binneR

binneR performs spectral binning and post-acquisition processing of flow infusion electrospray high-resolution mass spectrometry (FIE-HRMS) metabolome fingerprinting data to extract modal accurate mass-to-charge (m/z) values and assess bin purity and centrality.

Key Features:

• Spectral binning approach: Eliminates single-scan m/z events, groups spectra into bins, and averages spectra across the infusion profile to reduce noise and enhance signal clarity.
• Accurate m/z extraction: Extracts modal accurate mass-to-charge (m/z) ratios per bin using an empirically determined optimal binning width of 0.01 amu.
• Bin purity and centrality metrics: Computes metrics that assess the distribution and position of accurate m/z values within individual bins.
• Performance efficiency: Processes 100 data files using four CPU workers in 55 seconds with a maximum memory usage of 1.36 GB.
• Error minimization and validation: In validation with biological matrices and chemical standards, 80.8% of extracted accurate m/z values matched predicted ionization products within <3 ppm error.

Scientific Applications:

• FIE-HRMS metabolome fingerprinting: Streamlines processing of FIE-HRMS datasets to generate detailed metabolic profiles.
• Disease biomarker identification: Provides accurate m/z extraction and bin-quality metrics to support biomarker discovery.
• Metabolic pathway elucidation and comparative metabolomics: Enables comparative studies and interpretation of metabolic pathways from fingerprinting data.

Methodology:

Removal of single-scan m/z events; grouping spectra into bins with a predefined width of 0.01 amu; averaging spectra within each bin across the infusion profile; extracting modal accurate m/z values; and computing bin purity and centrality metrics.