Experimental Data for Streamlining the Automated Discovery of Porous Organic Cages

To map all the following data of the paper with precursor combination codes (A1-U34), follow the GitHub link (https://github.com/GreenawayLab/Streamlining-Automated-Discovery-POCs/)

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

Labels:

NMR data file paths are as follow:

 XX-0X-00X/PX/

Where XX-0X-00X is the experiment code and PX is the plate number 

HRMS data is labelled as:

experimentcode_platenumber_formulationnumber

Where the experiment code is given as XX-0X-00X

Plate number is given as 0X

Formulation number (position in plate) is given as 0X

Computer vision turbidity data and are given as file paths:

experimentcode/platenumber/solubility_study_formulationnumber/

XX-0X-00X/0X/solubilitystudy_X

Precursor positions and mapping to the experiment code are given as precursor_positions.json