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Is there an index of common spectral lineshapes or table of common lineshape functions?

Physics Asked by fyodrpetrovich on January 24, 2021

Is there an index of common spectral lineshapes in physics? Is there a program that automatically tries fitting to many different lineshapes?

By line shape I mean the function that, given appropriate parameters, describes the dataset around a peak. e.g. gaussian, lorentzian, fano, etc…

You can find lots of lineshapes described all over the internet and various other resources, but they are some that you will not find unless you already kind of know what you are looking for. Say I am fitting data to find a peak. If I know what the data should look like, then I can fit the data to a formula. But say I have less than perfect knowledge of the theory around the data I am fitting. Or say that some unexpected part of my experiment is substantially impacting the lineshape. For example, suppose I am expecting a narrow gaussian peak, but my experiment’s resolution is limited by some component with a lorentzian peak (or vice verse); a fit to the wrong function might produce bad results.

It would be great to have a curve-fitter that can try fitting to several different common functions, or even to have a table to check by eye and see if my lineshape is a good fit to some well-known function. Ideally, this lineshape reference would include a list of circumstances where the lineshape typically arises. It might also include images with the function displayed with various combinations of parameters – to make it easier to recognize.

Does such a tool or reference exist? If so, please let me know! If not, I would be curious to hear about any comparable substitute. Thanks!

EDIT: To clarify, I am interested in line shapes, not the locations of the lines. That is, the mathematical equations that might describe the data (specifically around a peak). I have inserted the second paragraph in this edit and the example.

One Answer

A year after posting this question, I discovered fityk nonlinear curve fitting software.

There are 32 different nonlinear fits available - everything from "SplitPseudoVoigt" to "Constant." Using fityk, it is easy to try several different lineshapes on a spectrum, and all of the lineshapes are identified by name. There is no "list of circumstances where the lineshape typically arises," but it certainly provides the main functionality I was looking for.

Fityk has many other useful features as well, and, at time of writing, it seems very well maintained.

Answered by fyodrpetrovich on January 24, 2021

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