Systems and methods for predicting elution times for targeted mass spectrometry

A system for performing mass spectrometry, comprising:

• a memory storing instructions;
• and
• a processor communicatively coupled to the memory and configured to execute the instructions to perform a process comprising:
• determining elution times for a first set of analytes eluting from a separation system;
• accessing metadata associated with analytes included in a second set of analytes, the second set of analytes including at least one analyte not included in the first set of analytes;
• predicting, based on the metadata associated with analytes included in a second set of analytes and the elution times for the first set of analytes, elution times for the second set of analytes;
• setting, based on the predicted elution times for the second set of analytes, a targeted acquisition schedule for the second set of analytes;
• and
• directing a mass spectrometer to acquire, based on the targeted acquisition schedule, mass spectra of product ions derived from the second set of analytes.

A system for performing mass spectrometry, comprising:

• a mass analyzer configured to acquire, over time, a series of mass spectra of detected ions derived from components eluting from a separation system;
• and
• a computing device configured to perform a process comprising:
• determining elution times for a first set of analytes eluting from a separation system;
• accessing metadata associated with analytes included in a second set of analytes, the second set of analytes including at least one analyte not included in the first set of analytes;
• predicting, based on the metadata associated with analytes included in a second set of analytes and the elution times for the first set of analytes, elution times for the second set of analytes;
• setting, based on the predicted elution times for the second set of analytes, a targeted acquisition schedule for the second set of analytes;
• and
• directing a mass spectrometer to acquire, based on the targeted acquisition schedule, mass spectra of product ions derived from the second set of analytes.