Small changes
This commit is contained in:
bartels-rausch committed
1 parent
4f21681cf6
commit
74292eebd3
2 files changed
+25
-27
No files matched your search
@@ -339,6 +339,8 @@ else
|
||||
DataTable.peakPosition(p.Results.tableSelection,:) = tmpFitResults(p.Results.tableSelection,:).peakPosition;
|
||||
DataTable.peakArea(p.Results.tableSelection,:) = tmpFitResults(p.Results.tableSelection,:).peakArea;
|
||||
DataTable.peakFWHM(p.Results.tableSelection,:) = tmpFitResults(p.Results.tableSelection,:).peakFWHM;
|
||||
% added 6.2025 tbr
|
||||
DataTable.peakBackground(p.Results.tableSelection,:) = tmpFitResults(p.Results.tableSelection,:).peakBackground;
|
||||
%%
|
||||
|
||||
|
||||
|
||||
+23
-27
@@ -1,15 +1,18 @@
|
||||
function DataTable = nappFitGaussXps(DataTable,varargin)
|
||||
%nappFitGaussXps fits PE spectra with up to 4 or 5 Gauss peaks. Different sets
|
||||
%of constrains can be used.
|
||||
% nappFitGaussXps fits photoelectron (PE) spectra with up to 4 or 5 Gaussian peaks.
|
||||
% It allows different sets of constraints for the fitting process.
|
||||
%
|
||||
% INPUT:
|
||||
% DataTable: Table containing the spectral data to be fitted.
|
||||
% varargin: Additional optional parameters for customizing the fit.
|
||||
%
|
||||
% OUTPUT:
|
||||
% DataTable: The input table, now including the results of the peak fitting.
|
||||
%
|
||||
% FileList =
|
||||
% nappFitGaussXps(FileList,tmpFitParameters,'tableSelection',tmpDataSelection);
|
||||
%
|
||||
% *input*
|
||||
% FileList: data table tmpFitParameters: You can give settings for the 4
|
||||
% peaks (5 in some cases), use small (negligible) values if you are
|
||||
% interested in less than 4 peaks.
|
||||
%
|
||||
%%
|
||||
% % „position“ mode
|
||||
% tmpFitParameters.peakArea = [abs#1 abs#2 abs#3 abs#4];
|
||||
% tmpFitParameters.peakWidth = [abs#1 abs#2 abs#3 abs#4];
|
||||
@@ -109,13 +112,6 @@ function DataTable = nappFitGaussXps(DataTable,varargin)
|
||||
% energyScale: kinetic (default) or binding
|
||||
% showFigures: on(default) or off: display Gauss fits in figure.
|
||||
%
|
||||
%
|
||||
% *output*
|
||||
% table variables peakPosition, peakFWHM, and peakArea with fit
|
||||
% results for peaks 1-4(5)
|
||||
% fit results are printed in command window and graph with fits is
|
||||
% shown.
|
||||
%
|
||||
|
||||
|
||||
|
||||
@@ -176,7 +172,7 @@ PsiFarbe.mittelblau = [50 118 158]/255;
|
||||
%
|
||||
% Gauss = area/(width*sqrt(pi/2)) * exp(-2*(x-position)^2/width^2)
|
||||
%
|
||||
% where FWHM = width * sqrt(ln(4))
|
||||
% where FWHM = width * sqrt(2*ln(2))
|
||||
|
||||
|
||||
% fitting equation
|
||||
@@ -330,7 +326,7 @@ elseif matches(p.Results.mode,'gasAndTwoAcidBasePairs') % Novum, also the distan
|
||||
tmpB(1)/(tmpB(2)*sqrt(pi/2))*exp(-2.*((x(:,1) - (tmpB(3)+tmpB(14))).^2/tmpB(2).^2)) ... % Gauss peak 1: width and position
|
||||
+ tmpB(4)/(tmpB(2)*sqrt(pi/2))*exp(-2.*((x(:,1) - tmpB(3)).^2/tmpB(2).^2))... % Gauss peak 2: width and position
|
||||
+ tmpB(5)/(tmpB(6)*sqrt(pi/2))*exp(-2.*((x(:,1) - tmpB(7)).^2/tmpB(6).^2))... % Gauss peak 3: unconstrained
|
||||
+ tmpB(8)/(tmpB(2)*sqrt(pi/2))*exp(-2.*((x(:,1) - (tmpB(11)+tmpB(9))).^2/tmpB(2).^2))... % Gauss peak 4: width and position
|
||||
+ tmpB(8)/(tmpB(2)*sqrt(pi/2))*exp(-2.*((x(:,1) - (tmpB(11)+tmpB(9))).^2/tmpB(2).^2))... % Gauss peak 4: width and position
|
||||
+ tmpB(10)/(tmpB(2)*sqrt(pi/2))*exp(-2.*((x(:,1)- tmpB(11)).^2/tmpB(2).^2))... % Gauss peak 5: width and position
|
||||
+ tmpB(12).*x(:,1)+tmpB(13); % linear background
|
||||
|
||||
@@ -533,46 +529,46 @@ for ii = 1:size(DataTable(p.Results.tableSelection,:),1)
|
||||
disp(' ' );
|
||||
if (B(1) <= 1 || B(4) <= 1)
|
||||
disp(cell2table({sprintf('%.1f',B(3)),...
