透射电镜像差测量数据集的构建及优化
杨威威1,2#,郭 惠1,2#,陈桂森3,李德响1,2,王翰为1,2,何玉涛1,2*,明文全1,2,陈江华1,2*
(1. 海南大学热带海洋工程材料及评价全国重点实验室,海洋材料表征技术创新研究院,海南 海口 570228;2. 海南大学精密仪器高等研究中心,皮米电子显微学海南省重点实验室,海南 海口 570228;3. 湖南大学材料科学与工程学院高分辨电镜中心,湖南 长沙 410082)
摘 要 在透射电子显微镜中,准确测量像差参数对波函数重构、高分辨率三维电子断层成像及图像定量模拟至关重要。目前常用的检测像差的方法通常需要在已知球差的前提下,利用几何平均算法估算其他低阶像差参数。卷积神经网络作为一种非线性图像分析工具,理论上可通过监督学习从大量功率谱图中直接检测像差参数(包括球差)。然而,实验获取的二维功率谱图易受衰减和噪声影响,往往无法准确呈现环形特征,且实验中获取大量图像费时繁琐,这使得构建庞大且高质量的数据集成为该方法面临的主要挑战之一。针对上述问题,本文提出了一种二维功率谱图数据集构建程序及可视化用户操作界面。该方法的优势在于:只需输入一张待检测的二维功率谱图,即可自动生成所需的数据集,并自动确定各项像差参数的范围、删除重复项以及排除采样伪像的影响。
关键词 透射电子显微镜;衬度传递函数;像差
中图分类号:TN911.73; TP391.41; O437.2 文献标识码:A Doi:10.3969/j.issn.1000-6281.2025.05.003
Construction and optimization of a transmission electron microscopy aberration measurement dataset
YANG Weiwei1, 2#, GUO Hui1, 2#, CHEN Guisen3, LI Dexiang1, 2, WANG Hanwei2, HE Yutao1, 2*, MING Wenquan1, 2, CHEN Jianghua1, 2*
(1. Innovation Institute for Ocean Materials Characterization Technology, State Key Lab of Tropic Ocean Engineering Materials and Materials Evaluation, Hainan University, Haikou Hainan 570228; 2. Key Laboratory of Pico Electron Microscopy of Hainan Province, Center for Advanced Studies in Precision Instruments, Haikou Hainan 570228; 3. Center for High-Resolution Electron Microscopy, College of Materials Science & Engineering, Hunan University, Changsha Hunan 410082, China)
Abstract Accurate measurement of aberration parameters in transmission electron microscopy is critical for wavefunction reconstruction, high-resolution three-dimensional electron tomography, and quantitative image simulation. Existing methods for aberration detection typically require known spherical aberration as a prerequisite and use geometric mean algorithms to estimate other low-order aberrations. As nonlinear image analysis tools, Convolutional neural networks theoretically offer the capability to directly detect aberration parameters (including spherical aberration) through supervised learning on large datasets of power spectra. However, experimentally obtained two-dimensional power spectra are often affected by attenuation and noise, making it difficult to accurately represent ring features. Moreover, obtaining a large number of experimental images is time-consuming and labor-intensive, posing a significant barrier to constructing large-scale, high-quality datasets for model training. To overcome these limitations, this paper presents a two-dimensional power spectrum dataset construction method along with a visual user interface. The proposed method enables automatic generation of datasets from a single input power spectrum image, while automatically determining aberration parameter ranges, removing duplicates, and eliminating sampling artifacts.
Keywords transmission electron microscopy; contrast transfer function; aberration correction
[1]刘铮, 沈庆涛, 隋森芳. AI时代中的电子显微学研究:严峻挑战、无穷机遇与壮阔前景[J]. 电子显微学报, 2025, 44(1): 124-135.
[2]李斗星. 透射电子显微学的新进展ⅡZ衬度像、亚埃透射电子显微学、像差校正透射电子显微学[J]. 电子显微学报, 2004, (3): 278-292.
[3]沈若涵, 明文全, 何玉涛, 等. 景深对HAADF-STEM原子分辨率三维重构的影响[J]. 电子显微学报, 2020, 39(5): 526-535.
[4]李德响,袁欣,何玉涛,等. 一种基于遗传算法的高精度大范围图像配准方法[J]. 电子显微学报,2025,44(3): 341-351.
[5]柯小行, 隋曼龄. 当谈论球差校正透射电镜时, 我们在谈论什么? [J]. 物理, 2022, 51(7): 12.
