Agilent Technologies, Inc.

William M Old

Dean R Thompson

David Lee Gines

Described are techniques for processing data sets produced by analyzing a sample. The input data set is represented as rows of intensities over time for a particular mass to charge (m/z) range. A correlation matrix is produced in which each row of the input data set is correlated with every other row in the input data set. The correlation matrix is clustered or grouped such that those highly correlated m/z ranges are included in the same group. A set of one or more scans is selected for each group representing periods of interest within each group. Using the m/z values included in each cluster, a resultant sample spectra is created for each of the selected scans. The processing techniques may be used to identify parent and related fragment ions in the input data set and as a preprocessor producing resultant sampled spectra used as input to subsequent processing.

Methods and devices for identifying related ions from chromatographic mass spectral datasets containing overlapping components

Methods, systems and computer readable media for identifying peaks in a three-dimensional mass spectrometry/elution time dataset. The dataset is represented as a matrix of intensity values with column and row positions corresponding to specific elution time and m/z value, respectively. Peaks may be detected using a watershed image segmentation technique. Further provided are methods, systems and recordable media for creating a mask matrix to be overlaid on a large three-dimensional dataset represented as an image matrix, to identify a much smaller portion of the three dimensional dataset of interest, and to greatly reduce the amount of subsequent processing required for processing data of interest. The mask matrix has the same dimension as the image matrix and includes areas corresponding to one or more peaks identified by the watershed segmentation technique.

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William M Old