TOMOMAN:用于大规模低温电子断层扫描数据预处理、社区数据共享和协同计算的软件包。

IF 6.1 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology Journal of Applied Crystallography Pub Date : 2024-11-22 eCollection Date: 2024-12-01 DOI:10.1107/S1600576724010264
Sagar Khavnekar, Philipp S Erdmann, William Wan
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引用次数: 0

摘要

低温电子断层扫描(cryo-ET)和亚层析成像平均(STA)正在成为研究原生或近原生环境中亚细胞和大分子结构的首选方法。尽管cryo-ET适用于广泛的生物问题,但这些问题通常具有需要单独优化的数据处理要求,从而排除了一刀切处理管道的概念。Cryo-ET数据处理也变得越来越复杂,因为每个处理步骤的包装数量越来越多。尽管每个包都有其优点和缺点,但独立的开发和不同的数据格式使它们难以相互连接。TOMOMAN (TOMOgram MANager)是一个可扩展的软件包,用于简化软件包的互操作性,使用户能够开发特定于项目的处理工作流程。TOMOMAN通过维护内部元数据格式和包装外部包来管理和执行预处理,从原始倾斜序列数据到重建的层析图。TOMOMAN还可以在不同的STA包之间导出这些元数据。TOMOMAN包括将项目归档到数据存储库的工具,允许后续用户下载TOMOMAN项目并直接恢复处理。通过跟踪基本元数据,TOMOMAN简化了数据共享,从而提高了已发表结果的可重复性,通过最大限度地减少再处理来降低计算成本,并使低温et项目能够在多个小组和机构之间进行分配。TOMOMAN为用户提供了一种测试不同软件包的方法,以开发满足其生物学问题特定需求的处理工作流程,并将其结果分发给更广泛的科学界。
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TOMOMAN: a software package for large-scale cryo-electron tomography data preprocessing, community data sharing and collaborative computing.

Cryo-electron tomography (cryo-ET) and subtomogram averaging (STA) are becoming the preferred methodologies for investigating subcellular and macromolecular structures in native or near-native environments. Although cryo-ET is amenable to a wide range of biological problems, these problems often have data-processing requirements that need to be individually optimized, precluding the notion of a one-size-fits-all processing pipeline. Cryo-ET data processing is also becoming progressively more complex due to the increasing number of packages for each processing step. Though each package has its strengths and weaknesses, independent development and different data formats make them difficult to interface with one another. TOMOMAN (TOMOgram MANager) is an extensible package for streamlining the interoperability of packages, enabling users to develop project-specific processing workflows. TOMOMAN does this by maintaining an internal metadata format and wrapping external packages to manage and perform preprocessing, from raw tilt-series data to reconstructed tomograms. TOMOMAN can also export these metadata between various STA packages. TOMOMAN includes tools for archiving projects to data repositories, allowing subsequent users to download TOMOMAN projects and directly resume processing. By tracking essential metadata, TOMOMAN streamlines data sharing, which improves the reproducibility of published results, reduces computational costs by minimizing reprocessing, and enables the distribution of cryo-ET projects between multiple groups and institutions. TOMOMAN provides a way for users to test different software packages in order to develop processing workflows that meet the specific needs of their biological questions and to distribute their results to the broader scientific community.

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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
期刊最新文献
Thermal diffuse scattering analysis of Ag2O binary system via X-ray powder diffraction. Top dusted adhesive tape sample preparation method for the X-ray diffraction analysis of small powder sample volumes with the Bragg-Brentano setup. Journal of Applied Crystallography welcomes eight new Co-editors. A new technical solution to the problem of increasing the resolution of X-ray diffraction methods. An extended thermal pressure equation of state for sodium fluoride.
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