Abstract: A method for analyzing data obtained from at least one sample in a separation system (10, 50, 60) that has a capability for separating components of a sample containing more than one component as a function of at least two different variables including obtaining data representative of the at least one sample from the system, the data being expressed as a function of the two variables; forming a data stack (70, 74, 78, 82, 84) having successive levels, each level containing successive data representative of the at least one sample; forming a data array (R) representative of a compilation of all of the data in the data stack; and separating the data array into a series of matrixes. A chemical analysis system that operates in accordance with the method, and a medium having computer readable program code for causing the system to perform the method.

Abstract: A method for analyzing data from a mass spectrometer comprising acquiring raw profile mode data containing one or more ions and their isotopes in a mass spectral range; calculating theoretical isotope distributions for all ions of interest including native or labeled ions based on their molecular composition; convoluting the theoretical isotope distributions with target peak shape function specified during instrument calibration, actual peak shape functions, or approximated peak shape functions, to obtain theoretical isotope profiles for all ions; constructing a peak component matrix of relevant theoretical isotope profiles included as peak components; performing a weighted multiple linear regression between the profile mode data and the peak component matrix; and reporting regression coefficients as relative concentrations for each of the ions, or ranking these ions based on fitting statistics as search results. A mass spectrometer system (FIG. 1) operating in accordance with the method.

Abstract: A method for obtaining at least one calibration filter for a Mass Spectrometry (MS) instrument system. Measured isotope peak cluster data in a mass spectral range is obtained for a given calibration standard. Relative isotope abundances and actual mass locations of isotopes corresponding thereto are calculated for the given calibration standard. Mass spectral target peak shape functions centered within respective mass spectral ranges are specified. Convolution operations are performed between the calculated relative isotope abundances and the mass spectral target peak shape functions to form calculated isotope peak cluster data. A deconvolution operation is performed between the measured isotope peak cluster data and the calculated isotope peak cluster data after the convolution operations to obtain the at least one calibration filter. Provisions are made for normalizing peak widths, combining internal and external calibration, and using selected measured peaks as standards.

Abstract: A method for identify isotope patterns in mass spectral data, comprising obtaining a desired mass spectral peak shape function; obtaining mass spectral data composed of actual isotope patterns to be analyzed; calculating theoretical isotope pattern from known elemental composition of at least one basic ion whose isotope pattern is representative of the ions to be analyzed, by using mass spectral peak shape function; comparing quantitatively corresponding parts of the theoretical isotope pattern to that of the mass spectral data; calculating a numerical metric to measure similarity between the theoretical isotope pattern and actually measured isotope pattern; and utilizing the numerical metric as an indication for possible presence of ions whose isotope patterns resemble that of the basic ion. A computer for and a computer readable medium having computer readable code thereon for performing the methods. A mass spectrometer having an associated computer for performing the methods.

Abstract: A method of performing mass spectral analysis involving at least one of the isotope satellites of at least one ion, comprising acquiring a measured mass spectral response including at least one of the isotope satellites; constructing a peak component matrix with mass spectral response functions; performing a regression analysis between the acquired mass spectral response and the peak component matrix; and reporting one of statistical measure and regression coefficients from the regression analysis for at least one of mass spectral peak purity assessment, ion charge determination, mass spectral deconvolution, and mass shift compensation.

Abstract: In a spectroscopic process a sample for producing a test spectral line or spectrum of at least one component contained in the sample is stimulated and the transmitted and/or emitted electromagnetic rays are used to create the test spectral line or spectrum. In order to improve such a spectroscopic process to such an extent that variations of certain parameters, which alter the shape and/or occurrence of a spectral line, are compensated, a comparison spectral line or spectrum of a known comparison material is produced under substantially the same parameters as the sample. The comparison spectral line or spectrum is compared with an ideal comparison spectral line or spectrum in order to calculate a transfer function, and the transfer function is applied to the test spectral line or spectrum in order to calculate a corrected test spectral line or spectrum.

