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差分动态显微镜中的不确定性量化与估计

Uncertainty quantification and estimation in differential dynamic microscopy.

作者信息

Gu Mengyang, Luo Yimin, He Yue, Helgeson Matthew E, Valentine Megan T

机构信息

Department of Statistics and Applied Probability, University of California, Santa Barbara, California 93106, USA.

Department of Chemical Engineering, University of California, Santa Barbara, California 93106, USA.

出版信息

Phys Rev E. 2021 Sep;104(3-1):034610. doi: 10.1103/PhysRevE.104.034610.

DOI:10.1103/PhysRevE.104.034610
PMID:34654087
Abstract

Differential dynamic microscopy (DDM) is a form of video image analysis that combines the sensitivity of scattering and the direct visualization benefits of microscopy. DDM is broadly useful in determining dynamical properties including the intermediate scattering function for many spatiotemporally correlated systems. Despite its straightforward analysis, DDM has not been fully adopted as a routine characterization tool, largely due to computational cost and lack of algorithmic robustness. We present statistical analysis that quantifies the noise, reduces the computational order, and enhances the robustness of DDM analysis. We propagate the image noise through the Fourier analysis, which allows us to comprehensively study the bias in different estimators of model parameters, and we derive a different way to detect whether the bias is negligible. Furthermore, through use of Gaussian process regression (GPR), we find that predictive samples of the image structure function require only around 0.5%-5% of the Fourier transforms of the observed quantities. This vastly reduces computational cost, while preserving information of the quantities of interest, such as quantiles of the image scattering function, for subsequent analysis. The approach, which we call DDM with uncertainty quantification (DDM-UQ), is validated using both simulations and experiments with respect to accuracy and computational efficiency, as compared with conventional DDM and multiple particle tracking. Overall, we propose that DDM-UQ lays the foundation for important new applications of DDM, as well as to high-throughput characterization.

摘要

微分动态显微镜(DDM)是一种视频图像分析形式,它结合了散射的灵敏度和显微镜直接可视化的优势。DDM在确定包括许多时空相关系统的中间散射函数在内的动态特性方面具有广泛用途。尽管其分析简单直接,但DDM尚未被完全用作常规表征工具,这主要是由于计算成本和算法稳健性的缺乏。我们提出了统计分析方法,该方法可以量化噪声、降低计算阶数并增强DDM分析的稳健性。我们通过傅里叶分析传播图像噪声,这使我们能够全面研究模型参数不同估计量中的偏差,并且我们推导了一种不同的方法来检测偏差是否可忽略不计。此外,通过使用高斯过程回归(GPR),我们发现图像结构函数的预测样本仅需要观测值傅里叶变换的约0.5%-5%。这极大地降低了计算成本,同时保留了感兴趣量的信息,例如图像散射函数的分位数,以便后续分析。与传统的DDM和多粒子跟踪相比,我们将这种方法称为带不确定性量化的DDM(DDM-UQ),并通过模拟和实验在准确性和计算效率方面对其进行了验证。总体而言,我们认为DDM-UQ为DDM的重要新应用以及高通量表征奠定了基础。

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