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🧬 NORMAN Database with CCS, RT and MS2

πŸ“‹ Overview

A comprehensive database combining:

  • πŸ”¬ NORMAN compounds (NORMAN-SusDat)
  • πŸ“Š CCS values (experimental and predicted)
  • ⏱️ Retention times (experimental and predicted)
  • πŸ“ˆ MS2 spectra from MassBank

πŸ“š Notebooks

  1. 1_NORMAN_and_CCSbase.ipynb:

    • πŸ”„ Combines NORMAN database with CCS values
    • πŸ§ͺ Standardizes SMILES structures
    • πŸ“Š Merges experimental and predicted CCS values
  2. 2_add_RT.ipynb:

    • ⏱️ Adds predicted retention times
    • πŸ€– Uses QSRR model
    • πŸ” Data cleaning and validation
  3. 3_add_MS2.ipynb:

    • πŸ“ˆ Integrates MS2 spectra from MassBank
    • πŸ” Filters for ESI-QTOF data
    • πŸ§ͺ Matches spectra with compounds
  4. 4_database_info.ipynb:

    • πŸ“Š Statistical analysis
    • πŸ“‰ Data visualization
    • πŸ“‹ Coverage assessment

βš™οΈ Requirements

  • 🐍 Python 3.8+
  • πŸ“¦ Required packages:

πŸš€ Installation & Usage

  1. Clone this repository:
git clone https://github.com/narvall018/NORMAN_CCS_RT_MS2_database.git

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Creation of a database combining NORMAN compounds with CCS, RT and MS2 data

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