Abstract: An automated or fully automated mass spectral system and a method of operating the system to identify a sample ion or compound. The system includes at least one computer addressable holder for at least one of standard and sample; at least one mass spectrometer configured to acquire one of continuum, profile, and raw mode mass spectral data; a computer system including a first software component to control introduction of at least one of the sample and the standard, data acquisition, and data analysis; a second software component for performing a mass spectral calibration involving at least m/z value, to report at least one of accurate mass, a list of possible elemental compositions, and a measurement statistic; and a third software component capable of acting on reported result or measurement statistic to change at least one of the introduction of at least one of the sample and the standard, data acquisition, data analysis, reported result, and measurement statistic.

Abstract: In a spectroscopic process a sample for producing a test spectral line or spectrum of at least one component contained in the sample is stimulated and the transmitted and/or emitted electromagnetic rays are used to create the test spectral line or spectrum. In order to improve such a spectroscopic process to such an extent that variations of certain parameters, which alter the shape and/or occurrence of a spectral line, are compensated, a comparison spectral line or spectrum of a known comparison material is produced under substantially the same parameters as the sample. The comparison spectral line or spectrum is compared with an ideal comparison spectral line or spectrum in order to calculate a transfer function, and the transfer function is applied to the test spectral line or spectrum in order to calculate a corrected test spectral line or spectrum.

Abstract: A method for calibrating and analyzing data from a mass spectrometer, comprising the steps of acquiring raw profile mode data containing mass spectral responses of ions with or without isotopes; calculating theoretical isotope distributions for each of at least one calibration ion based on elemental composition; convoluting the theoretical isotope distributions with an initial peak shape function to obtain theoretical isotope profiles for each ion; constructing a peak component matrix including the theoretical isotope profiles for calibration ions as peak components; performing a regression analysis between the raw profile mode mass spectral data and the peak component matrix; and reporting the regression coefficients as the relative concentrations for each of the components. A mass spectrometry system operated in accordance with the method and a computer readable medium having program code thereon for performing the method.

Abstract: A method for determining elemental composition of ions from mass spectral data, comprising obtaining at least one mass measurement from mass spectral data; obtaining a search list of candidate elemental compositions whose exact masses fall within a given mass tolerance range from the accurate mass; reporting a probability measure based on a mass error; calculating an isotope pattern for each candidate elemental composition from the search list; constructing a peak component matrix including at least one of the isotope pattern and mass spectral data; performing a regression against at least one of isotope pattern, mass spectral data, and the peak component matrix; reporting a second probability measure for at least one candidate elemental composition based on the isotope pattern regression; and combining the two the probability measures into an overall probability measure.

Abstract: A method for analyzing data from a mass spectrometer comprising obtaining calibrated continuum spectral data by processing raw spectral data; obtaining library spectral data which has been processed to form calibrated library data; and performing a least squares fit, preferably using matrix operations (equation 1), between the calibrated continuum spectral data and the calibrated library data to determine concentrations of components in a sample which generated the raw spectral data. A mass spectrometer system (FIG. 1) that operates in accordance with the method, a data library of transformed mass spectra, and a method for producing the data library.

Abstract: A multi-dimensional separation system having parallel traps for effluent from prior separation dimension and parallel latter separation columns, the latter columns being coupled to the traps. At least one trap enriches components of effluent while at least one other trap is releasing trapped components to a detector, which may be a mass spectrometer. Internal standards may be provided, as in a release solvent, for the calibration of one of the chromatographic columns and the detection system. The system may comprise a multiple channel selector for multiple streams, wherein all of the streams flow at the same time.

Abstract: An optical resonance analysis system comprising a sensor means (60) and an illumination means (400) for generating non-monochromatic illumination. The illumination means (400) further comprises a means for generating illumination at a plurality of angles, a lens system for projecting said illumination at said plurality of angles (390) and a dispersive device (380) for dispersing said illumination at each of said plurality of angles so that there is a correlation between said plurality of angles and the wavelengths of said illumination such that a resonance condition is generated on said sensor mean (60) for all wavelengths generated by said non-monochromatic source simultaneously. The analysis system also comprises a detection means (90) for detecting the reflected or transmitted illumination. Another embodiment comprises an anamorphic imaging means (120).

