DACHS/MOFs/AutoMOFs_5/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_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