DACHS/MOFs/AutoMOFs_4/Synthesis
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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 synthesis data from AutoMOFs_4 in HDF5 format (.h5). Each .h5 file contains detailed information on the chemical, experimenal, and synthesis parameters used during the synthesis of a single AutoMOF sample. AutoMOFs_4 What: 54 samples (H001 - H010, L001 - L005, M001 - M015, P001 - P010, T000 - T013) Why: Consistency/repeatability, Injection speed, Injection order, Injection method, Time When: 27/07/2022 Sample Naming Sample denoted as "H" are synthesised by hand, pouring the linker solution (Solution1) into the metal solution (Solution0), (e.g. "Hand sample, metal first") Sample denoted as "L" are synthesised by injecting the metal solution (Solution1) first (e.g. "linker first") Sample denoted as "M" are synthesised by injecting the metal solution (Solution0) first (e.g. "metal first") Sample denoted as "P" are synthesised by hand using a pipette, adding the linker solution (Solution1) into the metal solution (Solution0), (e.g. "Pipetted samplem, metal first") Samples denoted as "T" are synthesised by injecting the metal solution (Solution0) and linker solution (Solution1) simultaneously (e.g. "togeter") 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: Detailed synthesis descriptions can be found for each sample within each file, and are stored in /DACHS/Synthesis/Description Experimetal set-up are stored in /DACHS/Synthesis/Description Chemicals, including starting compounds, mixtures, and (potential-, target- and final) products are given in the /DACHS/Chemicals Parameters that might be of interest to the synthesis are stored in /DACHS/Synthesis/DerivedParameters Additional notes on samples/oddities arrising from their synthesis are stored in /DACHS/Synthesis/DerivedParameters/Note File storage: To maintain compatability with scripts uploadedd to the DACHS community, data from this upload should be stored locally in the following file path: DACHS/MOFs/AutoMOFs_4/Synthesis
DACHS项目 DACHS（自动化、表征与整体合成数据库，Database for Automation, Characterization and Holistic Synthesis）项目旨在构建完全可溯源的实验数据集，涵盖合成、测量、分析与解读全流程。其中DACHS_MOFs聚焦金属有机框架（metal-organic frameworks, MOFs）的合成与表征，依托多个自动化辅助实验序列（AutoMOFs）开展研究，核心目标为通过追踪合成参数，实现MOF样品的可重复制备。 DACHS_MOFs同时被用于验证DACHS的核心原则。 本次上传包含AutoMOFs_4序列的HDF5格式（.h5）合成数据。每份.h5文件均详细记录了单份AutoMOF样品合成过程中所使用的化学参数、实验参数与合成参数。 AutoMOFs_4 What: 共54份样品，编号覆盖H001 - H010、L001 - L005、M001 - M015、P001 - P010、T000 - T013 Why: 验证实验一致性与可重复性，考察变量包括注入速度、注入顺序、注入方式与反应时间 When: 2022年7月27日 样品命名规则 不同前缀代表不同的合成方式： 以“H”为前缀的样品为手工合成：将配体溶液（Solution1）倒入金属盐溶液（Solution0）中（例如“手动样品，先加金属盐”）； 以“L”为前缀的样品：先注入金属盐溶液（Solution1）（即“先加配体”）； 以“M”为前缀的样品：先注入金属盐溶液（Solution0）（即“先加金属盐”）； 以“P”为前缀的样品：使用移液管手工合成，将配体溶液（Solution1）加入金属盐溶液（Solution0）中（例如“移液管合成样品，先加金属盐”）； 以“T”为前缀的样品：同时注入金属盐溶液（Solution0）与配体溶液（Solution1）（例如“同时注入”）。 文件查看方式 可通过任意支持HDF5格式的查看器打开文件（如DAWN、HDF View、H5Web等），也可借助Python的h5py库进行数据读取与分析。配套的Jupyter Notebook也将同步开放，用于数据集的探索与分析。 文件结构 每份样品的详细合成描述均存储于对应文件的/DACHS/Synthesis/Description路径下； 实验装置相关信息存储于/DACHS/Synthesis/Description路径； 化学品信息（包括起始原料、混合物以及潜在、目标与最终产物）存储于/DACHS/Chemicals路径； 合成相关的关键参数存储于/DACHS/Synthesis/DerivedParameters路径； 样品的额外说明或合成过程中出现的异常情况记录存储于/DACHS/Synthesis/DerivedParameters/Note路径。 文件存储路径要求 为确保与上传至DACHS社区的脚本兼容，本次上传的数据需按以下本地路径存储： DACHS/MOFs/AutoMOFs_4/Synthesis
