NMR Processing

The dp5.nmr_processing package implements the automated 1D NMR workflow that underpins DP4-AI and the current DP5 preprocessing pipeline. Its job is to turn either raw FID data or legacy text descriptions into the peak lists, integrals, and solvent-corrected spectra needed for probabilistic structure assignment.

This section documents:

• how the module maps onto the DP4-AI paper and its supplementary methods,

• the end-to-end logic of the proton and carbon processing pipelines,

• the public classes and functions that coordinate assignment-ready outputs.

• Method Summary
• Paper Context
• Implementation Map
  • Input handling
  • Proton pipeline
  • Carbon pipeline
• Assignment Logic
  • Shared idea
  • External and internal scaling
  • Proton-specific constraints
  • Carbon-specific weighting
• Why the Proton Pipeline Is More Elaborate
• Relationship to Legacy Description Files
• Practical Reading Guide
• API Reference
• Orchestration
• Processing Entrypoints
  • proton_processing()
• Assignment Algorithms
  • iterative_assignment()
• Peak Modelling and Manual Inputs
  • BIC_minimisation_region_full()
  • multiproc_BIC_minimisation()