Unbiased particle conformation extraction from scattering spectra using orthonormal basis expansions

Guan Rong Huang; Yangyang Wang; Yuya Shinohara; Lionel Porcar; Changwoo Do; William T. Heller; Wei Ren Chen

doi:10.1107/S1600576723011147

Unbiased particle conformation extraction from scattering spectra using orthonormal basis expansions

Guan Rong Huang, Yangyang Wang, Yuya Shinohara, Lionel Porcar, Changwoo Do, William T. Heller, Wei Ren Chen

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

Abstract

A strategy is outlined for quantitatively evaluating the particle density profiles from small-angle scattering spectra of dilute solutions. The approach employs an orthonormal basis function expansion method, enabling the determination of characteristic mass distributions in self-assembled structures without the need for a specific structural model. Through computational benchmarking, the efficacy of this approach is validated by effectively reconstructing the density profile of soft-ball systems with varying fuzziness from their scattering signatures. The feasibility of the method is demonstrated by fitting small-angle neutron scattering data obtained from Pluronic L64 micelles at different temperatures. This proposed approach is both simple and analytical, eliminating the requirement for a presumptive structural model in scattering analysis. The new method could therefore facilitate quantitative descriptions of complex nanoscopic structures inherent to numerous soft-matter systems using smallangle scattering techniques.

Original language	English
Pages (from-to)	140-150
Number of pages	11
Journal	Journal of Applied Crystallography
Volume	57
DOIs	https://doi.org/10.1107/S1600576723011147
State	Published - Feb 1 2024

Funding

This research was supported by the Spallation Neutron Source, a US Department of Energy (DOE) Office of Science User Facility operated by Oak Ridge National Laboratory. This manuscript has been authored by UT-Battelle LLC, under contract DE-AC05-00OR22725 with the US DOE. The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (https://www.energy.gov/doe-public-access-plan). Guan-Rong Huang is supported by the National Science and Technology Council (NSTC) in Taiwan (grant No. NSTC 111- 2112-M-110-021-MY3). Yangyang Wang is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Early Career Research Program (Award KC0402010) under contract DE-AC05-00OR22725. Yuya Shinohara is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials and Science and Engineering Division. This research was supported by the Spallation Neutron Source, a US Department of Energy (DOE) Office of Science User Facility operated by Oak Ridge National Laboratory. This manuscript has been authored by UT-Battelle LLC, under contract DE-AC05-00OR22725 with the US DOE. The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( https://www.energy.gov/doe-public-access-plan ).

Keywords

orthonormal basis expansion
particle density profiles
small-angle scattering
softmatter systems

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10.1107/S1600576723011147

Cite this

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abstract = "A strategy is outlined for quantitatively evaluating the particle density profiles from small-angle scattering spectra of dilute solutions. The approach employs an orthonormal basis function expansion method, enabling the determination of characteristic mass distributions in self-assembled structures without the need for a specific structural model. Through computational benchmarking, the efficacy of this approach is validated by effectively reconstructing the density profile of soft-ball systems with varying fuzziness from their scattering signatures. The feasibility of the method is demonstrated by fitting small-angle neutron scattering data obtained from Pluronic L64 micelles at different temperatures. This proposed approach is both simple and analytical, eliminating the requirement for a presumptive structural model in scattering analysis. The new method could therefore facilitate quantitative descriptions of complex nanoscopic structures inherent to numerous soft-matter systems using smallangle scattering techniques.",

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AU - Shinohara, Yuya

AU - Porcar, Lionel

AU - Do, Changwoo

AU - Heller, William T.

AU - Chen, Wei Ren

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Unbiased particle conformation extraction from scattering spectra using orthonormal basis expansions

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