Abstract: A method is provided for analyzing metabolite data in a sample, comprising analyzing a sample to determine a first number of metabolites, and amount of each metabolite, included in the sample, and a second number of the first number of metabolites that are regulated. Biochemical pathways are determined, each having a third number of the first number of metabolites that are included in the sample and in the determined biochemical pathway. For each of the determined biochemical pathways having the third number of metabolites, a fourth number of the second number of metabolites that are included in the sample and in the determined biochemical pathway that are regulated metabolites is determined. Each of the third number of metabolites within one of the determined biochemical pathways is displayed and distinguished by the amount of each corresponding metabolite included in the sample. An associated apparatus and computer program product are also provided.

Abstract: A method, apparatus, and computer-readable storage medium for analyzing sample data from a component separation/mass spectrometer system. A profile plot is formed for each sample, each having retention time and intensity axes, the intensity being represented as a function of retention time for a selected sample ion mass. An intensity peak arrangement, including at least one identifying peak, each having a peak range and characteristic intensity, is identified for a selected ion in the profile plot for each sample. An orthogonal plot, corresponding to the profile plot, for each sample is formed, extending along the retention time axis perpendicularly to the intensity axis. The characteristic intensity of each of the at least one identifying peak is represented on the retention time axis of the orthogonal plot with gradated indicia.

Abstract: A method, apparatus, and computer-readable storage medium for analyzing sample data from a component separation/mass spectrometer system. A profile plot is formed for each sample, each having retention time and intensity axes, the intensity being represented as a function of retention time for a selected sample ion mass. An intensity peak arrangement, including at least one identifying peak, each having a peak range and characteristic intensity, is identified for a selected ion in the profile plot for each sample. An orthogonal plot, corresponding to the profile plot, for each sample is formed, extending along the retention time axis perpendicularly to the intensity axis. The characteristic intensity of each of the at least one identifying peak is represented on the retention time axis of the orthogonal plot with gradated indicia.

Abstract: A method is provided for analyzing metabolite data in a sample, comprising analyzing a sample to determine a first number of metabolites, and amount of each metabolite, included in the sample, and a second number of the first number of metabolites that are regulated. Biochemical pathways are determined, each having a third number of the first number of metabolites that are included in the sample and in the determined biochemical pathway. For each of the determined biochemical pathways having the third number of metabolites, a fourth number of the second number of metabolites that are included in the sample and in the determined biochemical pathway that are regulated metabolites is determined. Each of the third number of metabolites within one of the determined biochemical pathways is displayed and distinguished by the amount of each corresponding metabolite included in the sample. An associated apparatus and computer program product are also provided.

Abstract: A method, apparatus, and computer-readable storage medium are provided for analyzing data from a component separation/mass spectrometer (CS-MS), wherein an intensity peak is determined, with an area thereof determined using an integration procedure, in each two-dimensional data set. The intensity peak indicates a sample component, and the area thereof indicates a relative quantity of the sample component. An integration procedure determines the area of selected peaks of a first portion of the two-dimensional data sets associated with a first sample component, and is applied to the intensity peaks of a second portion having the areas thereof not determined by that integration procedure, to adjust the relative quantity of the first sample component in the second portion samples relative to the relative quantity of the first sample component in the first portion samples. The re-integration may also involve determining whether a second sample component is indicated by the intensity peak.

Abstract: A method is provided for analyzing metabolomics data for a plurality of metabolites. Each metabolite is assigned to a node. Nodes are connected according to a defined relationship between corresponding metabolites to form a nodal network. The nodal network is graphically displayed such that at least a portion of the nodes and the relationships therebetween are visible in a single view. An apparatus comprising a processor configured to control the apparatus to analyze metabolomics data for a plurality of metabolites, as well as a computer program product comprising at least one non-transitory computer readable storage medium having computer program code stored thereon, the computer program code being configured to analyze metabolomics data for a plurality of metabolites, are also provided.

