iPick

iPick performs automated peak picking and validation in biomolecular nuclear magnetic resonance (NMR) spectroscopy to identify and assess resonances across spectra.

Key Features:

• Peak picking and validation: Automated detection and validation of peaks in biomolecular NMR spectra.
• Automated noise detection and thresholding: Automatic noise level detection and adaptive threshold setting for variable signal-to-noise ratios.
• Cross-spectral validation: Cross-validation of detected peaks against multiple spectra to improve reliability.
• Peak reliability quantification: Computation of a reliability metric to quantify confidence in detected peaks.
• Multiprocessing support: Parallel processing on multi-core CPUs to accelerate analysis of large datasets.
• Integration with NMRFAM-SPARKY and POKY: Plugin-compatible operation to integrate with NMRFAM-SPARKY and POKY workflows.

Scientific Applications:

• Peak identification for biomolecular NMR: Identification and validation of resonances in biomolecular NMR spectroscopy experiments.
• Cross-spectrum comparative analysis: Comparative analysis across multiple spectra to confirm peak assignments.
• Quantitative reliability assessment: Providing quantitative metrics of peak confidence for structural biology and spectroscopic studies.
• High-throughput NMR data processing: Accelerated processing of large or complex NMR datasets using multiprocessing.
• Workflow integration: Incorporation into NMRFAM-SPARKY and POKY-based analysis pipelines.

Methodology:

Automated noise level detection and threshold setting, peak picking and validation, cross-validation across multiple spectra, computation of peak reliability metrics, and parallel execution on multi-core CPUs; implemented as a plugin for NMRFAM-SPARKY and POKY.