Enhancing Elemental Composition Determination by Empirical Rules
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Abstract: A new approach to enhancing the performance of elemental composition determination of true unknowns beyond high mass and spectral accuracy was evaluated. Three chemical empirical rules on upper limits and ratios of elements were tested for their effectiveness in filtering out false positive formulas with low resolution mass spectrometry data. The rule on elements’ upper limits was the most effective one in eliminating false positives.