Critical assessment of chromatographic metadata in publicly available metabolomics data repositories.

ABSTRACT:

Introduction

The structural identification of metabolites represents one of the current bottlenecks in non-targeted liquid chromatography-mass spectrometry (LC-MS) based metabolomics. The Metabolomics Standard Initiative has developed a multilevel system to report confidence in metabolite identification, which involves the use of MS, MS/MS and orthogonal data. Limitations due to similar or same fragmentation pattern (e.g. isomeric compounds) can be overcome by the additional orthogonal information of the retention time (RT), since it is a system property that is different for each chromatographic setup.

Objectives

In contrast to MS data, sharing of RT data is not as widespread. The quality of data and its (re-)useability depend very much on the quality of the metadata. We ai

SUBMITTER: Harrieder EM 

PROVIDER: S-EPMC9701651 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature