Abstract: 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.

Abstract: 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.

Abstract: 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.

Abstract: A method, system, and computer program product for mining mass spectral data to detect chemical-specific characteristic features in large databases and/or files, including specifying spectral characteristics of mass spectra to mine, specifying a relationship between the spectral characteristics, searching the mass spectra for portions of the mass spectra which match the spectral characteristics based on the relationship, and assigning scores to the portions of mass spectra to indicate a degree of correlation between the portions of mass spectra and the spectral characteristics. Exemplary embodiments encompass a user specification of the spectral characteristics and their relationships used to mine the mass spectral data, automated specification of the spectral characteristics and their relationships used to mine the data, and real-time data mining wherein the mass spectrometer is adjusted based on the result.

Abstract: An apparatus for prevention of corrosion with the cooling system of an internal combustion engine is disclosed. The apparatus includes a pressurized inert gas source and a fluid delivery system whereby the gas is dispersed within the cooling system to expel corrosion inducing fluids such as oxygen and water vapor.

Abstract: Methods, systems, and computer program products for generating theoretical mass spectral fragmentation patterns of a chemical structure is provided. The method includes obtaining a description of a chemical structure and generating, from the description, a list of chemical structure information. A binary tree data structure is used to organize the list of chemical structure information. The binary tree data structure may be fragmented by determining, based on a set of predetermined rules, a fragmentation point between two nodes in the binary tree data structure thereby dividing the binary tree data structure into a fragment and a complement. The molecular formula and molecular weight of each fragment is determined. The binary tree data structure is traversed and appropriate fragmentation rules are applied to produce a plurality of theoretical molecular fragments.

Abstract: An apparatus and method for prevention of corrosion with the cooling system of an internal combustion engine is disclosed. The apparatus includes a pressurized inert gas source and a fluid delivery system whereby the gas is dispersed within the cooling system to expel corrosion inducing fluids such as oxygen and water vapor. Methods of use are also disclosed.

Abstract: A method, system, and computer program product for mining mass spectral data to detect chemical-specific characteristic features in large databases and/or files, including specifying spectral characteristics of mass spectra to mine, specifying a relationship between the spectral characteristics, searching the mass spectra for portions of the mass spectra which match the spectral characteristics based on the relationship, and assigning scores to the portions of mass spectra to indicate a degree of correlation between the portions of mass spectra and the spectral characteristics. Exemplary embodiments encompass a user specification of the spectral characteristics and their relationships used to mine the mass spectral data, automated specification of the spectral characteristics and their relationships used to mine the data, and real-time data mining wherein the mass spectrometer is adjusted based on the result.