Abstract: A method, for use in a mass spectrometer or computer software, and computer readable medium, for acquiring mass spectral data; comprising acquiring mass spectral data for a sample; selecting a relevant retention time window for presence of possible compounds of interest; using positively identified analytes from a sample run to convert retention time into retention index; determining a retention index range for said relevant retention time window; using the acquired spectral data in said relevant retention time window to perform a spectral library search to identify possible compounds; selecting a subset of possible compounds based on at least one of their retention index values and spectral library search scores; performing a regression analysis, between the spectral data within the retention time window and the library spectrum of at least one of the subset of possible compounds; and reporting the regression coefficients as representative of the concentrations or chromatograms of said possible compounds.

Abstract: A method for mass spectral analysis of molecules based on full mass spectral profile or raw scan mode data, comprising the steps of specifying the basic building blocks for the molecule; estimating initial values including trial numbers of building blocks, charge states, and possible modifications; calculating discrete isotope distributions based on elemental compositions; calculating a profile mode theoretical mass spectrum using a target mass spectrum peak shape function; performing regression analysis between acquired profile mode mass spectrum data and calculated theoretical mass spectrum data and reporting regression statistics; using regression statistics as feedbacks to update initially estimated values including trial numbers of building blocks, charge states, and possible modifications; and repeating selected step to optimize the regression statistics. A mass spectrometer operating in accordance with the method.

Abstract: A method, mass spectrometer and computer readable medium for acquiring mass spectral data in raw profile; detecting presence of compounds and relevant time window; performing multivariate statistical analysis of raw profile data in a time window to determine compounds; obtaining separation time profiles for detected compounds containing respective time locations in a time window; and computing pure mass spectra for compounds based on separation time profiles or time locations. A method, mass spectrometer and computer readable medium for acquiring mass spectral data in raw profile of a known and unknown sample; combining mass spectral scans for a sample into a single mass spectrum across a separation time window; performing multivariate statistical analysis of the acquired mass spectral data and computing a distance measure between the known and unknown sample; and using the distance measure as an indication for an unknown sample belonging to a known sample or sample group.

Abstract: A method for mass spectral analysis of molecules based on full mass spectral profile or raw scan mode data, comprising the steps of specifying the basic building blocks for the molecule; estimating initial values including trial numbers of building blocks, charge states, and possible modifications; calculating discrete isotope distributions based on elemental compositions; calculating a profile mode theoretical mass spectrum using a target mass spectrum peak shape function; performing regression analysis between acquired profile mode mass spectrum data and calculated theoretical mass spectrum data and reporting regression statistics; using regression statistics as feedbacks to update initially estimated values including trial numbers of building blocks, charge states, and possible modifications; and repeating selected step to optimize the regression statistics. A mass spectrometer operating in accordance with the method.

Abstract: A method, mass spectrometer and computer readable medium for acquiring mass spectral data in raw profile; detecting presence of compounds and relevant time window; performing multivariate statistical analysis of raw profile data in a time window to determine compounds; obtaining separation time profiles for detected compounds containing respective time locations in a time window; and computing pure mass spectra for compounds based on separation time profiles or time locations. A method, mass spectrometer and computer readable medium for acquiring mass spectral data in raw profile of a known and unknown sample; combining mass spectral scans for a sample into a single mass spectrum across a separation time window; performing multivariate statistical analysis of the acquired mass spectral data and computing a distance measure between the known and unknown sample; and using the distance measure as an indication for an unknown sample belonging to a known sample or sample group.

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, mass spectrometer and computer readable medium for acquiring mass spectral data; comprising acquiring mass spectral data in a raw profile mode; selecting a relevant time window for presence of compounds of interest; performing multivariate statistical analysis of mass spectral raw profile mode data in a time window to determine the number of compounds present; computing a pure profile mode mass spectra for all compounds of interest corresponding to their respective separation time profiles or time locations; searching a mass spectral library for the identification of the compounds; and adding the correctly identified compounds and corresponding profile mode mass spectra to existing mass spectral library and/or newly created profile mode mass spectral library. Implementation can be on a server located amongst a network, such as the internet, of computers, devices, and MS instruments. Users are exposed to advertising relevant to the compounds analyzed and can obtain subscriptions to library updates.

Abstract: A method for identifying ions that generated mass spectral data, comprises acquiring raw mass spectral data in profile mode containing at least one ion of interest; performing at least one of mass spectral calibration involving peak shape and a determination of actual peak shape function associated with the acquired raw mass spectral data; considering at least one possible elemental composition of the ion; calculating theoretical mass spectral data for said elemental composition using the actual peak shape function; performing a normalization between corresponding parts of the theoretical mass spectral data and that of the raw or calibrated mass spectral data; and displaying mass spectral congruence between at least two mass spectra where one spectrum is the normalized version of the other corresponding to said possible elemental composition. The unique display and method assist in readily identifying ions.

Abstract: Methods for analyzing mass spectral data, include acquiring profile mode mass spectral data containing at least on ion of interest whose elemental composition is determined; obtaining a correct peak shape function based on the actually measured peak shape of at least one of the isotypes of the same ion of interest; generating at least one possible elemental composition for the ion of interest; calculating a theoretical isotope distribution for the elemental composition and a theoretical isotope cluster by applying correct peak shape function to the theoretical isotope distribution; comparing quantiatively the corresponding parts of the theoretical isotope cluster to that from acquired profile mode mass spectral data to obtain at least one of elemental composition determination, classification, or quantitation for the 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 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 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. A method for determining elemental isotope ratios from mass spectral data.

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 method for analyzing data from a mass spectrometer including obtaining calibrated mass spectral data involving at least one ion with its isotopes, by processing raw spectral data; obtaining library spectral data which has been processed to form calibrated library data; and performing a regression analysis, preferably using matrix operations, between the calibrated mass spectral data and the calibrated library data; and reporting at least one regression coefficient representative of a relative concentrations of a component in a sample which generated the raw spectral data. The invention is also directed to a mass spectrometer system that operates in accordance with the method, a data library of transformed mass spectra, and a method for producing the data library.

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 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 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: One aspect of the present invention relates to compounds, comprising at least two moieties selected from the group consisting of aryl sulfonates and aryl sulfates. A second aspect of the present invention relates to combinatorial libraries of the aforementioned compounds. The present invention also relates to compositions comprising a compound of the present invention. A fourth aspect of the present invention relates to the use of a compound or composition of the present invention in a method for inhibiting bioadhesion to a surface. Another aspect of the present invention relates to the use of a compound or composition of the present invention in a method for enhancing bioadhesion to a surface.

Abstract: There is provided 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.