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. 2024 Feb 4;35(3):542–550. doi: 10.1021/jasms.3c00396

Figure 1.

Figure 1

AutonoMS offers walkaway automation of ion mobility mass spectrometry data collection and analysis. (A) AutonoMS integrates software control layers with the Agilent RapidFire–6560 ion mobility mass spectrometry system to provide fully automated data acquisition, raw data handling, data processing, and metabolomic end-to-end analysis, resulting in tabular metabolite reports and interactive Skyline documents. (B) The AutonoMS software stack is hosted on a shared drive between the 6560 and RapidFire control computers. Human laboratory users or an upstream software agent may trigger AutonoMS runs using a tabular experiment definition file. The AutonoMS workflow control is written using Prefect14 which coordinates the event-triggered actions of modules responsible for instrument file compilation, instrument control (pywinauto15), postacquisition raw data handling including ion mobility demultiplexing and CCS calibration (PNNL PreProcessor16 and DEIMoS17), and metabolomic data analysis (Skyline18,19). Additional modules may be written and incorporated into the workflow to accommodate different instruments or analysis workflows.