Using MetaboAnalyst 5.0 for LC–HRMS spectra processing, multi-omics integration and covariate adjustment of global metabolomics data
Liquid chromatography coupled with high-resolution mass spectrometry (LC–HRMS) has
become a workhorse in global metabolomics studies with growing applications across …
become a workhorse in global metabolomics studies with growing applications across …
Identification and prioritization of environmental organic pollutants: from an analytical and toxicological perspective
Exposure to environmental organic pollutants has triggered significant ecological impacts
and adverse health outcomes, which have been received substantial and increasing …
and adverse health outcomes, which have been received substantial and increasing …
Mass spectrometry-based metabolomics in microbiome investigations
Microbiotas are a malleable part of ecosystems, including the human ecosystem.
Microorganisms affect not only the chemistry of their specific niche, such as the human gut …
Microorganisms affect not only the chemistry of their specific niche, such as the human gut …
CFM-ID 4.0: more accurate ESI-MS/MS spectral prediction and compound identification
In the field of metabolomics, mass spectrometry (MS) is the method most commonly used for
identifying and annotating metabolites. As this typically involves matching a given MS …
identifying and annotating metabolites. As this typically involves matching a given MS …
High-confidence structural annotation of metabolites absent from spectral libraries
Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but,
typically, only a small fraction of spectra can be matched. Previous in silico methods search …
typically, only a small fraction of spectra can be matched. Previous in silico methods search …
A lipidome atlas in MS-DIAL 4
H Tsugawa, K Ikeda, M Takahashi, A Satoh… - Nature …, 2020 - nature.com
Abstract We present Mass Spectrometry-Data Independent Analysis software version 4 (MS-
DIAL 4), a comprehensive lipidome atlas with retention time, collision cross-section and …
DIAL 4), a comprehensive lipidome atlas with retention time, collision cross-section and …
Metabolomics-centered mining of plant metabolic diversity and function: Past decade and future perspectives
S Shen, C Zhan, C Yang, AR Fernie, J Luo - Molecular Plant, 2023 - cell.com
Plants are natural experts in organic synthesis, being able to generate large numbers of
specific metabolites with widely varying structures that help them adapt to variable survival …
specific metabolites with widely varying structures that help them adapt to variable survival …
Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra
Metabolomics using nontargeted tandem mass spectrometry can detect thousands of
molecules in a biological sample. However, structural molecule annotation is limited to …
molecules in a biological sample. However, structural molecule annotation is limited to …
Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
The metabolome includes not just known but also unknown metabolites; however,
metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility …
metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility …
Reproducible molecular networking of untargeted mass spectrometry data using GNPS
Abstract Global Natural Product Social Molecular Networking (GNPS) is an interactive online
small molecule–focused tandem mass spectrometry (MS2) data curation and analysis …
small molecule–focused tandem mass spectrometry (MS2) data curation and analysis …