ICBM-OCEAN

ICBM-OCEAN processes ultrahigh-resolution mass spectrometry data from complex molecular mixtures to provide standardized, reproducible processing for noise reduction, spectra recalibration and alignment, and molecular formula identification with isotopologue-based validation.

Key Features:

• Integration of published and novel methodologies: Combines published algorithms and novel methods for standardized processing of ultrahigh-resolution mass spectrometry data.
• Diagnostic and validation tools: Implements diagnostic and validation procedures at each processing stage to ensure reproducibility and reliability.
• Noise reduction and error minimization: Applies objective, reproducible methods to reduce noise and systematic errors in mass spectra.
• Spectra recalibration and alignment: Performs spectra recalibration and alignment across samples to improve mass error accuracy and consistency.
• Molecular formula identification: Systematically identifies the likeliest molecular formulas with flexibility to consider 15 chemical elements during formula attribution.
• Isotopologue-based confirmation: Leverages isotopologue analysis to aid confirmation of molecular formulas.
• Support for untargeted molecular analyses: Enables untargeted analyses by aligning spectra prior to formula assignment to enhance compound identification precision.

Scientific Applications:

• Geochemistry: Analysis of complex natural organic matter and molecular mixtures in geochemical studies using ultrahigh-resolution mass spectrometry.
• Pharmacology: Untargeted molecular characterization of complex mixtures relevant to drug discovery and pharmacological profiling.
• Medicine: Molecular-level analysis of complex biological mixtures for biomedical research and clinical investigations.

Methodology:

Computational steps explicitly include objective noise reduction and systematic error minimization, spectra recalibration and alignment across samples, isotopologue analysis for formula confirmation, and molecular formula assignment considering 15 chemical elements, integrating published and novel processing methods.