期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 54, 期 -, 页码 1281-+出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576721006877
关键词
small-angle scattering; BIFT; Bayesian indirect Fourier transformation; experimental noise; model refinement
资金
- Carlsberg Foundation [CF19-0288]
- Lundbeck Foundation [R155-2015-2666]
- Novo Nordisk Foundation [NNF15OC0016670]
The method presented in this study uses Bayesian indirect Fourier transformation to assess whether experimental errors in small-angle scattering data are over- or underestimated, and is effective in evaluating and rescaling errors accordingly.
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 data sets used to refine the same model. Therefore, it is problematic when experimental errors are over- or underestimated. A method is presented, using Bayesian indirect Fourier transformation for small-angle scattering data, to assess whether or not a given small-angle scattering data set has over- or underestimated experimental errors. The method is effective on both simulated and experimental data, and can be used to 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 chi(2) 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 small-angle scattering data or ab initio modelling. Using the outlined method, it is shown that one can determine what reduced chi(2) to aim for when fitting a model against small-angle scattering data. The method is easily accessible via the web interface BayesApp.
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