Method And System Of Identifying A Sample By Analysing A Mass Spectrum By The Use Of A Bayesian Inference Technique
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United States of America Patent
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Issued Date -
Aug 22, 2013
app pub date -
Apr 15, 2011
filing date -
Apr 15, 2010
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Abandoned
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Abstract
A method of and apparatus for identifying and/or characterising a sample that may incorporate two or more isomeric or isobaric compounds such as hydroxylated metabolites. The method involves modelling an ensemble of possible structures for each of two or more known isomeric or isobaric compounds, calculating a theoretical collision cross-section for each modelled structure, averaging the calculated values for each known compound to provide a theoretical collision cross-section value for each known compound. A travelling wave ion mobility cell is used to measuring a collision cross-section value for the sample compound and the measured value is then compared with the theoretical values to identify which of the two or more known compounds the sample compound most closely resembles.
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