FTIR spectrum fitting using linear regression.

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Jokin Ezenarro

I don't know if I understood your problem correctly. But maybe MCR offers better results than using linear regression if the problem is having not matching shapes:

Article Multivariate Curve Resolution (MCR). Solving the mixture ana...

There isan easy to use toolbox available for Matlab (https://mcrals.wordpress.com/download/mcr-als-2-0-toolbox), I don't know for python.

Rahul Suresh

Thank you Jokin Ezenarro

I am also trying with McR but as of python package, I don’t see it anywhere. However, there is a pymcr-AR package which do not include als or hals.

But do you have any information how to perform log likelihood? The values which i get are too large ( 8 digits )

Best

Rahul

Yeah, I haven't heard about any MCR-ALS python package, but I usually work on Matlab. To my understanding, log likelihood values don't have units and can have any scale, you just need to compare the log likelihood values of equivalent models. If you want to assess the "correctness" of the model I would maybe use the residuals. This is, the part of the FTIR spectra that the sum of components does not explain, which can be quantified as a % of explained variance.

Thanks Jokin Ezenarro

I digged a little more and understand that likelihood formula depends on the distribution type. The data i use not being normal dis, I think, the method i used may be wrong?

Sorry Rahul Suresh , I don't have that much experience with the likelihood formula. But I guess you can calculate the likelihood once you assume which type of distribution you have. You should use the likelihood formula for your type of distribution, not Gaussian if it is not.