Annotation & Identification — Libraries & In-Silico — Hands-on

Learn how to turn LC–MS/GC–MS feature tables into biologically meaningful metabolite and lipid identities. This module focuses on spectral library searching, in-silico fragmentation and formula prediction, adduct/isotope handling and reporting of identification levels so that your untargeted and targeted studies produce traceable, defensible annotations.

Annotation & Identification — Libraries & In-Silico

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Session Index

Session 1 — Concepts, Evidence Levels & Data Readiness Session 2 — Spectral Libraries, Matching & Curation Session 3 — In-Silico Tools, Networks & Structural Hints Session 4 — Mini Capstone: Annotation Strategy & Report

Session 1

Fee: Rs 8800

Concepts, Evidence Levels & Data Readiness

From features to identities: terminology & workflows

feature, peak group, compound annotation vs identification small-molecule ID challenges

Reporting standards & identification levels

MSI levels 1–4 library vs in-silico evidence when to claim putative IDs

Preparing data for annotation workflows

clean feature tables & MS/MS links adduct & isotope information export formats (mzML, MGF, CSV)

Session 2

Fee: Rs 11800

Spectral Libraries, Matching & Curation

Reference databases & spectral libraries

HMDB, MassBank, METLIN, GNPS mzCloud, NIST and vendor libs coverage & limitations

MS/MS library matching fundamentals

precursor tolerance & fragment tolerance dot product & entropy scores match filters & FDR concepts

Curation of library hits and conflicts

reviewing spectra and structures isomer/analogue discrimination documenting rationale & notes

Session 3

Fee: Rs 14800

In-Silico Tools, Networks & Structural Hints

Formula prediction & in-silico fragmentation

accurate mass & isotope patterns tools like SIRIUS/MS-FINDER ranking & pruning candidates

Molecular networking & chemotype grouping

GNPS molecular networks spectral similarity & clusters propagating annotations in networks

Combining library & in-silico evidence

adduct, RT and MS/MS consistency pathway context and biochemistry assigning confidence levels

Session 4

Fee: Rs 18800

Mini Capstone: Annotation Strategy & Report

Designing an annotation workflow for a study

untargeted dataset from LC–MS/GC–MS

Prioritizing features & documenting decisions

rank by effect size & QC traceable annotation tables linking to pathways and figures

Deliverables: annotation table, confidence tags & methods text

feature-to-metabolite mapping file MSI level & evidence columns ready-to-use methods paragraph

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Annotation & Identification — Libraries & In-Silico Training | Spectral Libraries, In-Silico & Networks

Annotation & Identification — Libraries & In-Silico — Hands-on