Journal
ANALYTICAL CHEMISTRY
Volume 87, Issue 10, Pages 5086-5094Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ac504166t
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Funding
- Division Of Ocean Sciences
- Directorate For Geosciences [1222079] Funding Source: National Science Foundation
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This study focuses on the deterministic task of assigning molecular formulae to exact masses that are generated by ultrahigh resolution mass spectrometry. A new algorithm based on low-mass moieties (LMMs) such as CH4O-1 and C4O-3 completely replaces conventional computational loops that explore a user-defined range of C, H, and O when searching for molecular formulae that have a given exact mass. The LMM-based algorithm has been coupled with a combinatorial algorithm that uses nested loops for N, P, S, and C-13 to assign molecular formulae. The resulting program is more than 1700 times faster than its brute-force counterpart that uses nested loops for all elements, and both programs yield identical output files. The new LMM-based program is 1050 times faster than the open-source program HR2, 60 times faster than Molecular Formula Calculator, and 3.6 times faster than MassCalc/FormCalc.
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