metID: an R package for automatable compound annotation for LC-MS-based data. Bioinformatics 2022 Jan 03;38(2):568-569
Date
08/26/2021Pubmed ID
34432001Pubmed Central ID
PMC8722759DOI
10.1093/bioinformatics/btab583Scopus ID
2-s2.0-85126300264 (requires institutional sign-in at Scopus site) 28 CitationsAbstract
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.
Author List
Shen X, Wu S, Liang L, Chen S, Contrepois K, Zhu ZJ, Snyder MAuthor
Liang Liang PhD Assistant Professor in the Obstetrics and Gynecology department at Medical College of WisconsinMESH terms used to index this publication - Major topics in bold
Chromatography, LiquidDatabases, Factual
Metabolomics
Software
Tandem Mass Spectrometry
