[SciPy-user] Multi-peak fitting

Clowers, Brian H brian.clowers@pnl....
Thu Sep 27 17:04:57 CDT 2007


After perusing the archives I'm still a bit stumped.  I'm looking to
create a script in python that will fit multiple peaks to an array of
spectroscopic data.  It appears as though there are some C++ (fityk) and
python (peak-o-mat) programs designed to do this, however, I'd like to
incorporate such a function into an automated batch type processing.
Ideally, it would nice to access those functions directly but my level
of proficiency with python is not quite there yet.  Does anyone have an
example of how this might be done using the libraries currently
available or be willing to share a custom script using the built in
functionality of scipy and numpy?  

My data can be quite simple (i.e. having just one Gaussian peak) or
other cases in which many individual and overlapping Gaussian shapes may
exist.  My current solution is to export the array to a text file and
perform the multi-peak fitting using either IGOR Pro or MATLAB.  

It is my understanding that in order to fit multiple peaks a script
designed to identify peaks and provide the initial estimates for the
peak fitting is required.  I'm not sure how to include such a script
with a fitting routine that takes into account all of the potential
features in a spectrum.  Any help is greatly appreciated.

Cheers,

Brian
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