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Multi-step MassQL bile-acid isomer annotation

Detect and classify bile-acid isomers in a GNPS2 MassQL molecular-networking job with a validated multi-step query sequence — stage-1 hydroxylation filter, stage-2 confirmation, then isomer-specific leaves — and see each feature's path on the classification tree. Give a GNPS2 Task ID or drop the .mgf; everything runs in your browser. A client-side port of the Multi-step MassQL MetaboApp.

1 · Data source

GNPS2 Task ID (completed, public CMN / FBMN job)

Server

— or —

Drop the consensus .mgf here

or click to choose · optionally also drop a library-matches .tsv · nothing leaves your machine

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Pre-configured with a validated bile-acid MassQL sequence — no query editing needed. Currently tuned for bile acids and their isomers; use on datasets where these are expected.

Visualizations

Classified

Library Matches

Full Table

Executed Queries

Feature

Tip: click any tree node to filter the Classified tab to features matching it.

The fixed multi-step sequence (stage-1 filter → stage-2 confirm → isomer leaves):

Same Rust MassQL engine as the MassQL Playground (WASM, inlined). The pipeline, query set, and classification tree are embedded verbatim from the Multi-step MassQL MetaboApp. Stage-1 filters to plausible bile-acid scans; stage-2 (with MS2PREC=X variable referencing) confirms; leaf queries assign the isomer. A feature satisfying two isomer branches is flagged as potentially chimeric — validate steroid-core assignments with authentic-standard retention time. Bile-acid definitions: Mohanty et al. 2024.