Rapid analysis and identification of lipids from liquid chromatography-mass spectrometry (LC-MS) data

Use of a method of identifying a plurality of lipids in a sample that is profiled using a combined Liquid Chromatography-Mass Spectrometry (LC-MS) technique to identify a plurality of lipids undergoing in-source fragmentation, the method of identifying a plurality of lipids in a sample that is profiled using a combined LC-MS technique comprising:

• a) providing a list of LC-MS-based mass features;
• b) deconvoluting said list of LC-MS-based mass features;
• c) inferring daughter ions from the deconvoluted list of LC-MS-based mass features;
• d) identifying one or more parental exact masses from the inferred daughter ions;
• e) scoring each of the one more parental exact masses based on the inferred daughter ions;
• f) determining characteristic mass features in response to the scoring of each of the one or more parental exact masses;
• and
• g) determining each of the plurality of lipids based on the characteristic mass features thereof,
• wherein step b) comprises deconvoluting intensity mass features comprising high intensity mass features, low intensity mass features, or combinations thereof in the list of LC-MS-based mass features to separate the LC-MS-based mass features into groups, each of the groups arising from a same lipid specie.