Ming Gu | Authors


Enhancing Mass Spectral Formula Determination by Heuristic Rules

A new approach to enhancing the performance of formula identification of true unknowns beyond high mass and spectral accuracy was evaluated. Three heuristic rules on upper limits and ratios of elements were tested for their effectiveness in filtering out false positive formulas with both high- and low-resolution mass spectrometry data. The rule on elements' upper limits was found to be the most effective one in eliminating incorrect formulas.