Determination of the Shape of a Helix Particle Based on Small-Angle X-ray Scattering Data: Modification of the “Simulated Annealing” Algorithm

IF 0.6 4区材料科学 Q4 CRYSTALLOGRAPHY Crystallography Reports Pub Date : 2024-02-05 DOI:10.1134/s1063774523601016

V. A. Grigorev, P. V. Konarev, V. V. Volkov

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Abstract

The modified “simulated annealing” algorithm implemented in the DAMMINV software allows one to obtain 10 to 15 different nanoparticle models fitting small-angle X-ray scattering data. This method is based on the mode of intermittent weights of the objective function, which balances between minimization of the penalty coefficients, responsible for the model meaningfulness, and the discrepancy between the experimental and model scattering data. The effect of noise on the scattering curves on the quality of three-dimensional helix shape reconstruction has been investigated, and the results are compared with the data obtained using standard programs. The method has been verified on noise-free model data and data with superimposed Poisson noise by the example of a helix particle with a thickness of turns comparable to the characteristic size of the space between them. A comparative analysis of the reconstructed models and the three-dimensional shapes obtained using standard modes of the “simulated annealing” algorithm has been performed.

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根据小角 X 射线散射数据确定螺旋粒子的形状：修改 "模拟退火 "算法

摘要在 DAMMINV 软件中实施的改进型 "模拟退火 "算法可以获得 10 至 15 种不同的纳米粒子模型，以拟合小角 X 射线散射数据。该方法基于目标函数的间歇权重模式，在最小化惩罚系数（负责模型的意义）和实验与模型散射数据之间的差异之间取得平衡。研究了散射曲线上的噪声对三维螺旋形状重建质量的影响，并将结果与使用标准程序获得的数据进行了比较。以螺旋粒子为例，对无噪声模型数据和叠加泊松噪声的数据进行了验证，该螺旋粒子的匝数厚度与匝间空间的特征尺寸相当。对重建的模型和使用 "模拟退火 "算法标准模式获得的三维形状进行了比较分析。

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来源期刊

Crystallography Reports 化学-晶体学

CiteScore

1.10

自引率

28.60%

发文量

审稿时长

4-8 weeks

期刊介绍： Crystallography Reports is a journal that publishes original articles short communications, and reviews on various aspects of crystallography: diffraction and scattering of X-rays, electrons, and neutrons, determination of crystal structure of inorganic and organic substances, including proteins and other biological substances; UV-VIS and IR spectroscopy; growth, imperfect structure and physical properties of crystals; thin films, liquid crystals, nanomaterials, partially disordered systems, and the methods of studies.