Update: 29 September, 2023
When using mass spectrometry to analyze samples containing unknowns, it is often necessary to derive elemental compositions (molecular formulas) for the unknowns based on the mass spectral data. For lower-mass compounds, accurate-mass measurements may be sufficient to produce a single, conclusive molecular formula or a small number of possible formulas. With increasing mass, however, the number of possible formulas increases dramatically. Additional constraints must be applied to reduce the list of candidate formulas to a manageable number. Agilent MassHunter Workstation software includes proprietary molecular formula generation (MFG) software. This software takes full advantage of the mass accuracy of the data, and then uses additional mass spectral information to logically narrow the list of possible formulas. It reduces ambiguity and delivers a list of candidate molecular formulas with scores based on the relative probability that each formula is the correct one. This significantly reduces data interpretation time and increases the value of accurate-mass analysis.
File format: PDF
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MD5 Checksum: 801EF579C8D4849E883A9474F1D52FEE
Publication date: 05 July, 2012
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PDF Link: Agilent Technologies Superior Molecular Formula Generation from Accurate-Mass Data Manual PDF