Thermo Finnigan LLC

Michael J Athanas

David A Wright

Thomas D McClure

Matthew Kump

Hossein Arjomand

Techniques for determining a microbial classification based on a mass spectrum are disclosed. A mass spectrometer generates a mass spectrum for a biological sample. A binning function is applied to the mass spectrum to generate a binned mass spectrum. As an example, a binned mass spectrum is associated with a set of bins having mass errors of the same value. A classification algorithm is applied to the binned mass spectrum to determine a microbial classification.

Microbial classification of a biological sample by analysis of a mass spectrum

A method for analyzing a multidimensional data set includes generating a multidimensional mass spectrometry data set from a sample; and generating an matrix representing the multidimensional mass spectrometry data set such that a first dimension and a second dimension of the multidimensional mass spectrometry data set correspond to a matrix cell location, and an ion intensity corresponds to a matrix cell value; and determining a class of the matrix from a plurality of matrix classes using a trained neural network matrix classifier.

3D mass spectrometry predictive classification

A mass spectrometric analysis method comprises: (1) processing a mass spectrum to reduce the signals to monoisotopic values; (2) creating a list of differences between the monoisotopic values; (3) creating one or more lists of theoretical mass-to-charge differences among known adducts, charge states and polymerization states whose formation may be expected from various analyte molecules; (4) comparing the theoretical differences (line or edge in the network) to the list of differences from the mass spectrum and, where applicable, make and tabulate tentative species assignments; (5) assigning the mass spectral peaks to respective ion species in accordance with the redundancy of each assignment based on multiple independent calculated mass-to-charge differences pertaining to each peak; (6) choosing an ion species for further fragmentation or reaction in the mass spectrometer, based on the assigning; and (7) performing the fragmentation or reaction on the chosen ion species in the mass spectrometer.

Use of mass spectral difference networks for determining charge state, adduction, neutral loss and polymerization

A mass spectrometric analysis method comprises: (1) processing a mass spectrum to reduce the signals to monoisotopic values; (2) creating a list of differences between the monoisotopic values; (3) creating one or more lists of theoretical mass-to-charge differences among known adducts, charge states and polymerization states whose formation may be expected from various analyte molecules; (4) comparing the theoretical differences (line or edge in the network) to the list of differences from the mass spectrum and, where applicable, make and tabulate tentative species assignments; and (5) assigning the mass spectral peaks to respective ion species in accordance with the redundancy of each assignment based on multiple independent calculated mass-to-charge differences pertaining to each peak.

Growing community of inventors

San Jose, CA, United States of America

Michael J Athanas