METASPACE

METASPACE annotates metabolites in high-mass-resolution imaging mass spectrometry (IMS) datasets, providing FDR-controlled molecular sum formula identification and spatial localization within tissues, cell cultures, and agar plates at cellular resolution.

Key Features:

• FDR-controlled annotation: Performs false discovery rate control for metabolite annotation at the molecular sum formula level.
• Metabolite-signal match score: Uses a scoring system that quantifies the match between observed signals and known metabolites.
• Target-decoy FDR estimation: Implements a target-decoy approach to estimate FDR specifically for spatial metabolomics data.
• Automated metabolite identification: Automates identification and annotation of hundreds of metabolites in IMS datasets.
• Cellular-resolution spatial localization: Localizes metabolites within tissues, cell cultures, and agar plates at cellular resolution.
• Cloud-based computational engine: Provides scalable computational resources for processing high-mass-resolution IMS data.

Scientific Applications:

• Spatial metabolomics: Enables mapping of metabolite distributions in tissues, cell cultures, and agar plates to investigate cellular processes and disease mechanisms.
• Imaging mass spectrometry analysis: Supports annotation and interpretation of high-mass-resolution IMS datasets for molecular localization studies.

Methodology:

Performs FDR-controlled annotation at the molecular sum formula level using a metabolite-signal match score combined with target-decoy FDR estimation.