Abstract: A method, apparatus, and computer-readable storage medium are provided for analyzing data from a component separation/mass spectrometer (CS-MS), wherein an intensity peak is determined, with an area thereof determined using an integration procedure, in each two-dimensional data set. The intensity peak indicates a sample component, and the area thereof indicates a relative quantity of the sample component. An integration procedure determines the area of selected peaks of a first portion of the two-dimensional data sets associated with a first sample component, and is applied to the intensity peaks of a second portion having the areas thereof not determined by that integration procedure, to adjust the relative quantity of the first sample component in the second portion samples relative to the relative quantity of the first sample component in the first portion samples. The re-integration may also involve determining whether a second sample component is indicated by the intensity peak.

Abstract: The present invention generates a visual display of metabolomic data compiled by a database and associated processor. More particularly, the present invention provides a database for automatically receiving a three-dimensional spectrometry data set for a group of samples. The present invention also provides a processor device for manipulating the data sets to produce plots that are directly comparable to a plurality of characteristic plots corresponding to a plurality of selected metabolites. Furthermore, the processor device may generate a visual display indicating the presence of the selected metabolites across the group of samples. Thus, the present invention enables a user to analyze a series of complex data sets in a visual display that may indicate the presence of the selected metabolites across the group of samples. Furthermore, the visual display generated by embodiments of the present invention also expedites the subjective analysis of the spectrometry data sets.

Abstract: The present invention generates a visual display of metabolomic data compiled by a database and associated processor. More particularly, the present invention provides a database for automatically receiving a three-dimensional spectrometry data set for a group of samples. The present invention also provides a processor device for manipulating the data sets to produce plots that are directly comparable to a plurality of characteristic plots corresponding to a plurality of selected metabolites. Furthermore, the processor device may generate a visual display indicating the presence of the selected metabolites across the group of samples. Thus, the present invention enables a user to analyze a series of complex data sets in a visual display that may indicate the presence of the selected metabolites across the group of samples. Furthermore, the visual display generated by embodiments of the present invention also expedites the subjective analysis of the spectrometry data sets.

Abstract: The present invention generates a visual display of metabolomic data compiled by a database and associated processor. More particularly, the present invention provides a database for automatically receiving a three-dimensional spectrometry data set for a group of samples. The present invention also provides a processor device for manipulating the data sets to produce plots that are directly comparable to a plurality of characteristic plots corresponding to a plurality of selected metabolites. Furthermore, the processor device may generate a visual display indicating the presence of the selected metabolites across the group of samples. Thus, the present invention enables a user to analyze a series of complex data sets in a visual display that may indicate the presence of the selected metabolites across the group of samples. Furthermore, the visual display generated by embodiments of the present invention also expedites the subjective analysis of the spectrometry data sets.

Abstract: The present invention generates a visual display of metabolomic data compiled by a database and associated processor. More particularly, the present invention provides a database for automatically receiving a three-dimensional spectrometry data set for a group of samples. The present invention also provides a processor device for manipulating the data sets to produce plots that are directly comparable to a plurality of characteristic plots corresponding to a plurality of selected metabolites. Furthermore, the processor device may generate a visual display indicating the presence of the selected metabolites across the group of samples. Thus, the present invention enables a user to analyze a series of complex data sets in a visual display that may indicate the presence of the selected metabolites across the group of samples. Furthermore, the visual display generated by embodiments of the present invention also expedites the subjective analysis of the spectrometry data sets.

Abstract: The present invention generates a visual display of metabolomic data compiled by a database and associated processor. More particularly, the present invention provides a database for automatically receiving a three-dimensional spectrometry data set for a group of samples. The present invention also provides a processor device for manipulating the data sets to produce plots that are directly comparable to a plurality of characteristic plots corresponding to a plurality of selected metabolites. Furthermore, the processor device may generate a visual display indicating the presence of the selected metabolites across the group of samples. Thus, the present invention enables a user to analyze a series of complex data sets in a visual display that may indicate the presence of the selected metabolites across the group of samples. Furthermore, the visual display generated by embodiments of the present invention also expedites the subjective analysis of the spectrometry data sets.