Development of an Automated Workflow for Metal-Organic Cage Screening

This repository contains the associated code for data curation and characterization used in the study Development of an Automated Workflow for Screening the Assembly and Host-Guest Behavior of Metal-Organic Cages (MOCs) Towards Accelerated Discovery.

The experimental data can be found on

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Directory Structure and Scripts

1. Mass Spectrometry (MS) Analysis

Directory: ms
Script: moc_ms_analyser.py

• Description: Contains the code and resulting data frames from the MS analysis script.
• Data Path: The MS data is located in the /ms directory from Zenodo.
• Usage: Run the script from the parent directory as follows:

  python moc_ms_analyser.py

• Outputs: The script generates identified masses and formulas with the following fields:
  • Formula
  • found_mz
  • theoretical_mz
  • found_intensity
  • theoretical_intensity
  • predicted_charge
  • mz_difference
  • charge
  • splitting_error

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2. NMR Analysis

Directory: nmr
Script: moc_nmr_analyser.py

• Description: Provides code and resulting data frames for NMR data analysis.
• Data Path: The NMR data can be found at /nmr/AB-03-002/01 on Zenodo.
• Usage: Run the script from the parent directory, specifying the data path:

  python moc_nmr_analyser.py /nmr/AB-03-002/01

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3. Opentrons Scripts

Directory: opentrons scripts

• Description: Contains protocols for the Opentrons OT-2 robotic system, including:
  • Automated screening
  • Host-guest assay
  • Solvent benchmarking

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4. Computational Modelling

• Code Reference: Computational modeling scripts were adapted from the repository: MOC-automation.

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