Overview
AutonoMS coordinates sample acquisition, raw-data handling, CCS calibration and Skyline analysis for the documented Agilent RapidFire–6560 workflow.
What can this tool do?
Common uses
- Automate ion-mobility metabolomic fingerprinting on a configured RapidFire system.
Scientific fit
Primary function
Data acquisition and instrument control
Data compatibility
Inputs
Sample metadata, Raw instrument data, Compound list or annotations
Outputs
Feature or peak table, Human-readable report
Input formats
Experiment XLSX and configuration TOML, Target transitions, tune-ion standards and Skyline files
Output formats
Acquisition files and Skyline tabular signal/CCS reports
Scope and considerations
Designed for
- AutonoMS coordinates sample acquisition, raw-data handling, CCS calibration and Skyline analysis for the documented Agilent RapidFire–6560 workflow.
Not designed for
- A general instrument-control solution for arbitrary vendors or an autonomous AI scientist.
Important requirements
- Configured Agilent RapidFire–6560 hardware, MassHunter, RapidFire UI, PNNL PreProcessor, MSConvert and Skyline.
- A tune-ion injection with known CCS values at the start of each sequence; matching transition and ion-mobility library files.
- Python 3.8 as specified in package metadata, with Prefect and DEIMoS dependencies.
Considerations
- The supplied implementation depends on specific vendor GUI layout and paths; review configuration before instrument use.
- Target matching and fingerprints do not establish unambiguous metabolite identities.
Access and documentation
Source and workflow documentation are public; an explicit repository software license was not identified. Instrument/vendor software is required separately. Not execution-tested.
Evidence and review
Enveda intake checked against official documentation, license information and primary DOI/title/year on 2026-10-22. Editorial review only; no execution or independent benchmark.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- AutonoMS: Automated Ion Mobility Metabolomic Fingerprinting. Journal of the American Society for Mass Spectrometry (2024). doi:10.1021/jasms.3c00396
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-10-23 · First committed entry
Add ten reviewed Enveda tools with input and applicability limits
View change · Entry at this revision