Thermo Finnigan LLC

Highchem Ltd.

Ralf Tautenhahn

Timothy J Stratton

Robert Mistrik

A method for generating a searchable small-molecule tandem mass spectrometry library comprises: (a) generating, by theoretical calculation and for each of a plurality of small-molecule compounds, a list of ion species, including fragment-ion species that are predicted, by the theoretical calculations, to be generated by tandem mass spectrometry (MS) analyses, where n&#x2265;2; (b) comparing at least a subset of the predicted ion species to entries in a database that includes a list of experimentally observed ion species; (c) matching a predicted mass-to-charge ratio (m/z) value of each of one or more of the predicted fragment-ion species to a respective experimentally measured m/z value of an experimentally observed fragment-ion species for which information is tabulated in the database; and (d) updating the predicted list of ion species based on information derived from the matched predicted and experimentally measured m/z values.

Methods for combining predicted and observed mass spectral fragmentation data

A system includes a database server and a plurality of processing nodes. The plurality of processing nodes are configured to receive mass spectrometry data from a plurality of samples; align the mass spectrometry data to correct for changes in retention time to generate a reference alignment; cluster compounds across the plurality of samples; store the reference alignment and clustered compound data to the database server; receive additional mass spectrometry data from additional samples; align the additional mass spectrometry data to a reference alignment within the database; correlate the compounds from the additional samples with the clustered compound data; classify the compounds; perform statistical analysis on the classified compounds to identify compounds meeting threshold criteria; and provide an indication of compounds meeting the threshold criteria.

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Mountain View, CA, United States of America

Ralf Tautenhahn