BaMORC

BaMORC corrects ^13C chemical shift referencing errors in assigned and unassigned peak lists from protein NMR spectra to improve the accuracy of protein NMR data for structure and dynamics studies.

Key Features:

• ^13C reference correction: Detects and corrects ^13C chemical shift referencing errors in peak lists derived from protein NMR spectra.
• Assigned and unassigned peak list support: Operates on both assigned peak lists and unassigned peak lists.
• Pre- and post-resonance assignment operation: Can be applied both before and after protein resonance assignment within analysis workflows.
• Bayesian model optimization: Implements the Bayesian Model Optimized Reference Correction approach for reference detection and correction.
• Pipeline integration: Provides an application programming interface (API) for integration into protein NMR data analysis pipelines.

Scientific Applications:

• Protein structure determination: Ensures accurate ^13C chemical shift referencing required for reliable protein structure determination by NMR.
• Resonance assignment workflows: Improves the quality of unassigned peak lists to support subsequent resonance assignment steps.
• Structural biology and dynamics studies: Enhances NMR data quality used to investigate protein structures and dynamics.

Methodology:

Applies a Bayesian Model Optimized Reference Correction algorithm to detect and correct ^13C chemical shift referencing errors in assigned and unassigned peak lists from protein NMR spectra.