BRAIN

BRAIN calculates aggregated isotopic distributions and exact center-masses for chemical substances, focusing on isotopes of Carbon (C), Hydrogen (H), Nitrogen (N), Oxygen (O), and Sulfur (S).

Key Features:

• Polynomial Method: Implements a polynomial method based on the Newton-Girard theorem and Viète's formulae to encode aggregated isotopic variants.
• Recursive Equation: Derives and applies a recursive equation to compute occurrence probabilities of consecutive isotopic peaks.
• Center-Mass Calculation: Computes exact center-masses of isotopic variants.
• High Throughput and Customizability: Supports high-throughput computation and parameter customizability for mass spectral data analysis.

Scientific Applications:

• Protein Research: Analyzes protein isotopic distributions.
• Lipidomics and Metabolomics: Applies to lipid and metabolite isotopic composition analyses.
• Glycoscience: Supports isotopic analysis of glycans and related compounds.
• Space Exploration: Enables precise isotopic measurements relevant to space exploration studies.

Methodology:

Uses a polynomial method based on the Newton-Girard theorem and Viète's formulae, employs a recursive equation to compute occurrence probabilities of consecutive isotopic peaks, and calculates center-masses for aggregated isotopic distributions of C, H, N, O, and S.