[Moller] Experimental noise in small-angle scattering can be assessed and corrected using the Bayesian Indirect Fourier Transformation

[Jay Benesch]

a very different regime of small angle scattering, but the discussion of reduced chi-squared may be of interest

https://arxiv.org/abs/2012.04247

Experimental noise in small-angle scattering can be assessed and corrected using the Bayesian Indirect Fourier Transformation
Andreas Haahr Larsen, Martin Cramer Pedersen

    Small-angle X-ray and neutron scattering are widely used to investigate soft matter and biophysical systems. The experimental errors are essential when assessing how well a hypothesized model fits the data. Likewise, they are important when weights are assigned to multiple datasets used to refine the same model. Therefore, it is problematic when experimental errors are over- or underestimated. We present a method, using Bayesian Indirect Fourier Transformation for small-angle scattering data, to assess whether or not a given small-angle scattering dataset has over- or underestimated experimental errors. The method is effective on both simulated and experimental data, and can be used assess and rescale the errors accordingly. Even if the estimated experimental errors are appropriate, it is ambiguous whether or not a model fits sufficiently well, as the "true" reduced χ2 of the data is not necessarily unity. This is particularly relevant for approaches where overfitting is an inherent challenge, such as reweighting of a simulated molecular dynamics trajectory against a small-angle scattering data or ab initio modelling. Using the outlined method, we show that one can determine what reduced χ2 to aim for when fitting a model against small-angle scattering data. The method is easily accessible via a web interface. 

Subjects: 	Data Analysis, Statistics and Probability (physics.data-an)
Cite as: 	arXiv:2012.04247 [physics.data-an]