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publicationDate 2009-06-25-04:00^^<http://www.w3.org/2001/XMLSchema#date>
publicationNumber US-2009164133-A1
titleOfInvention Information management techniques for metabolism-related data
abstract A method for processing information on compounds of molecular classes sharing common building blocks. The method comprises maintaining pathway information on the compounds at individual compound level and/or generic class level ( 13 - 1 ); generating a diversity of the compounds based on a set of seed structures, each seed structure describing a lipid compound having a higher-than-average likelihood to occur in nature ( 13 - 2 ); using a formal description language to express the seed structures ( 13 - 3 ); using the structural elements to generate expected spectra for each compound, by using known experimental conditions for mass spectrometry ( 13 - 4 ); performing one or more spectroscopy experiments to obtain compound information ( 13 - 5 ); and linking the obtained compound information to existing information on the molecular classes ( 13 - 6 ).
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