new esfit

[palppalp]

tl;dr I updated to a dev version and then had the audacity to complain about change

having finally got esfit working again I noticed that esfit interactive tool now plots with units however it plots the index of spectrum i.e points 1-2048 rather than field /G or field /mT
additionally the parameters get renamed. from what I called sys0.g to arg1.g rather than just displaying g

also im not sure how easy it is to interpret RMSD rather than log(RMSD) the graph jumps about a lot and does not show scale very well.

https://postimg.cc/McDCcYpF

%data processing for EPR of Ti (III)

clc,clf,clear;

[B0,spc0] = eprload('REDACTED'); %room temp solution loads .spc file but not .par file
B0 = B0 * 0.1; %gauss to mT
plot(B0,spc0);
Exp.Temperature = 290; %K approx
Exp.mwFreq = 9.321743; % GHz change to extracting from .par file in future when external freq counter not used

Exp.Range = [min(B0) max(B0)]; % mT

% Set up spin system with starting parameters

Sys0.S = [1/2];
Sys0.g = [1.95];
Sys0.Nucs = 'Ti';% natural abundance ti47 ti49
Sys0.A = [60]; %MHz
Sys0.lwpp = 0.6;

% Set up Vary structure with all parameters that can be varies
SysVary.g = [1]*0.01;
SysVary.lwpp = 0.1;
SysVary.A = [60];

% Call esfit
esfit(spc0,@garlic,{Sys0,Exp},{SysVary});
% (CALLING SYNTAX WILL CHANGE FOR FINAL 6.0 RELEASE)

[Stefan Stoll]

No need to apologize for pointing out issues and suggesting improvements! This is a development version after all, and things can be tweaked.

• We have now added a checkbox that allows you to switch between RMSD and log(RMSD). It will be available in the next 6.0.0-dev release.
• To provide the actual horizontal axis, use FitOpt.x = B, where B is your field vector.
• The change in display names is a consequence of making esfit a lot more general. You can now also fit parameters from the experiment structure (a much requested feature!), which is the second argument. For example, if you fit the microwave phase, it would show up as arg2.mwPhase in the list.