4.5 Article

Sas-temper: Software for fitting small-angle scattering data that provides automated reproducibility characterization

Journal

SOFTWAREX
Volume 16, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.softx.2021.100849

Keywords

Small-angle scattering; Reproducibility characterization; Simulated annealing

Funding

  1. Laboratory Directed Research and Development Program of Oak Ridge National Laboratory [LDRD-8235]
  2. NSF [DMR-0520547]
  3. European Union's Horizon 2020 research and innovation programme under the SINE2020 project [654000]

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The software sas-temper automates the process of repeated fits to a single data set and analysis of the results, simplifying the analysis of small-angle X-ray and neutron scattering data. The output of sas-temper enables users to easily determine if additional data fitting is necessary, while also simplifying the refinement of the parameter search space.
The analysis of small-angle X-ray and neutron scattering data is both time-consuming and fraught with the challenges intrinsic to non-linear least squares minimization processes. These difficulties are compounded by the relatively limited information content of the data. The software sas-temper addresses the first two issues by automating the process of repeated, independent fits to a single data set and by automatically analyzing the set of results generated. The output of sas-temper enables the user to easily decide if additional data fitting is required. The plots and the analysis of the set of results also simplify refinement of the parameter search space. (C) 2021 Published by Elsevier B.V.

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