Post-detection chromatographic peak validation

A computer-implemented method, comprising:

• causing, by a device operatively coupled to a processor, a chromatography device coupled to a mass spectrometer to scan a specimen, thereby yielding a chromatogram and mass spectra;
• identifying, by the device and via a peak detection algorithm, a plurality of purported peaks in the chromatogram;
• separating, by the device and via execution of a machine learning classifier on respective ones of the plurality of purported peaks, the plurality of purported peaks into a set of valid peaks and a set of invalid peaks;
• and
• performing, by the device, a mass spectrometry analysis on first portions of the mass spectra that correspond to the set of valid peaks but not on second portions of the mass spectra that correspond to the set of invalid peaks.

A computer program product for facilitating post-detection chromatographic peak validation, the computer program product comprising a non-transitory computer-readable memory having program instructions embodied therewith, the program instructions executable by a processor to cause the processor to:

• cause a chromatography device coupled to a mass spectrometer to scan a specimen, thereby yielding a chromatogram and mass spectra;
• identify, via a peak detection algorithm, a plurality of purported peaks in the chromatogram;
• separate, via execution of a machine learning classifier on respective ones of the plurality of purported peaks, the plurality of purported peaks into a set of valid peaks and a set of invalid peaks;
• and
• perform a mass spectrometry analysis on first portions of the mass spectra that correspond to the set of valid peaks but not on second portions of the mass spectra that correspond to the set of invalid peaks.