this has been difficult to make sense of in regards to the Sys.weight variable. For a comparison, I have done the weighting progression manually (i.e. simulate each of the systems, multiply one by 0.9 and the other by 0.1 and add together, then 0.8 & 0.2, 0.7 & 0.3 etc.). A figure of this is attached.
When I take one of the spectra, and try to fit it with a Sys1 and Sys2 (relevant segment of code attached below) and it works but I get a 'best fit' of about 75 'weight' for Sys1, and 25 for Sys2 (only varying weight and line width). A screen shot of the fitting window is also attached. However, you can see from my manual weighting figure the spectrum looks very much like the purple line, which was a 10% Sys1 to 90% Sys2 simulation.
Am I misunderstanding how the Sys.weight function works?
Thanks,
Anna
I'm trying to simulate and fit two systems to several spectra, showing progression of weighting/majority contributions of one system to the other. However, this has been difficult to make sense of in regards to the Sys.weight variable. For a comparison, I have done the weighting progression manually (i.e. simulate each of the systems, multiply one by 0.9 and the other by 0.1 and add together, then 0.8 & 0.2, 0.7 & 0.3 etc.). A figure of this is attached.
When I take one of the spectra, and try to fit it with a Sys1 and Sys2 (relevant segment of code attached below) and it works but I get a 'best fit' of about 75 'weight' for Sys1, and 25 for Sys2 (only varying weight and line width). A screen shot of the fitting window is also attached. However, you can see from my manual weighting figure the spectrum looks very much like the purple line, which was a 10% Sys1 to 90% Sys2 simulation.
Am I misunderstanding how the Sys.weight function works?
Thanks,
Anna
Code: Select all
Sys1.g = 2.00473;
Sys1.Nucs = 'B,1H,14N,1H';
Sys1.n = [1 18 6 9];
Sys1.A = [8.3 1.5 1.2 2.8]*2.804;
Sys1.lwpp = [0.3];
Sys1.weight = 75;
Vary1.lwpp = [0.15];
Vary1.weight = 10;
Sys2.g = 2.0064;
Sys2.Nucs = '14N';
Sys2.n = [1];
Sys2.A = [13.3]*2.804;
Sys2.lwpp = [0.2];
Sys2.weight = 25;
Vary2.lwpp = [0.15];
Vary2.weight = 10;
Exp.mwFreq = 9.485481;
Exp.CenterSweep = [338 10];
Exp.nPoints = 2048;
esfit('garlic',y2,{Sys1,Sys2},{Vary1,Vary2},Exp,[]);