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GNPS liver data files for liver data files for "Improved Annotation of Untargeted Metabolomics Data through Buffer Modifications That Shift Adduct Mass and Intensity"

ABSTRACT: This is the dataset associated with the following publication: Improved Annotation of Untargeted Metabolomics Data through Buffer Modifications That Shift Adduct Mass and Intensity. Wenyun Lu, Xi Xing, Lin Wang, Li Chen, Sisi Zhang, Melanie R McReynolds, Joshua D Rabinowitz. Anal Chem. 2020 Sep 1;92(17):11573-11581. doi: 10.1021/acs.analchem.0c00985. Please refer to Readme-Wenyunlu-20210330c.doc for more details.

INSTRUMENT(S): Q Exactive Plus

ORGANISM(S): Mus <mouse, Genus> (ncbitaxon:10088)

SUBMITTER: Joshua Rabinowitz

PROVIDER: MSV000087131 | GNPS | Tue Mar 30 18:27:00 BST 2021

REPOSITORIES: GNPS

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Improved Annotation of Untargeted Metabolomics Data through Buffer Modifications That Shift Adduct Mass and Intensity.

Lu Wenyun W Xing Xi X Wang Lin L Chen Li L Zhang Sisi S McReynolds Melanie R MR Rabinowitz Joshua D JD

Analytical chemistry 20200812 17

Annotation of untargeted high-resolution full-scan LC-MS metabolomics data remains challenging due to individual metabolites generating multiple LC-MS peaks arising from isotopes, adducts, and fragments. Adduct annotation is a particular challenge, as the same mass difference between peaks can arise from adduct formation, fragmentation, or different biological species. To address this, here we describe a buffer modification workflow (BMW) in which the same sample is run by LC-MS in both liquid c ...[more]

PMID: 32614575

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