Apparatus and related methods for small molecule component analysis in complex mixtures

摘要

A method, apparatus, and computer-readable storage medium are provided for analyzing data from a component separation/mass spectrometer (CS-MS), wherein an intensity peak is determined, with an area thereof determined using an integration procedure, in each two-dimensional data set. The intensity peak indicates a sample component, and the area thereof indicates a relative quantity of the sample component. An integration procedure determines the area of selected peaks of a first portion of the two-dimensional data sets associated with a first sample component, and is applied to the intensity peaks of a second portion having the areas thereof not determined by that integration procedure, to adjust the relative quantity of the first sample component in the second portion samples relative to the relative quantity of the first sample component in the first portion samples. The re-integration may also involve determining whether a second sample component is indicated by the intensity peak.