[6]胡谢君, 李婷玉, 赖玉香, 等. 一种强化汽车铝合金析出相的原子分辨电子显微学和谱学研究[J]. 电子显微学报, 2024, 43(4): 454-463.
[7]WADE R H. A brief look at imaging and contrast transfer [J]. Ultramicroscopy, 1992, 46(1/2/3/4): 145-156.
[8]MINDELL J A, GRIGORIEFF N. Accurate determination of local defocus and specimen tilt in electron microscopy [J]. Journal of Structural Biology, 2003, 142(3): 334-347.
[9]ZHU J, PENCZEK P A, SCHR DER R, et al. Three-dimensional reconstruction with contrast transfer function correction from energy-filtered cryoelectron micrographs: Procedure and application to the 70S Escherichia coli ribosome [J]. Journal of Structural Biology, 1997, 118(3): 197-219.
[10]Unwin Peter Nigel Tripp. Phase contrast and interference microscopy with the electron microscope Phil. Trans. R. Soc. Lond. 1971,B (261):95–104.
[11]THON F. Notizen: Zur defokussierungsabhängigkeit des phasenkontrastes bei der elektronenmikroskopischen abbildung [J]. Zeitschrift Für Naturforschung A, 1966, 21(4): 476-478.
[12]MALLICK S P, CARRAGHER B, POTTER C S, et al. ACE: Automated CTF estimation [J]. Ultramicroscopy, 2005, 104(1): 8-29.
[13]FRANK J. A study on heavy/light atom discrimination in bright-field electron microscopy using the computer [J]. Biophysical Journal, 1972, 12(5): 484-511.
[14]VULOVIĆ M, FRANKEN E, RAVELLI R B G, et al. Precise and unbiased estimation of astigmatism and defocus in transmission electron microscopy [J]. Ultramicroscopy, 2012,116: 115-134.
[15]ZHANG K. Gctf: Real-time CTF determination and correction [J]. Journal of Structural Biology, 2016,193(1): 1-12.
[16]ZHOU Z H, HARDT S, WANG B, et al. CTF determination of images of ice-embedded single particles using a graphics interface [J]. Journal of Structural Biology, 1996, 116(1): 216-222.
[17]ROHOU A, GRIGORIEFF N. CTFFIND4: Fast and accurate defocus estimation from electron micrographs [J]. Journal of Structural Biology, 2015, 192(2): 216-221.
[18]TANI K, SASABE H, TOYOSHIMA C. A set of computer programs for determining defocus and astigmatism in electron images [J]. Ultramicroscopy, 1996,65(1-2): 31-44.
[19]HUANG Z, BALDWIN P R, MULLAPUDI S, et al. Automated determination of parameters describing power spectra of micrograph images in electron microscopy [J]. Journal of Structural Biology, 2003,144(1/2): 79-94.
[20]SU M. goCTF: Geometrically optimized CTF determination for single-particle cryo-EM [J]. Journal of Structural Biology, 2019, 205(1): 22-29.
[21]MASTRONARDE D N. Accurate, automatic determination of astigmatism and phase with Ctfplotter in IMOD [J]. Journal of Structural Biology, 2024,216(1): 11.
[22]SANDER B, GOLAS M M, STARK H. Automatic CTF correction for single particles based upon multivariate statistical analysis of individual power spectra [J]. Journal of Structural Biology, 2003,142(3): 392-401.
[23]AZIMI S M, BRITZ D, ENGSTLER M, et al. Advanced steel microstructural classification by deep learning methods [J]. Scientific Reports, 2018, 8(1): 2128.
[24]DING Z, PASCAL E, De GRAEF M. Indexing of electron back-scatter diffraction patterns using a convolutional neural network [J]. Acta Materialia, 2020,199: 370-382.
[25]DING Z, ZHU C, De GRAEF M. Determining crystallographic orientation via hybrid convolutional neural network [J]. Materials Characterization, 2021,178: 111213.
[26]明文全. 现代电子显微学中的几个基础问题研究[D]. 湖南:湖南大学, 2017.
[27]朱倩, 曲先林, 王毅. STEM朗奇图和电子束斑模拟插件[J]. 电子显微学报, 2024, 43(04): 473-478.
[28]WILLIAMS D B D B, CARTER C B. Transmission electron microscopy: A textbook for materials science [M]. Springer, New York, 2009.
[29]SONKA M, HLAVAC V, BOYLE R. Image processing, analysis, and machine vision [M]. USA: Boston, Cengage Learning, 2013.