Apparatus and associated method for analyzing small molecule components in a complex mixture

A method of analyzing data obtained from a component separation and mass spectrometer system, comprising:

• determining a selected ion peak in each of a plurality of two-dimensional data sets, each of the two-dimensional data sets being determined from a respective three-dimensional data set including data obtained from the component separation and mass spectrometer system, for each of a plurality of samples;
• determining an area associated with the selected ion peak, using one of a plurality of integration procedures, for each of the two-dimensional data sets;
• determining an identity of a first sample component associated with the selected ion peaks of the two-dimensional data sets, the area of each selected ion peak associated with the first sample component further corresponding to a relative quantity of the first sample component in the respective sample;
• comparing the selected ion peaks across the plurality of two-dimensional data sets to determine whether a predetermined one of the integration procedures was used to determine the area associated with the first sample component of a first portion of the selected ion peaks of the two-dimensional data sets, the first portion of the selected ion peaks of the two-dimensional data sets indicating a second sample component associated therewith in addition to the first sample component, the predetermined one of the integration procedures used to determine the area of each selected ion peak of the first portion associated with the first sample component comprising a first sample component mask integration procedure;
• determining, if the predetermined one of integration procedures was used to determine the area associated with the first sample component of the first portion of the selected ion peaks, an area of each selected ion peak, corresponding to a relative quantity of the second sample component, for the first portion of the selected ion peaks of the two-dimensional data sets, using a second sample component mask integration procedure;
• and
• applying the first and second sample component mask integration procedures to the selected ion peaks of a second portion of the two-dimensional data sets, the second portion of the two-dimensional data sets previously having the areas of the selected ion peaks thereof determined by one of the integration procedures other than the first sample component mask integration procedure, so as to adjust the relative quantities of the first and second sample components determined to be in the samples corresponding to the second portion of the two-dimensional data sets with respect to the relative quantities of the first and second sample components determined to be in the samples corresponding to the first portion of the two-dimensional data sets.

An apparatus for analyzing data obtained from a component separation and mass spectrometer system, the apparatus comprising a processor and a memory storing executable instructions that, in response to execution by the processor, cause the apparatus to at least perform the steps of:

• determining a selected ion peak in each of a plurality of two-dimensional data sets including data obtained from the component separation and mass spectrometer system, each of the two-dimensional data sets being determined from a respective three-dimensional data set, including the data obtained from the component separation and mass spectrometer system, for each of a plurality of samples;
• determining an area associated with the selected ion peak, using one of a plurality of integration procedures, for each of the two-dimensional data sets;
• determining a sample component associated with the selected ion peaks of the two-dimensional data sets, the area associated with each selected ion peak further corresponding to a relative quantity of the sample component in the respective sample;
• comparing the selected ion peaks across the plurality of two-dimensional data sets to determine the one of the integration procedures used to determine the area of the selected ion peak for a first portion of the two-dimensional data sets, the determined one of the integration procedures comprising a template integration procedure;
• and
• applying the template integration procedure to the selected ion peaks of a second portion of the two-dimensional data sets, the second portion of the two-dimensional data sets previously having the areas of the selected ion peaks thereof determined by one of the integration procedures other than the template integration procedure, to adjust the relative quantity of the sample component determined to be in the samples corresponding to the second portion of the two-dimensional data sets with respect to the relative quantity of the sample component determined to be in the samples corresponding to the first portion of the two-dimensional data sets.

An apparatus for analyzing data obtained from a component separation and mass spectrometer system, the apparatus comprising a processor and a memory storing executable instructions that, in response to execution by the processor, cause the apparatus to at least perform the steps of:

• determining a selected ion peak in each of a plurality of two-dimensional data sets, each of the two-dimensional data sets being determined from a respective three-dimensional data set including data obtained from the component separation and mass spectrometer system, for each of a plurality of samples;
• determining an area associated with the selected ion peak, using one of a plurality of integration procedures, for each of the two-dimensional data sets;
• determining an identity of a first sample component associated with the selected ion peaks of the two-dimensional data sets, the area of each selected ion peak associated with the first sample component further corresponding to a relative quantity of the first sample component in the respective sample;
• comparing the selected ion peaks across the plurality of two-dimensional data sets to determine whether a predetermined one of integration procedures was used to determine the area associated with the first sample component of a first portion of the selected ion peaks of the two-dimensional data sets, the first portion of the selected ion peaks of the two-dimensional data sets indicating a second sample component associated therewith in addition to the first sample component, the predetermined one of the integration procedures used to determine the area of each selected ion peak of the first portion associated with the first sample component comprising a first sample component mask integration procedure;
• determining, if the predetermined one of integration procedures was used to determine the area associated with the first sample component of the first portion of the selected ion peaks, an area of each selected ion peak, corresponding to a relative quantity of the second sample component, for the first portion of the selected ion peaks of the two-dimensional data sets, using a second sample component mask integration procedure;
• and
• applying the first and second sample component mask integration procedures to the selected ion peaks of a second portion of the two-dimensional data sets, the second portion of the two-dimensional data sets previously having the areas of the selected ion peaks thereof determined by one of the integration procedures other than the first sample component mask integration procedure, so as to adjust the relative quantities of the first and second sample components determined to be in the samples corresponding to the second portion of the two-dimensional data sets with respect to the relative quantities of the first and second sample components determined to be in the samples corresponding to the first portion of the two-dimensional data sets.