FDR-controlled Metabolite Annotation for High-resolution Imaging Mass Spectrometry

Overview

Journal Nat Methods

Specialties Biomedical Engineering
Pathology

Date 2016 Nov 15

PMID 27842059

Citations 175

Authors

Andrew Palmer

Prasad Phapale

Ilya Chernyavsky

Regis Lavigne

Dominik Fay

Artem Tarasov

Vitaly Kovalev

Jens Fuchser

Sergey Nikolenko

Charles Pineau

Michael Becker

Theodore Alexandrov

Affiliations

Soon will be listed here.

Abstract

High-mass-resolution imaging mass spectrometry promises to localize hundreds of metabolites in tissues, cell cultures, and agar plates with cellular resolution, but it is hampered by the lack of bioinformatics tools for automated metabolite identification. We report pySM, a framework for false discovery rate (FDR)-controlled metabolite annotation at the level of the molecular sum formula, for high-mass-resolution imaging mass spectrometry (https://github.com/alexandrovteam/pySM). We introduce a metabolite-signal match score and a target-decoy FDR estimate for spatial metabolomics.

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