Reducing Data Complexity for Subsequent RT Alignment

A computer program product, comprising a non-transitory tangible computer-readable storage medium whose contents cause a processor to perform a method for aligning chromatographic peaks of separate experiments, comprising:

• providing a system, wherein the system comprises one or more distinct software modules, and wherein the distinct software modules comprise an analysis module;
• obtaining results of a first analysis of a mass range of a first sample using the analysis module, the results of the first analysis of the mass range having a first set of multivariate data that includes both retention time and mass spectral data;
• obtaining results a second analysis of the mass range of a second sample using the analysis module, the results of the second analysis of the mass rang having a second set of multivariate data that includes both retention time and mass spectral data;
• dividing each of the first set and the second set into two or more subsets corresponding to two or more mass-to-charge (m/z) sub-ranges of the mass range using the analysis module;
• and
• independently aligning one or more chromatographic peaks in each of the two or more subsets of the first set with one or more chromatographic peaks in each corresponding subset of the two or more subsets of the second set using an alignment method using the analysis module.

A system for identifying an unknown compound, comprising:

• a processor that
• obtains results of a first analysis of a mass range of a first sample, having a first set of multivariate data that includes both retention time and mass spectral data;
• obtains results of a second analysis of the mass range of a second sample, having a second set of multivariate data that includes both retention time and mass spectral data;
• divides each of the first set and the second set into two or more subsets corresponding to two or more mass-to-charge (m/z) sub-ranges of the mass range;
• and
• independently aligns one or more chromatographic peaks in each of the two or more subsets of the first set with one or more chromatographic peaks in each corresponding subset of the two or more subsets of the second set using an alignment method.