Dataset Information

MetID: a 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 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.

SUBMITTER: Shen X

PROVIDER: S-EPMC8722759 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

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Publications

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

Shen Xiaotao X Wu Si S Liang Liang L Chen Songjie S Contrepois Kévin K Zhu Zheng-Jiang ZJ Snyder Michael M

Bioinformatics (Oxford, England) 20220101 2

<h4>Summary</h4>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 ...[more]

PMID: 34432001

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