Abstract: The present invention generally relates to a method for analyzing and identification of the plurality of lipids in a sample that is profiled using a combined Liquid Chromatography-Mass Spectrometry (LC-MS) technique, comprising the steps of: a) providing a list of Liquid Chromatography-Mass Spectrometry (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. In particular, the present invention also relates to identification of the plurality of lipids undergoing in-source fragmentation.

Abstract: The present invention generally relates to a method for analyzing and identification of the plurality of lipids in a sample that is profiled using a combined Liquid Chromatography-Mass Spectrometry (LC-MS) technique, comprising the steps of: a) providing a list of Liquid Chromatography-Mass Spectrometry (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. In particular, the present invention also relates to identification of the plurality of lipids undergoing in-source fragmentation.