metID: an R package for automatable compound annotation for LC−MS-based data

Abstract Summary Accurate and efficient compound annotation is a long-standing challenge for LC–MS-based data (e.g. untargeted metabolomics and exposomics). Substantial efforts have been devoted to overcoming this obstacle, whereas current tools are limited by the sources of spectral information use...

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Published inBioinformatics Vol. 38; no. 2; pp. 568 - 569
Main Authors Shen, Xiaotao, Wu, Si, Liang, Liang, Chen, Songjie, Contrepois, Kévin, Zhu, Zheng-Jiang, Snyder, Michael
Format Journal Article
LanguageEnglish
Published England Oxford University Press 03.01.2022
Subjects
Applications Notes
Chromatography, Liquid
Databases, Factual
Metabolomics
Software
Tandem Mass Spectrometry
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Summary:Abstract Summary Accurate and efficient compound annotation is a long-standing challenge for LC–MS-based data (e.g. untargeted metabolomics and exposomics). Substantial efforts have been devoted to overcoming this obstacle, whereas current tools are limited by the sources of spectral information used (in-house and public databases) and are not automated and streamlined. Therefore, we developed metID, an R package that combines information from all major databases for comprehensive and streamlined compound annotation. metID is a flexible, simple and powerful tool that can be installed on all platforms, allowing the compound annotation process to be fully automatic and reproducible. A detailed tutorial and a case study are provided in Supplementary Materials. Availability and implementation https://jaspershen.github.io/metID. Supplementary information Supplementary data are available at Bioinformatics online.
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The authors wish it to be known that, in their opinion, Xiaotao Shen and Si Wu should be regarded as Joint First Authors.
ISSN:1367-4803
1367-4811
1460-2059
1367-4811
DOI:10.1093/bioinformatics/btab583