Creating a Reliable Mass Spectral-Retention Time Library for All Ion Fragmentation-Based Metabolomics

Overview

Journal Metabolites

Publisher MDPI

Date 2019 Nov 14

PMID 31717785

Citations 16

Authors

Ipputa Tada

Hiroshi Tsugawa

Isabel Meister

Pei Zhang

Rie Shu

Riho Katsumi

Craig E Wheelock

Masanori Arita

Romanas Chaleckis

Affiliations

Soon will be listed here.

Abstract

Accurate metabolite identification remains one of the primary challenges in a metabolomics study. A reliable chemical spectral library increases the confidence in annotation, and the availability of raw and annotated data in public databases facilitates the transfer of Liquid chromatography coupled to mass spectrometry (LC-MS) methods across laboratories. Here, we illustrate how the combination of MS2 spectra, accurate mass, and retention time can improve the confidence of annotation and provide techniques to create a reliable library for all ion fragmentation (AIF) data with a focus on the characterization of the retention time. The resulting spectral library incorporates information on adducts and in-source fragmentation in AIF data, while noise peaks are effectively minimized through multiple deconvolution processes. We also report the development of the Mass Spectral LIbrary MAnager (MS-LIMA) tool to accelerate library sharing and transfer across laboratories. This library construction strategy improves the confidence in annotation for AIF data in LC-MS-based metabolomics and will facilitate the sharing of retention time and mass spectral data in the metabolomics community.

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