[SciPy-user] Peak Fitting

[Steve Schmerler]

Christian Kristukat wrote:
> basvandijk at home.nl wrote:
> 
>>Hello,
>>
>>I would like to integrate some data. The data has a somewhat similar form as the
>>picture of the peak in [1]. I think a good function describing the data is:
> 
> 
> The peak in  [1] actually is a gaussian, the formula is given below the graph:
> 
> amp * exp(-(x-center)**2/(2*width**2))
> 
> 
>>I don't know much about linear algebra but I've read I can use a non linear
>>least square fitting method to fit the data. Maybe I can also use others? My
>>question is can I do this with Scipy and if so how?
> 
> 
> with scipy you can do a leastsq fit like this
> assuming x and y are arrays with your data:
> 
> from scipy import optimize
> 
> def residuals(amp,center,width):
>     return y-(amp * exp(-(x-center)**2/(2*width**2)))
> 
> guess = [2.0, 4.5, 0.2]   # the inital guess for the parameters
> 
> out = optimize.leastsq(residuals, guess)
> 
> solution = out[0]
> 
> print solution
> 

You can also use a general purpose minimizer in optimize and calculate 
the residual error (least squares error) by yourself (actually that is 
what leastsq() does for you). Assuming you have x and y in the 
appropriate namespace):

from scipy import optimize
from numpy import dot, sqrt

def err(params):
	amp = params[0]
	center = params[1]
	width = params[2]
	r = residuals(amp, center, width)
	return sqrt(dot(r,r))

You may also skip the sqrt().

out = optimize.fmin_powell(err, guess)

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