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metabolite-annotation

separate

Turns untargeted LC-MS/MS features (m/z, RT, MS/MS) into confidence-stratified metabolite annotations using spectral-library matching (matchms), in-silico tools (SIRIUS/CSI:FingerID, MetFrag) and molecular networking, and assigns a defensible MSI/Schymanski confidence level to each. Use when naming detected features, scoring MS/MS against a reference library, running SIRIUS, or deciding what confidence level an evidence set actually supports. For upstream feature extraction see metabolomics/xcms-preprocessing and metabolomics/msdial-preprocessing; for downstream enrichment that must respect these levels see metabolomics/pathway-mapping; for lipid-specific structural annotation see metabolomics/lipidomics.

When to use

• naming detected features
• scoring MS/MS against a reference library
• running SIRIUS
• deciding what confidence level an evidence set actually supports
• mapping m/z and MS/MS to candidate structures
• assigning MSI/Schymanski confidence levels

When not to use

• upstream feature extraction
• downstream enrichment
• lipid-specific structural annotation

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