Small molecule biochemical profiling of individual subjects for disease diagnosis and health assessment

A system for measuring levels of small molecules in a sample from an individual subject to determine small molecules having aberrant levels in the sample from the individual subject, the system comprising:

• a) a mass spectrometer system configured to obtain experimental data comprising:
• a determination of relative levels of small molecules in a reference sample from a reference subject, for each of a plurality of reference samples from a corresponding plurality of reference subjects, during a first experimental run;
• and
• a determination of relative levels of small molecules in the sample from the individual subject during a second experimental run that is separate from the first experimental run and in which experimental data is also generated from one or more anchor sample(s) before or after generation of the experimental data from the sample from the individual subject, wherein the anchor sample(s) include aliquots from the reference samples from the plurality of reference subjects;
• and
• b) a computing system in communication with the mass spectrometer, the computing system comprising:
• one or more processors;
• and
• storage holding computer-executable instructions that, when executed by the one or more processors, cause the computing system to:
• receive or obtain information regarding the relative levels of small molecules in the reference sample from the reference subject for each of the plurality of reference samples from the corresponding plurality of reference subjects from the first experimental run;
• determine a standard range for the level of the small molecule for each small molecule in a plurality of small molecules based on a statistical analysis of the measured relative levels of the small molecule in the reference samples from the plurality of reference subjects;
• receive or obtain information regarding the relative levels of small molecules in the sample from the individual subject from the separate second experimental run;
• receive or obtain information regarding experimental data from the one or more anchor samples(s) from the separate second experimental run;
• use the information regarding the measured relative levels of the small molecules in the sample from the individual subject and the information regarding experimental data from the one or more anchor sample(s) from the separate second experimental run to determine a level of deviation of the measured relative level of the small molecule in the individual subject from the measured relative level or levels of the same small molecule in the one or more anchor sample(s) for each of the plurality of small molecules in the sample from the individual subject for which a level was measured in at least one of the one or more anchor sample(s);
• compare the determined level of deviation of the measured relative level of the small molecule in the sample from the individual subject to the standard range for the level of the small molecule as determined from statistical analysis of the measurements of the plurality of reference samples from the corresponding plurality of reference subjects from the first experimental run to determine if any of the plurality of small molecules in the sample from the individual subject have aberrant levels, an aberrant level being determined if the determined level of deviation falls outside the standard range for the level of the small molecule;
• for a sample from an individual subject having an aberrant level of any of the plurality of small molecules in the sample, identify a subset of the small molecules, each having an aberrant level;
• for a sample from an individual subject not having an aberrant level of any of the plurality of small molecules in the sample, identify that no aberrant levels were detected;
• and
• store or transmit information regarding the identified subset of small molecules having aberrant levels in the sample from the individual subject or information indicating that no aberrant levels were detected in the sample from the individual subject.