Published November 18, 2024
| Version v1
Data paper
Open
Experimental Data for Development of an Automated Workflow for Screening the Assembly and Host-Guest Behavior of Metal-Organic Cages towards Accelerated Discovery
Description
Data:
ms_automated_screen.zipcontains all the HRMS data for the automated screennmr_automated_screen.zipcontains all the 1H NMR data for the automated screendata_mapping_automated_screen.jsonmaps each precursor combinations in the automated screen to the reaction number between 1-48.
An example:
"AB_03_002_01": {"triamine": "A","aldehyde": "1","zinc_salt": "Zn(NTf2)2","NMR_data_path": "/nmr_automated_screen/AB-03-002/01/AB_03_002_01","HRMS_data_path": "/ms_automated_screen/AB_03_002_001.csv"}nmr_guest_assay.zipcontains all the 1H NMR data for the host:guest assay with cage 1 and the 32 neutral guests; cage 2 and cage 3 with the subset of 4 guests after day 1 and day 7.data_mapping_guest_assay.jsonmaps each host cage with the guest for the nmrs taken after day 1 and day 7.
An example:
"AB_03_002_01": {"triamine": "A","aldehyde": "1","zinc_salt": "Zn(NTf2)2","NMR_data_path": "/nmr_automated_screen/AB-03-002/01/AB_03_002_01","HRMS_data_path": "/ms_automated_screen/AB_03_002_001.csv" }For the code and relevant files for data curation and characterisation (both experimental and computational), follow the GitHub link (https://github.com/GreenawayLab/development-automated-workflow-mocs/tree/master)
Files
data_mapping_automated_screen.json
Files
(115.6 MB)
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Additional details
Software
- Repository URL
- https://github.com/GreenawayLab/development-automated-workflow-mocs
- Programming language
- Python, Python traceback