DACHS/MOFs/AutoMOFs_2/Synthesis

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_2 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_2 What: 10 samples (M001 - M004, T001 - T006) Why: Initial systems testing, consistency/repeatability, Injection speed, Injection order, Injection method When: 23/03/2022 Sample Naming Sample denoted as "M" are synthesised by injecting the metal solution (Solution0) first (e.g. "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_2/Synthesis Please remember to check synthesis notes for some important information/observations from the synthesis which are stored in /DACHS/Synthesis/DerivedParameters/NoteDACHS（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），核心目标为通过追踪合成参数制备可复现的MOF样品，同时该数据集也被用于验证DACHS的核心原则。 本次上传的数据包含AutoMOFs_2的合成数据，格式为HDF5（.h5）。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试剂、实验参数与合成参数。 AutoMOFs_2 What: 10份样品（M001 - M004、T001 - T006） Why: 初始系统验证、一致性/可重复性测试、注入速度、注入顺序与注入方式研究 When: 2022年3月23日 样本命名规则 以"M"为前缀的样品为先注入金属溶液（Solution0）的合成体系（即"先加金属"）；以"T"为前缀的样品为同时注入金属溶液（Solution0）与配体溶液（Solution1）的合成体系（即"同步注入"）。 文件查看方式 可使用任意兼容HDF5格式的阅读器（如DAWN、HDF View、H5Web等）打开文件；也可通过Python的h5py库进行数据读取，同时将配套提供Jupyter Notebook用于文件探索与分析。 文件结构 每份样品的详细合成说明存储于/DACHS/Synthesis/Description路径下；实验装置配置信息同样存储于该路径；化学试剂相关信息（包括起始原料、混合液、（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；样品附加说明及合成过程中出现的异常情况记录存储于/DACHS/Synthesis/DerivedParameters/Note路径。 文件存储要求 为兼容上传至DACHS社区的脚本，本次上传的数据需按以下本地路径存储：DACHS/MOFs/AutoMOFs_2/Synthesis 请务必查看存储于/DACHS/Synthesis/DerivedParameters/Note路径下的合成备注，以获取合成过程中的重要信息与观测结果。