Interactive analysis of mass spectrometry data including peak selection and dynamic labeling
Inventors
Bern, Marshall • Kil, Yong Joo
Assignees
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Publication Number
US-10546736-B2
Publication Date
2020-01-28
Expiration Date
Abstract
This invention relates to graphical user-interactive displays for use in MS-based analysis of protein impurities, as well as methods and software for generating and using such. One aspect provides a user-interactive display comprising interactive and dynamic selection of one or more masses and concurrent display of peaks (points) corresponding to that predicted mass value across other displays (MS1, deconvolved mass spectrum, etc.).
Core Innovation
The invention provides an interactive graphical user interface for mass spectrometry data files for a sample comprising a molecule. A user selects one or more mass values, or selects a range, and the system derives multiple estimated or calculated visual representations from the received data file. The visual representations include a first visual representation with estimated or calculated masses, a second visual representation with a distribution of mass/charge values, and a third visual representation with a deconvolved mass spectrum.
The system simultaneously displays labeled marks corresponding to the selected mass value or mass values. A labeled mark corresponding to a user-selected mass value is displayed on one or both of the first and third visual representations, and is simultaneously displayed on each of a plurality of sites on the distribution of mass/charge values. The labeled mark corresponds uniquely to the user-selected mass value.
For the mass/charge distribution, the labeled mark placement is determined by identifying a maximum amplitude within a predetermined range and displaying the labeled mark on the maximum amplitude for each site of the plurality of sites. In embodiments where a user selects a range, the system automatically identifies a plurality of mass values from within the range and displays a set of labeled marks corresponding to each mass value on the first and/or third visual representations and at the plurality of sites on the mass/charge distribution.
Claims Coverage
The independent claims cover an interactive system that derives and simultaneously displays multiple mass spectrometry visual representations and provides uniquely corresponding labeled marks synchronized across those representations and multiple mass/charge sites. The claims include three main inventive features: uniquely corresponding labeled mark synchronization, multi-representation simultaneous display from the same mass spectrometry data file, and maximum-amplitude-based labeled mark placement for a mass/charge distribution, including range-based automatic identification of multiple mass values in one claim.
Simultaneously displaying estimated masses, m/z distribution, and deconvolved mass spectrum
receiving a data file comprising mass spectrometry data for a sample comprising a molecule and simultaneously displaying a plurality of visual representations derived from the received data file, the plurality of visual representations comprising a first visual representation comprising estimated or calculated masses, a second visual representation comprising a distribution of mass/charge values, and a third visual representation comprising a deconvolved mass spectrum.
Uniquely corresponding labeled mark synchronized across representations and m/z sites
receiving a user-selected mass value from one of the first, second, or third visual representations and displaying a labeled mark corresponding to the selected mass value on one or both of the first and third visual representations, while simultaneously displaying the labeled mark corresponding to the selected mass on each of a plurality of sites on the distribution of mass/charge values, wherein the labeled mark corresponds uniquely to the user-selected mass value.
Maximum amplitude within predetermined range for labeled mark placement on m/z distribution
displaying the set of labeled marks corresponding to each of the selected masses on the plurality of sites on the distribution of mass/charge values by identifying a maximum amplitude within a predetermined range in the distribution of mass/charge values and displaying the labeled mark on the maximum amplitude for each site of the plurality of sites.
Across the independent claims, the coverage centers on interactive display of estimated or calculated mass spectrometry representations and synchronized labeled marks that correspond uniquely to user-selected mass value or mass values. Labeled marks are placed on the mass/charge distribution sites using a maximum amplitude within a predetermined range, and one claim further includes automatically identifying multiple mass values from a user-selected range.
Stated Advantages
Not explicitly described in patent.
Documented Applications
Not explicitly described in patent.
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