Algorithm for Determining the Sum Formula of Metabolites from Mass Spectrometry Spectra

This work addresses the challenge of determining chemical sum formulas from mass spectrometry data through a three-fold approach: establishing a formal problem framework, analyzing its computational complexity, and developing an approximate algorithm that synergizes reference database integration with functional group property analysis to enable accurate compound identification and structural characterization. By bridging theoretical foundations in computational complexity with practical solutions for chemical structure elucidation, the proposed methodology advances analytical capabilities in mass spectrometry data interpretation.