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publicationDate 2021-07-19-04:00^^<http://www.w3.org/2001/XMLSchema#date>
publicationNumber ES-2843478-T3
titleOfInvention Systems, methods and computer-readable medium for determining the composition of chemical constituents in a complex mixture
abstract A method for the non-specific determination of the composition of chemical constituents in a complex mixture, the method comprising: generating, using separation by chromatography and a mass spectrometer (104) and mass spectrometry data of a sample, in which the Separation data includes peak information and retention index information, in which the peak information specifies a chromatographic peak associated with a particular mass / charge ratio that represents the presence or absence of one or more ions along an axis. representing the separation, and wherein the mass spectrometry data includes primary and secondary mass spectrometry data; collecting and storing the analysis results, the analysis results including the generated separation and mass spectrometry data; determine a chemical constituent of the sample by comparing the results of the analysis with an information library (126) that indicates the characteristics of the chemical entities, in which the comparison is based on the separation and mass spectrometry data, in wherein the information library comprises data generated by chromatography and mass spectrometer, wherein the information library contains data that was generated by chromatography and mass spectrometer using a reference standard, and wherein the information library includes separation and mass spectrometry data for identified and unidentified chemical entities; determine a degree of confidence for the determination of the chemical constituent of the sample; and displaying, in a graphical user interface (128), an indication of the chemical constituent of the sample, the degree of confidence for the determination of the chemical component of the sample, and the library information for a particular entity in the library together with at least some of the analysis results so that a user can visually compare the two or visually confirm the accuracy of the comparison.
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