Experimental Data for Streamlining the Automated Discovery of Porous Organic Cages

Data: 

ms.zip contains all the HRMS data 

nmr.zip contains all the 1H NMR (CDCl3) data 

turbidity.zip contains all the computer vision turbidity 

To map all the following data of the paper with precursor combination codes (A1-U34) use the JSON dictionary precursor_combination_map_to_exp_data.json. 

An example: 

    "A1": {

        "precursor_combination": "A1",

        "experiment_code": "AB-02-005",

        "plate_number": "01",

        "formulation_number": "01",

        "turbidity_data_path": "/turbidity/AB-02-005/01/solubility_study_1",

        "NMR_data_path": "/nmr/AB-02-005/01/10",

        "HRMS_data_path": "/ms/AB-02-005_01_01.d"

    }

For the code and relevant files for data curation and characterisation (both experimental and computational), follow the GitHub link (https://github.com/GreenawayLab/Streamlining-Automated-Discovery-POCs/)