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@ZGainsforth
Created August 24, 2022 04:40
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Fityk script file to fit three peaks in an EDS spectrum and output areas. Does all peak simultaneously and includes edge jumps pinned to fluoresence line intensities.
# Fityk script. Fityk version: 1.3.1. Created: Tue Aug 23 16:58:39 2022
set verbosity = -1 #the rest of the file is not shown
set autoplot = 0
reset
# ------------ settings ------------
set box_constraints = 1
set default_sigma = sqrt
set domain_percent = 30
set epsilon = 1e-012
set fit_replot = 0
set fitting_method = levenberg_marquardt
set ftol_rel = 1
set function_cutoff = 0
set guess_uses_weights = 1
set height_correction = 1
set lm_lambda_down_factor = 10
set lm_lambda_start = 0.001
set lm_lambda_up_factor = 10
set lm_max_lambda = 1e+015
set lm_stop_rel_change = 1e-007
set log_output = 0
set logfile = ''
set max_fitting_time = 0
set max_wssr_evaluations = 1000
set nm_convergence = 0.0001
set nm_distribution = bound
set nm_move_all = 0
set nm_move_factor = 1
set numeric_format = '%g'
set on_error = stop
set pseudo_random_seed = 0
set refresh_period = 4
set width_correction = 1
set xtol_rel = 0
# ------------ datasets ------------
@0 < 'P:\Ryugu\A0026-pFIB02\20220508 - TitanX - Ryugu A0026-pFIB02 Flat A\0160 - EDS on Carbon globule, 915s\Bruker Quants\Globule Main.txt' text
use @0
# Name this dataset.
title = 'CNO'
# Set fitting range.
A = x > 0.130 and x < 0.8
# ------------ variables and functions ------------
# HWHM is common to all of CNO edges.
$HWHM = ~0.032
$EnergyShift = 0.02
# Background.
$Bkg_a0 = ~100.0
$Bkg_a1 = ~-100.0
# Three gaussians for fluorescence lines. They can only change amplitude.
$CK_height = ~10.0
$CK_center = 0.259
$NK_height = ~10.0
$NK_center = 0.394
$OK_height = ~10.0
$OK_center = 0.514
# And three edges to go with the fluorescence lines.
# They are not free to vary. Their height is pinned to the fluorescence line heights and only vary in overall intensity.
$EdgeHeight = ~10
$CK_EdgePos = 0.284
$NK_EdgePos = 0.400
$OK_EdgePos = 0.535
# Now place all the model components
%Bkg = Linear($Bkg_a0, $Bkg_a1)
%CK = Gaussian($CK_height, $CK_center, $HWHM)
%NK = Gaussian($NK_height, $NK_center, $HWHM)
%OK = Gaussian($OK_height, $OK_center, $HWHM)
%CKEdge = Sigmoid($EdgeHeight*$CK_height, 0, $CK_EdgePos, $HWHM)
%NKEdge = Sigmoid($EdgeHeight*$NK_height, 0, $NK_EdgePos, $HWHM)
%OKEdge = Sigmoid($EdgeHeight*$OK_height, 0, $OK_EdgePos, $HWHM)
# ------------ models ------------
@0: F = %Bkg + %CK + %NK + %OK + %CKEdge + %NKEdge + %OKEdge
fit @0
plot [0:1] [1:max(y)]
info peaks
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