Abstract: A method for analyzing spectra comprises identifying a set of sample peaks in a sample spectrum, where the sample peaks are associated with fragments of a sample, each having a sample fragment mass. A reference spectrum is selected with one or more reference peaks corresponding to fragments of a reference, each having a reference fragment mass. A mass difference can be determined between selected sample and reference peaks, and a group exchange can be selected based on the mass difference; e.g., where the group exchange represents a change in the sample or reference fragment masses associated with the selected peaks. The selected peaks can be shifted by the mass difference, and a fit value can be determined with respect to the reference spectrum. The fit value characterizes similarity between the respective sets of sample and reference peaks, responsive to the group exchange and corresponding peak shift.

Abstract: Systems, methods, and apparatuses are provided for identifying an optimal spectral match and potentially display the compared spectra. A sample spectrum of a sample substance can be compared to reference spectra to identify matches, thereby determining possibilities for what the sample substance is. Correction parameter(s) may be used for the sample spectrum and/or the reference spectrum. Initial value(s) for the correction parameter(s) can be applied to the sample spectrum and/or a reference spectrum, and a similarity score can be determined. The value(s) for the correction parameter(s) can be updated and iteratively improved to provide an optimal similarity score that satisfies a convergence criterion. Data about the reference substances having optimal similarity scores that are above a threshold can be output to a user, e.g., the reference spectra can overlay the sample spectrum. A user can then make a final determination of which reference substance corresponds to the sample substance.

Abstract: Systems, methods, and apparatuses are provided for identifying an optimal spectral match and potentially display the compared spectra. A sample spectrum of a sample substance can be compared to reference spectra to identify matches, thereby determining possibilities for what the sample substance is. Correction parameter(s) may be used for the sample spectrum and/or the reference spectrum. Initial value(s) for the correction parameter(s) can be applied to the sample spectrum and/or a reference spectrum, and a similarity score can be determined. The value(s) for the correction parameter(s) can be updated and iteratively improved to provide an optimal similarity score that satisfies a convergence criterion. Data about the reference substances having optimal similarity scores that are above a threshold can be output to a user, e.g., the reference spectra can overlay the sample spectrum. A user can then make a final determination of which reference substance corresponds to the sample substance.

Abstract: Systems and methods that generate or provide overlap displays of multiple sets of data in a manner that advantageously simplifies trend visualization in large sets of data. A two-dimensional, three-dimensional, or greater-dimensional occurrence count array is generated for a plurality of similar data sets. Each element in the array is a number of times a corresponding vector of data values occurs in the plurality of N data sets, wherein each array element corresponds to a discrete interval of data values. Once the array has been generated, a graphical display of overlap density may be generated by comparing a desired degree of overlap with the value of each array element. Those array elements having values that satisfy the desired degree of overlap are rendered, as a display object, using one or more colors, shades and/or patterns representing varying degrees of overlap.

Abstract: Systems and methods that generate or provide overlap displays of multiple sets of data in a manner that advantageously simplifies trend visualization in large sets of data. A two-dimensional, three-dimensional, or greater-dimensional occurrence count array is generated for a plurality of similar data sets. Each element in the array is a number of times a corresponding vector of data values occurs in the plurality of N data sets, wherein each array element corresponds to a discrete interval of data values. Once the array has been generated, a graphical display of overlap density may be generated by comparing a desired degree of overlap with the value of each array element. Those array elements having values that satisfy the desired degree of overlap are rendered, as a display object, using one or more colors, shades and/or patterns representing varying degrees of overlap.

Abstract: Systems and methods that generate or provide overlap displays of multiple sets of data in a manner that advantageously simplifies trend visualization in large sets of data. A 2-dimensional occurrence count array is generated for a plurality of similar data sets. Each element in the array is a number of times a corresponding pair of data values x, y occurs in the plurality of N data sets, wherein each array element corresponds to a discrete interval of x and y data values. Once the array has been generated, a graphical display of overlap density may be generated by comparing a desired percentage of overlap with the value of each array element. Those array elements having values that satisfy the desired percentage of overlap are rendered, as a display object, using one or more colors, shades and/or patterns representing varying degrees of overlap percentage.

Abstract: Systems and methods that generate or provide overlap displays of multiple sets of data in a manner that advantageously simplifies trend visualization in large sets of data. A 2-dimensional occurrence count array is generated for a plurality of similar data sets. Each element in the array is a number of times a corresponding pair of data values x, y occurs in the plurality of N data sets, wherein each array element corresponds to a discrete interval of x and y data values. Once the array has been generated, a graphical display of overlap density may be generated by comparing a desired percentage of overlap with the value of each array element. Those array elements having values that satisfy the desired percentage of overlap are rendered, as a display object, using one or more colors, shades and/or patterns representing varying degrees of overlap percentage.