Identification and prioritization of environmental organic pollutants: from an analytical and toxicological perspective

T Ruan, P Li, H Wang, T Li, G Jiang - Chemical Reviews, 2023 - ACS Publications
Exposure to environmental organic pollutants has triggered significant ecological impacts
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 …

Metabolite annotation from knowns to unknowns through knowledge-guided multi-layer metabolic networking

Z Zhou, M Luo, H Zhang, Y Yin, Y Cai, ZJ Zhu - Nature Communications, 2022 - nature.com
Liquid chromatography-mass spectrometry (LC-MS) based untargeted metabolomics allows
to measure both known and unknown metabolites in the metabolome. However, unknown …

Advanced analytical and informatic strategies for metabolite annotation in untargeted metabolomics

Y Cai, Z Zhou, ZJ Zhu - TrAC Trends in Analytical Chemistry, 2023 - Elsevier
Liquid chromatography–mass spectrometry (LC–MS)-based untargeted metabolomics is
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 …

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 …

BUDDY: molecular formula discovery via bottom-up MS/MS interrogation

S **ng, S Shen, B Xu, X Li, T Huan - Nature Methods, 2023 - nature.com
A substantial fraction of metabolic features remains undetermined in mass spectrometry
(MS)-based metabolomics, and molecular formula annotation is the starting point for …

Networks and graphs discovery in metabolomics data analysis and interpretation

A Amara, C Frainay, F Jourdan, T Naake… - Frontiers in Molecular …, 2022 - frontiersin.org
Both targeted and untargeted mass spectrometry-based metabolomics approaches are used
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 …

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 …