DACHS/MOFs/AutoMOFs_5/Analysis/X-ray_Scattering/MOUSE/McSAS
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DACHS: The DACHS (Database for Automation, Characterization and Holistic Synthesis) project aims to create completely traceable experimental data, covering syntheses, measurements, analyses, and interpretations. DACHS_MOFs focuses on the synthesis and characterisation of metal-organic frameworks, across multiple, automation-assisted experimental series (AutoMOFs), with the overall goal of producing reproducible MOF samples through tracking of the synthesis parameters. DACHS_MOFs is simultaneously used to test the DACHS principles. This upload contain analysis of SAXS data from AutoMOFs_5 using McSAS3 (bamresearch.github.io/McSAS3/) AutoMOFs_5 What: 57 samples (H001 - H011, L001 - L007, M001 - M017, T000 - T021) Why: Initial systems testing, consistency/repeatability Technique: SAXS (Small-Angle X-ray Scattering) Analysis: McSAS3 (Monte Carlo-based size distribution extraction) File Naming Each file is named according the associated measured sample. How to view the files: To open files, any HDF5 compatable viewer should work (e.g. DAWN, HDF view, H5Web etc). It is also possible to view files in Python using the h5py library. Jupyter notebooks will also be made available to explore the files. File structure: Information on the model used for the fitting process are stored in /analyses/MCResult1/model The resulting side distribution histograms can be found within the files at /analyses/MCResult1/histograms File storage: To maintain compatability with scripts uploaded to the DACHS community, data from this upload should be stored locally in the following file path: DACHS/MOFs/AutoMOFs_5/Analysis/X-ray_Scattering/MOUSE/McSAS
DACHS：自动化表征与整体合成数据库（Database for Automation, Characterization and Holistic Synthesis, DACHS）项目旨在构建完全可溯源的实验数据体系，覆盖合成、表征、分析与解读全流程。DACHS_MOFs专注于金属有机框架（metal-organic frameworks, MOF）的合成与表征，依托多组自动化辅助实验序列（AutoMOFs）开展研究，核心目标是通过追踪合成参数实现可重复的MOF样品制备。 DACHS_MOFs同时被用于验证DACHS的核心设计理念。 本次上传内容包含基于McSAS3（bamresearch.github.io/McSAS3/）对AutoMOFs_5系列小角X射线散射（Small-Angle X-ray Scattering, SAXS）数据的分析结果。 AutoMOFs_5 样本构成：共57个样本，编号覆盖H001 - H011、L001 - L007、M001 - M017、T000 - T021 实验目的：开展初始系统测试，验证实验一致性与可重复性 测试技术：小角X射线散射（SAXS） 分析工具：McSAS3（基于蒙特卡洛算法的粒径分布提取工具） 文件命名规则 所有文件均按照其对应的被测样本名称进行命名。 文件查看方法 可使用任意兼容HDF5格式的可视化工具（如DAWN、HDF View、H5Web等）打开文件；也可通过Python的h5py库读取文件，同时还将配套提供Jupyter笔记本用于文件探索。 文件结构 拟合过程所用模型的相关信息存储于/analyses/MCResult1/model路径下；最终得到的粒径分布直方图可在文件的/analyses/MCResult1/histograms路径中找到。 文件存储要求 为兼容上传至DACHS社区的配套脚本，本次上传的数据需按照以下本地文件路径存储： DACHS/MOFs/AutoMOFs_5/Analysis/X-ray_Scattering/MOUSE/McSAS
