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 …
Reproducible mass spectrometry data processing and compound annotation in MZmine 3
Untargeted mass spectrometry (MS) experiments produce complex, multidimensional data
that are practically impossible to investigate manually. For this reason, computational …
that are practically impossible to investigate manually. For this reason, computational …
HMDB 5.0: the human metabolome database for 2022
Abstract The Human Metabolome Database or HMDB (https://hmdb. ca) has been providing
comprehensive reference information about human metabolites and their associated …
comprehensive reference information about human metabolites and their associated …
Commensal microbiota from patients with inflammatory bowel disease produce genotoxic metabolites
Microbiota-derived metabolites that elicit DNA damage can contribute to colorectal cancer
(CRC). However, the full spectrum of genotoxic chemicals produced by indigenous gut …
(CRC). However, the full spectrum of genotoxic chemicals produced by indigenous gut …
Ultra-high-performance liquid chromatography high-resolution mass spectrometry variants for metabolomics research
Ultra-high-performance liquid chromatography high-resolution mass spectrometry (UHPLC–
HRMS) variants currently represent the best tools to tackle the challenges of complexity and …
HRMS) variants currently represent the best tools to tackle the challenges of complexity and …
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 …
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 …
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 …
[HTML][HTML] A cardiovascular disease-linked gut microbial metabolite acts via adrenergic receptors
Summary Using untargeted metabolomics (n= 1,162 subjects), the plasma metabolite (m/z=
265.1188) phenylacetylglutamine (PAGln) was discovered and then shown in an …
265.1188) phenylacetylglutamine (PAGln) was discovered and then shown in an …
HMDB 4.0: the human metabolome database for 2018
Abstract The Human Metabolome Database or HMDB (www. hmdb. ca) is a web-enabled
metabolomic database containing comprehensive information about human metabolites …
metabolomic database containing comprehensive information about human metabolites …