|
||||
sprintf('%.1f',B(2)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(2)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(2)),...
|
||||
sprintf('%.3f',B(1));...
|
||||
sprintf('%.1f',B(6)),...
|
||||
sprintf('%.1f',B(5)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(5)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(5)),...
|
||||
sprintf('%.3f',B(4));...
|
||||
sprintf('%.1f',B(9)),...
|
||||
sprintf('%.1f',B(8)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(8)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(8)),...
|
||||
sprintf('%.3f',B(7));...
|
||||
sprintf('%.1f',B(12)),...
|
||||
sprintf('%.1f',B(11)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(11)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(11)),...
|
||||
sprintf('%.3f',B(10)); ...
|
||||
sprintf('%.1f',B(17)),...
|
||||
sprintf('%.1f',B(16)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(16)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(16)),...
|
||||
sprintf('%.3f',B(15))},...
|
||||
'VariableNames',{'position';'FWHW';'width';'area'},...
|
||||
'RowNames',{'peak1','peak2','peak3','peak4','peak5'})); % 'RowNames',{'peak1','peak2','peak3','peak4','peak5'}));
|
||||
else
|
||||
disp(cell2table({sprintf('%.1f',B(3)),...
|
||||
sprintf('%.1f',B(2)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(2)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(2)),...
|
||||
sprintf('%7.0f',B(1));...
|
||||
sprintf('%.1f',B(6)),...
|
||||
sprintf('%.1f',B(5)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(5)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(5)),...
|
||||
sprintf('%7.0f',B(4));...
|
||||
sprintf('%.1f',B(9)),...
|
||||
sprintf('%.1f',B(8)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(8)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(8)),...
|
||||
sprintf('%7.0f',B(7));...
|
||||
sprintf('%.1f',B(12)),...
|
||||
sprintf('%.1f',B(11)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(11)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(11)),...
|
||||
sprintf('%7.0f',B(10)); ...
|
||||
sprintf('%.1f',B(17)),...
|
||||
sprintf('%.1f',B(16)*sqrt(log(4))),...
|
||||
sprintf('%.1f',B(16)*sqrt( 2 * log(2))),...
|
||||
sprintf('%.1f',B(16)),...
|
||||
sprintf('%7.0f',B(15))},...
|
||||
'VariableNames',{'position';'FWHW';'width';'area'},...
|
||||
@@ -643,7 +639,7 @@ for ii = 1:size(DataTable(p.Results.tableSelection,:),1)
|
||||
end
|
||||
% Write results to List, we need all fitting results
|
||||
resultsPeakPos(ii,:) = [B(3), B(6), B(9), B(12), B(16)] ; %#ok<*AGROW>
|
||||
resultsPeakFWHW(ii,:) = [B(2).*sqrt(log(4)), B(5).*sqrt(log(4)), B(8).*sqrt(log(4)), B(11).*sqrt(log(4)), B(17).*sqrt(log(4))] ;
|
||||
resultsPeakFWHW(ii,:) = [B(2).*sqrt( 2 * log(2)), B(5).*sqrt( 2 * log(2)), B(8).*sqrt( 2 * log(2)), B(11).*sqrt( 2 * log(2)), B(17).*sqrt( 2 * log(2))] ;
|
||||
resultsPeakArea(ii,:) = [B(1), B(4), B(7), B(10) B(15)] ;
|
||||
resultsBkgrd(ii,:) = [B(13), B(14)] ;
|
||||
% close the fiting progess window
|
||||
|
||||
Reference in new issue
Block a user