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 …
[HTML][HTML] Natural products in drug discovery: advances and opportunities
AG Atanasov, SB Zotchev, VM Dirsch… - Nature reviews Drug …, 2021 - nature.com
Natural products and their structural analogues have historically made a major contribution
to pharmacotherapy, especially for cancer and infectious diseases. Nevertheless, natural …
to pharmacotherapy, especially for cancer and infectious diseases. Nevertheless, natural …
High-confidence structural annotation of metabolites absent from spectral libraries
MA Hoffmann, LF Nothias, M Ludwig… - Nature …, 2022 - nature.com
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 …
Feature-based molecular networking in the GNPS analysis environment
Molecular networking has become a key method to visualize and annotate the chemical
space in non-targeted mass spectrometry data. We present feature-based molecular …
space in non-targeted mass spectrometry data. We present feature-based molecular …
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 …
Metabolite annotation from knowns to unknowns through knowledge-guided multi-layer metabolic networking
Liquid chromatography-mass spectrometry (LC-MS) based untargeted metabolomics allows
to measure both known and unknown metabolites in the metabolome. However, unknown …
to measure both known and unknown metabolites in the metabolome. However, unknown …
MolNetEnhancer: enhanced molecular networks by integrating metabolome mining and annotation tools
Metabolomics has started to embrace computational approaches for chemical interpretation
of large data sets. Yet, metabolite annotation remains a key challenge. Recently, molecular …
of large data sets. Yet, metabolite annotation remains a key challenge. Recently, molecular …
[HTML][HTML] Human gut bacterial metabolism drives Th17 activation and colitis
Bacterial activation of T helper 17 (Th17) cells exacerbates mouse models of autoimmunity,
but how human-associated bacteria impact Th17-driven disease remains elusive. We show …
but how human-associated bacteria impact Th17-driven disease remains elusive. We show …
Advances in decomposing complex metabolite mixtures using substructure-and network-based computational metabolomics approaches
Covering: up to the end of 2020 Recently introduced computational metabolome mining
tools have started to positively impact the chemical and biological interpretation of …
tools have started to positively impact the chemical and biological interpretation of …