Metabolon, Inc.

Rex Allen Dwyer

Anne M Evans

William Lefew

Casson Stallings

Michael Humphrey

Elizaveta Freinkman

David V Foster

Shelby S Matlock

Michael Heiser

A data analysis method for a component separation/tandem mass spectrometer system, including first and second MS steps which data therefrom includes respective sample components (MS1-SC, MS2-SC), includes analyzing per sample a data set for MS2-SC to determine mass-to-charge ratio and retention index (m/z-RI) for each MS2-SC. m/z-RI for each MS2-SC is compared to a known compound library and matching MS2-SC removed from the data set, the remaining MS2-SC being candidate MS2-SC. Clusters are formed across the candidate MS2-SC, each having m/z-RI within respective ranges per cluster. For each sample within each cluster, MS1-SC within the cluster ranges are retrieved. For each cluster, at most one consensus MS1-SC represents each sample, with corresponding consensus MS2-SC and m/z-RI, and designated as a molecular ion or derivative thereof. Clusters are grouped by consensus RI and candidate clusters from each group are selected and correlated by consensus parameters with an unknown compound.

Method for determining small molecule components of a complex mixture, and associated apparatus and computer program product

A method, apparatus, and computer-readable storage medium for analyzing component separation/mass spectrometer data for a sample having known characteristic includes analyzing reference ion data for a relationship between ion mass, retention time, and intensity. The analyzed data is added to a repository, wherein each ion therein has an intensity maxima within a characteristic retention time range for a characteristic ion mass. If the reference ion is in the repository, the range is modified according to the characteristic retention time of the reference ion intensity maxima. Based on the known characteristic, an ion expected in the sample is selected from the repository, and sample data is compared to data for the ion selected from the repository to determine whether the ion is present in the sample. The range in the repository is then modified according to the characteristic retention time of the intensity maxima for the ion present in the sample.

Method for analyzing small molecule components of a complex mixture, and associated apparatus and computer program product

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Raleigh, NC, United States of America

Rex Allen Dwyer