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

William T. Heller; Mathieu Doucet; Richard K. Archibald

doi:10.1016/j.softx.2021.100849

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

William T. Heller, Mathieu Doucet, Richard K. Archibald

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

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.

Original language	English
Article number	100849
Journal	SoftwareX
Volume	16
DOIs	https://doi.org/10.1016/j.softx.2021.100849
State	Published - Dec 2021

Funding

A portion of this research was sponsored by the Laboratory Directed Research and Development Program ( LDRD-8235 ) of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This work benefited from the use of the Sasview application, originally developed under NSF award DMR-0520547 . SasView contains code developed with funding from the European Union’s Horizon 2020 research and innovation programme under the SINE2020 project, grant agreement No 654000 . A portion of this research was sponsored by the Laboratory Directed Research and Development Program (LDRD-8235) of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This work benefited from the use of the Sasview application, originally developed under NSF award DMR-0520547. SasView contains code developed with funding from the European Union's Horizon 2020 research and innovation programme under the SINE2020 project, grant agreement No 654000.

Funders	Funder number
National Science Foundation	DMR-0520547
U.S. Department of Energy
Office of Science
Oak Ridge National Laboratory
Laboratory Directed Research and Development	LDRD-8235
Horizon 2020 Framework Programme
Horizon 2020	654000

Keywords

Reproducibility characterization
Simulated annealing
Small-angle scattering

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10.1016/j.softx.2021.100849

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

abstract = "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.",

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year = "2021",

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AU - Doucet, Mathieu

AU - Archibald, Richard K.

PY - 2021/12

Y1 - 2021/12

N2 - 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.

AB - 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.

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KW - Simulated annealing

KW - Small-angle scattering

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JO - SoftwareX

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ER -

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

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Keywords

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