Mass spectrometry-based metabolomics in microbiome investigations
A Bauermeister, H Mannochio-Russo… - Nature Reviews …, 2022 - nature.com
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 …
Software tools and approaches for compound identification of LC-MS/MS data in metabolomics
The annotation of small molecules remains a major challenge in untargeted mass
spectrometry-based metabolomics. We here critically discuss structured elucidation …
spectrometry-based metabolomics. We here critically discuss structured elucidation …
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 …
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 …
Metabolic reaction network-based recursive metabolite annotation for untargeted metabolomics
Large-scale metabolite annotation is a challenge in liquid chromatogram-mass spectrometry
(LC-MS)-based untargeted metabolomics. Here, we develop a metabolic reaction network …
(LC-MS)-based untargeted metabolomics. Here, we develop a metabolic reaction network …
Advanced analytical and informatic strategies for metabolite annotation in untargeted metabolomics
Liquid chromatography–mass spectrometry (LC–MS)-based untargeted metabolomics is
constantly challenged by large-scale and unambiguous metabolite annotation in complex …
constantly challenged by large-scale and unambiguous metabolite annotation in complex …
Flash entropy search to query all mass spectral libraries in real time
Public repositories of metabolomics mass spectra encompass more than 1 billion entries.
With open search, dot product or entropy similarity, comparisons of a single tandem mass …
With open search, dot product or entropy similarity, comparisons of a single tandem mass …
Ultra-fast and accurate electron ionization mass spectrum matching for compound identification with million-scale in-silico library
Q Yang, H Ji, Z Xu, Y Li, P Wang, J Sun, X Fan… - Nature …, 2023 - nature.com
Spectrum matching is the most common method for compound identification in mass
spectrometry (MS). However, some challenges limit its efficiency, including the coverage of …
spectrometry (MS). However, some challenges limit its efficiency, including the coverage of …
Rapid prediction of electron–ionization mass spectrometry using neural networks
When confronted with a substance of unknown identity, researchers often perform mass
spectrometry on the sample and compare the observed spectrum to a library of previously …
spectrometry on the sample and compare the observed spectrum to a library of previously …
Good practices and recommendations for using and benchmarking computational metabolomics metabolite annotation tools
NF de Jonge, K Mildau, D Meijer, JJR Louwen… - Metabolomics, 2022 - Springer
Background Untargeted metabolomics approaches based on mass spectrometry obtain
comprehensive profiles of complex biological samples. However, on average only 10% of …
comprehensive profiles of complex biological samples. However, on average only 10% of …