DACHS/MOFs/AutoMOFs_4/Analysis/X-ray_Scattering/MOUSE/McSAS

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_4 using McSAS3 (bamresearch.github.io/McSAS3/) AutoMOFs_4 What: 54 samples (H001 - H010, L001 - L005, M001 - M015, P001 - P010, T000 - T013) 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_4/Analysis/X-ray_Scattering/MOUSE/McSASDACHS: DACHS（自动化表征与全合成数据库，Database for Automation, Characterization and Holistic Synthesis）项目旨在构建完全可溯源的实验数据体系，涵盖合成、测试、分析与解读全流程。DACHS_MOFs聚焦金属有机框架（metal-organic frameworks, MOF）的合成与表征，依托多组自动化辅助实验序列（AutoMOFs），核心目标为通过追踪合成参数制备可重复的MOF样品。同时，DACHS_MOFs也被用于验证DACHS的核心原则。 本次上传内容为使用McSAS3（bamresearch.github.io/McSAS3/）对AutoMOFs_4的小角X射线散射（Small-Angle X-ray Scattering, SAXS）数据开展的分析结果。 AutoMOFs_4 What: 共54个样本，编号为H001 - H010、L001 - L005、M001 - M015、P001 - P010、T000 - T013 Why: 用于初始系统测试，验证实验一致性与可重复性 Technique: SAXS（小角X射线散射） Analysis: McSAS3（基于蒙特卡洛的粒径分布提取工具） 文件命名规则 每个文件均以对应被测样本的编号命名。 文件查看方式 可使用任意兼容HDF5格式的工具打开文件（如DAWN、HDF View、H5Web等），也可通过Python的h5py库读取数据，同时将提供Jupyter Notebook以辅助数据探索。 文件结构 拟合过程所用模型的相关信息存储于路径/analyses/MCResult1/model中；所得粒径分布直方图可在文件内的/analyses/MCResult1/histograms路径下获取。 文件存储要求 为兼容上传至DACHS社区的脚本，本次上传的数据需按照以下本地路径存储：DACHS/MOFs/AutoMOFs_4/Analysis/X-ray_Scattering/MOUSE/McSAS