Experimental Data for Development of an Automated Workflow for Screening the Assembly and Host-Guest Behavior of Metal-Organic Cages towards Accelerated Discovery

Data: ms_automated_screen.zip contains all the HRMS data for the automated screen nmr_automated_screen.zip contains all the 1H NMR data for the automated screen data_mapping_automated_screen.json maps 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.zip contains 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.json maps 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)