Patent ID: 7884318

Claim:
A method for non-targeted determination of composition of chemical constituents in a complex mixture, the method comprising: generating, using a separation technique and a mass spectrometer, separation and mass spectrometry data of a sample, wherein the separation data includes peak information and wherein the mass spectrometry data includes primary and secondary mass spectrometry data; collecting and storing analysis results, the analysis results including the generated separation and mass spectrometry data; determining a chemical constituent of the sample by comparison of the analysis results to a library of information indicating characteristics of chemical entities, wherein the comparison is based on the separation and mass spectrometry data, wherein the library of information comprises data generated by the separation technique and mass spectrometer, and wherein the library of information includes separation and mass spectrometry data for identified and unidentified chemical entities; and making available in human-accessible form an indication of the chemical constituent of the sample.