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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 …
New software tools, databases, and resources in metabolomics: Updates from 2020
BB Misra - Metabolomics, 2021 - Springer
Background Precision medicine, space exploration, drug discovery to characterization of
dark chemical space of habitats and organisms, metabolomics takes a centre stage in …
dark chemical space of habitats and organisms, metabolomics takes a centre stage in …
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 …
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 …
Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships
F Huber, L Ridder, S Verhoeven… - PLoS computational …, 2021 - journals.plos.org
Spectral similarity is used as a proxy for structural similarity in many tandem mass
spectrometry (MS/MS) based metabolomics analyses such as library matching and …
spectrometry (MS/MS) based metabolomics analyses such as library matching and …
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 …
BUDDY: molecular formula discovery via bottom-up MS/MS interrogation
A substantial fraction of metabolic features remains undetermined in mass spectrometry
(MS)-based metabolomics, and molecular formula annotation is the starting point for …
(MS)-based metabolomics, and molecular formula annotation is the starting point for …
Networks and graphs discovery in metabolomics data analysis and interpretation
Both targeted and untargeted mass spectrometry-based metabolomics approaches are used
to understand the metabolic processes taking place in various organisms, from prokaryotes …
to understand the metabolic processes taking place in various organisms, from prokaryotes …
Machine learning–enhanced molecular network reveals global exposure to hundreds of unknown PFAS
X Wang, N Yu, Z Jiao, L Li, H Yu, S Wei - Science Advances, 2024 - science.org
Unknown forever chemicals like per-and polyfluoroalkyl substances (PFASs) are difficult to
identify. Current platforms designed for metabolites and natural products cannot capture the …
identify. Current platforms designed for metabolites and natural products cannot capture the …
Untargeted metabolomics by liquid chromatography‐mass spectrometry for food authentication: A review
P Zhong, X Wei, X Li, X Wei, S Wu… - … Reviews in Food …, 2022 - Wiley Online Library
Food fraud is currently a growing global concern with far‐reaching consequences. Food
authenticity attributes, including biological identity, geographical origin, agricultural …
authenticity attributes, including biological identity, geographical origin, agricultural …