Molecular Formula Determination from Accurate Mass
High-resolution analyzers measure m/z to a few parts per million, and because each element has a distinct mass defect only a small set of elemental compositions falls inside that error window. Combining the accurate mass with isotope-pattern fit and the rings-plus-double-bonds constraint usually leaves a single plausible formula.
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High-resolution analyzers measure m/z to a few parts per million, and because each element has a distinct mass defect only a small set of elemental compositions falls inside that error window. Combining the accurate mass with isotope-pattern fit and the rings-plus-double-bonds constraint usually leaves a single plausible formula.
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