Abstract: A method for obtaining at least one calibration filter for a Mass Spectrometry (MS) instrument system. Measured isotope peak cluster data in a mass spectral range is obtained for a given calibration standard. Relative isotope abundances and actual mass locations of isotopes corresponding thereto are calculated for the given calibration standard. Mass spectral target peak shape functions centered within respective mass spectral ranges are specified. Convolution operations are performed between the calculated relative isotope abundances and the mass spectral target peak shape functions to form calculated isotope peak cluster data. A deconvolution operation is performed between the measured isotope peak cluster data and the calculated isotope peak cluster data after the convolution operations to obtain the at least one calibration filter. Provisions are made for normalizing peak widths, combining internal and external calibration, and using selected measured peaks as standards.

Abstract: In a spectroscopic process a sample for producing a test spectral line or spectrum of at least one component contained in the sample is stimulated and the transmitted and/or emitted electromagnetic rays are used to create the test spectral line or spectrum. In order to improve such a spectroscopic process to such an extent that variations of certain parameters, which alter the shape and/or occurrence of a spectral line, are compensated, a comparison spectral line or spectrum of a known comparison material is produced under substantially the same parameters as the sample. The comparison spectral line or spectrum is compared with an ideal comparison spectral line or spectrum in order to calculate a transfer function, and the transfer function is applied to the test spectral line or spectrum in order to calculate a corrected test spectral line or spectrum.

Abstract: A method of performing mass spectral analysis involving at least one of the isotope satellites of at least one ion, comprising acquiring a measured mass spectral response including at least one of the isotope satellites; constructing a peak component matrix with mass spectral response functions; performing a regression analysis between the acquired mass spectral response and the peak component matrix; and reporting one of statistical measure and regression coefficients from the regression analysis for at least one of mass spectral peak purity assessment, ion charge determination, mass spectral deconvolution, and mass shift compensation.

Abstract: A method for analyzing data obtained from at least one sample in a separation system (10, 50, 60) that has a capability for separating components of a sample containing more than one component as a function of at least two different variables comprising obtaining data representative of the at least one sample from the system, the data being expressed as a function of the two variables; forming a data stack (70, 74, 78, 82, 84) having successive levels, each level containing successive data representative of the at least one sample; forming a data array (R) representative of a compilation of all of the data in the data stack; and separating the data array into a series of matrixes. A chemical analysis system that operates in accordance with the method, and a medium having computer readable program code for causing the system to perform the method.

Abstract: In a spectroscopic process a sample for producing a test spectral line or spectrum of at least one component contained in the sample is stimulated and the transmitted and/or emitted electromagnetic rays are used to create the test spectral line or spectrum. In order to improve such a spectroscopic process to such an extent that variations of certain parameters, which alter the shape and/or occurrence of a spectral line, are compensated, a comparison spectral line or spectrum of a known comparison material is produced under substantially the same parameters as the sample. The comparison spectral line or spectrum is compared with an ideal comparison spectral line or spectrum in order to calculate a transfer function, and the transfer function is applied to the test spectral line or spectrum in order to calculate a corrected test spectral line or spectrum.

Abstract: An optical resonance analysis system comprising a sensor means (60) and an illumination means (400) for generating non-monochromatic illumination. The illumination means (400) further comprises a means for generating illumination at a plurality of angles, a lens system for projecting said illumination at said plurality of angles (390) and a dispersive device (380) for dispersing said illumination at each of said plurality of angles so that there is a correlation between said plurality of angles and the wavelengths of said illumination such that a resonance condition is generated on said sensor mean (60) for all wavelengths generated by said non-monochromatic source simultaneously. The analysis system also comprises a detection means (90) for detecting the reflected or transmitted illumination. Another embodiment comprises an anamorphic imaging means (120).

Abstract: Apparatus, methods, and computer readable media having computer code for calibrating chromatograms to achieve chromatographic peak shape correction, noise filtering, peak detection, retention time determination, baseline correction, and peak area integration. A method for processing a chromatogram, comprises obtaining at least one actual chromatographic peak shape function from one of an internal standard, an external standard, or an analyte represented in the chromatogram; performing chromatographic peak detection using known peak shape functions with regression analysis; reporting regression coefficients from the regression analysis as one of peak area and peak location; and constructing a calibration curve to relate peak area to known concentrations in the chromatogram.