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 …

Machine learning applications for mass spectrometry-based metabolomics

UW Liebal, ANT Phan, M Sudhakar, K Raman… - Metabolites, 2020 - mdpi.com
The metabolome of an organism depends on environmental factors and intracellular
regulation and provides information about the physiological conditions. Metabolomics helps …

[HTML][HTML] Non-targeted metabolomics and associations with per-and polyfluoroalkyl substances (PFAS) exposure in humans: A scoping review

P Guo, T Furnary, V Vasiliou, Q Yan, K Nyhan… - Environment …, 2022 - Elsevier
Objective To summarize the application of non-targeted metabolomics in epidemiological
studies that assessed metabolite and metabolic pathway alterations associated with per-and …

Spatial metabolomics and imaging mass spectrometry in the age of artificial intelligence

T Alexandrov - Annual review of biomedical data science, 2020 - annualreviews.org
Spatial metabolomics is an emerging field of omics research that has enabled localizing
metabolites, lipids, and drugs in tissue sections, a feat considered impossible just two …

Accelerating metabolite identification in natural product research: toward an ideal combination of liquid chromatography–high-resolution tandem mass spectrometry …

JL Wolfender, JM Nuzillard, JJJ Van Der Hooft… - Analytical …, 2018 - ACS Publications
Natural product research aims to characterize specialized metabolites from various living
organisms and assess their biological properties from either a chemical ecology or drug …

Analytical opportunities and challenges for data handling with chemometrics strategies from LC-MS based food metabolomics

Z Qin, J Wang, D Wang, H Xiao, X Lv, H Chen… - Trends in Food Science & …, 2024 - Elsevier
Background Liquid chromatography-mass spectrometry-based metabolomics allows us to
measure thousands of small metabolites from food matrixes, focused on understanding in …

[HTML][HTML] Metabolite discovery: Biochemistry's scientific driver

M Giera, O Yanes, G Siuzdak - Cell metabolism, 2022 - cell.com
Metabolite identification represents a major challenge, and opportunity, for biochemistry.
The collective characterization and quantification of metabolites in living organisms, with its …

Predicting ion mobility collision cross-sections using a deep neural network: DeepCCS

PL Plante, É Francovic-Fontaine, JC May… - Analytical …, 2019 - ACS Publications
Untargeted metabolomic measurements using mass spectrometry are a powerful tool for
uncovering new small molecules with environmental and biological importance. The small …

[HTML][HTML] Deep metabolome: Applications of deep learning in metabolomics

Y Pomyen, K Wanichthanarak, P Poungsombat… - Computational and …, 2020 - Elsevier
In the past few years, deep learning has been successfully applied to various omics data.
However, the applications of deep learning in metabolomics are still relatively low compared …

Chemprop: a machine learning package for chemical property prediction

E Heid, KP Greenman, Y Chung, SC Li… - Journal of Chemical …, 2023 - ACS Publications
Deep learning has become a powerful and frequently employed tool for the prediction of
molecular properties, thus creating a need for open-source and versatile software solutions …