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 …

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 …

HMDB 5.0: the human metabolome database for 2022

DS Wishart, AC Guo, E Oler, F Wang… - Nucleic acids …, 2022 - academic.oup.com
Abstract The Human Metabolome Database or HMDB (https://hmdb. ca) has been providing
comprehensive reference information about human metabolites and their associated …

Multi-omics analyses of the ulcerative colitis gut microbiome link Bacteroides vulgatus proteases with disease severity

RH Mills, PS Dulai, Y Vázquez-Baeza, C Sauceda… - Nature …, 2022 - nature.com
Ulcerative colitis (UC) is driven by disruptions in host–microbiota homoeostasis, but current
treatments exclusively target host inflammatory pathways. To understand how host …

CFM-ID 4.0: more accurate ESI-MS/MS spectral prediction and compound identification

F Wang, J Liigand, S Tian, D Arndt, R Greiner… - Analytical …, 2021 - ACS Publications
In the field of metabolomics, mass spectrometry (MS) is the method most commonly used for
identifying and annotating metabolites. As this typically involves matching a given MS …

The core metabolome and root exudation dynamics of three phylogenetically distinct plant species

S McLaughlin, K Zhalnina, S Kosina… - Nature …, 2023 - nature.com
Root exudates are plant-derived, exported metabolites likely shaping root-associated
microbiomes by acting as nutrients and signals. However, root exudation dynamics are …

The Natural Products Atlas 2.0: a database of microbially-derived natural products

JA van Santen, EF Poynton, D Iskakova… - Nucleic acids …, 2022 - academic.oup.com
Within the natural products field there is an increasing emphasis on the study of compounds
from microbial sources. This has been fuelled by interest in the central role that …

COCONUT online: collection of open natural products database

M Sorokina, P Merseburger, K Rajan, MA Yirik… - Journal of …, 2021 - Springer
Natural products (NPs) are small molecules produced by living organisms with potential
applications in pharmacology and other industries as many of them are bioactive. This …

Machine learning for chemical reactions

M Meuwly - Chemical Reviews, 2021 - ACS Publications
Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …

Toward a global understanding of chemical pollution: a first comprehensive analysis of national and regional chemical inventories

Z Wang, GW Walker, DCG Muir… - … science & technology, 2020 - ACS Publications
Chemicals, while bringing benefits to society, may be released during their lifecycles and
possibly cause harm to humans and ecosystems. Chemical pollution has been mentioned …