Custom Fit Function using Predefined waves
Thu, 11/08/2018 - 08:51 am
Hello,
So to preface my question, I have many spectra that are made up of mixtures of two different species with overlapping features. I have the spectra of each individual specie that I can sum together to recreate the mixture spectra if I apply the right mixture coefficients. Instead of doing this manually to find the mixture ratios, I wanted to write a fit function in Igor to fit each spectra and use the coefficients to find the ratio.
I tried to use the custom fit function to write my own fit, but I find I can't seem to use the spectra waves of the two species in the fit function without error.
Example: f() = a*Sp1+b*Sp2
a=coeff of Sp1
b=coeff of Sp2
Sp1 = reference wave of species 1
Sp2 = reference wave of species 2
How could I go about remedying this?
Thanks!
This should do it:
Wave w
Variable x
//CurveFitDialog/ These comments were created by the Curve Fitting dialog. Altering them will
//CurveFitDialog/ make the function less convenient to work with in the Curve Fitting dialog.
//CurveFitDialog/ Equation:
//CurveFitDialog/ WAVE sp1, sp2
//CurveFitDialog/
//CurveFitDialog/ f(x) = A*sp1(x) + B*sp2(x)
//CurveFitDialog/ End of Equation
//CurveFitDialog/ Independent Variables 1
//CurveFitDialog/ x
//CurveFitDialog/ Coefficients 2
//CurveFitDialog/ w[0] = A
//CurveFitDialog/ w[1] = B
WAVE sp1, sp2
Variable xx = x
if (x < leftx(sp1))
xx = sp1(leftx(sp1))
elseif (x > pnt2x(sp1,numpnts(sp1)-1))
xx = pnt2x(sp1,numpnts(sp1)-1)
endif
return w[0]*sp1(xx) + w[1]*sp2(xx)
End
Note that this function assumes that sp1 and sp2 have the X scaling set (if this is not familiar, execute this command in Igor: DisplayHelpTopic "The Waveform Model of Data").
It handles the case where the fit X range is outside the range of sp1 and sp2 by returning the value at one end or the other as appropriate. It *does* assume that sp1 and sp2 have the SAME X range.
It looks up interpolated values from sp1 and sp2 using X indexing.
November 8, 2018 at 09:20 am - Permalink
Oh, and it assumes that the waves with your standard spectra are named literally "sp1" and "sp2".
November 8, 2018 at 09:21 am - Permalink