Using Isotope Ratio Measurements to Reduce the Number of Candidate Elemental Compositions from Accurate Mass Determination

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Kirsten Hobby (Waters);Bill Leavens (GSK)
IMSC 2006, Aug. 27-Sept. 1, Prague; LC/MS Montreux Symposium 2006 November 8 -10 Montreux Switzerland
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Accurate mass measurement by mass spectrometry is a common technique to determine elemental composition. Despite technological advances and increases in the mass accuracy the mass accuracy often does not provide unequivocal identification, with the number of candidate formulae increasing exponentially with mass. A novel methodology is described for the simultaneous estimation of chlorine, bromine, sulfur and carbon using a mathematical methodology based on isotope ratios and mass. Restriction of the number of elements in an elemental composition analysis, based on the results of the element prediction, leads to a dramatically reduced number of candidate formulae. This poster was presented at the 17th International Mass Spectrometry Conference (IMSC), Aug. 27-Sept. 1, 2006 in Prague.

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