Method for analyzing small molecule components of a complex mixture, and associated apparatus and computer program product

An apparatus for analyzing data for a sample having a known characteristic, the data for the sample being 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:

• analyzing data obtained from the component separation and mass spectrometer system for a reference ion, to determine a relationship between reference ion mass, retention time, and intensity, including intensity as a function of retention time for the reference ion mass, the reference ion having an intensity maxima at a characteristic retention time for the reference ion mass;
• adding the analyzed data for the reference ion to an ion data repository, each of the ions in the ion data repository having an intensity maxima within a range of characteristic retention times for a characteristic ion mass;
• modifying, if the reference ion was previously included in the ion data repository, the range of characteristic retention times of the reference ion in the ion data repository, according to the characteristic retention time of the intensity maxima for the reference ion;
• selecting, via a user interface associated with the apparatus, one or more ions from the ion data repository expected to be included in the sample based on the known characteristic of the sample;
• comparing, on a display associated with the user interface, data obtained from the component separation and mass spectrometer system for the sample to data for each of the one or more ions selected from the ion data repository to determine whether any of the one or more ions is present in the sample;
• and
• modifying, via the user interface, the range of characteristic retention times of each of the one or more ions determined to be present in the sample, in the data repository, according to the characteristic retention time of the intensity maxima for a respective one of the one or more ions determined to be present in the sample.

A computer program product for analyzing data for a sample having a known characteristic, the data for the sample being obtained from a component separation and mass spectrometer system, the computer program product comprising at least one non-transitory computer readable storage medium having computer-readable program code stored thereon, the computer-readable program code comprising program code for performing the steps of:

• analyzing data obtained from the component separation and mass spectrometer system for a reference ion, to determine a relationship between reference ion mass, retention time, and intensity, including intensity as a function of retention time for the reference ion mass, the reference ion having an intensity maxima at a characteristic retention time for the reference ion mass;
• adding the analyzed data for the reference ion to an ion data repository, each of the ions in the ion data repository having an intensity maxima within a range of characteristic retention times for a characteristic ion mass;
• modifying, if the reference ion was previously included in the ion data repository, the range of characteristic retention times of the reference ion in the ion data repository, according to the characteristic retention time of the intensity maxima for the reference ion;
• selecting, via a user interface associated with the apparatus, one or more ions from the ion data repository expected to be included in the sample based on the known characteristic of the sample;
• comparing, on a display associated with the user interface, data obtained from the component separation and mass spectrometer system for the sample to data for each of the one or more ions selected from the ion data repository to determine whether any of the one or more ions is present in the sample;
• and
• modifying, via the user interface, the range of characteristic retention times of each of the one or more ions determined to be present in the sample, in the data repository, according to the characteristic retention time of the intensity maxima for a respective one of the one or more ions determined to be present in the sample.