PubChemLite Plus Collision Cross Section (CCS) Values for Enhanced Interpretation of Nontarget Environmental Data

Environmental Science & Technology Letters, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 24, 2025

Finding relevant chemicals in the vast (known) chemical space is a major challenge for environmental and exposomics studies leveraging nontarget high resolution mass spectrometry (NT-HRMS) methods. Chemical databases now contain hundreds of millions chemicals, yet many are not relevant. This article details an extensive collaborative, open science effort to provide dynamic collection environmental, metabolomics, research, along with supporting information about their relevance assist researchers interpretation candidate hits. The PubChemLite Exposomics compiled from ten annotation categories within PubChem, enhanced patent, literature counts, predicted partition coefficient (logP) values, as well collision cross section (CCS) values using CCSbase. Monthly versions archived on Zenodo under CC-BY license, reproducible new interface has been developed, including historical trends patent data, browse collection. how can support studies, describes efforts increase availability experimental CCS explores known limitations potential future developments. data code behind these openly available. be browsed at https://pubchemlite.lcsb.uni.lu.

Language: Английский

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Communicating with Stakeholders to Identify High-Impact Research Directions for Non-Targeted Analysis

Analytical Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 30, 2025

Non-targeted analysis (NTA) using high-resolution mass spectrometry without defined chemical targets has the potential to expand and improve monitoring in many fields. Despite rapid advancements within research community, NTA methods data remain underutilized by beneficiaries. To better understand barriers toward widespread adoption, Best Practices for Non-Targeted Analysis (BP4NTA) working group conducted focus meetings follow-up surveys with scientists (n = 61) from various sectors (e.g., drinking water utilities, epidemiologists, n 9) where is expected provide future value. Meeting participants included producers end-users of a wide range familiarity outputs. Discussions focused on identifying specific that limit adoption setting product development priorities. Stated priorities fell into four major categories: 1) education training materials; 2) QA/QC frameworks study design guidance; 3) accessible compound databases libraries; 4) linkages fate toxicity information. Based participant feedback, this manuscript proposes directions, such as standardization materials, BP4NTA other institutions can pursue use application scenarios decision contexts.

Language: Английский

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Can Small Molecules Provide Clues on Disease Progression in Cerebrospinal Fluid from Mild Cognitive Impairment and Alzheimer’s Disease Patients?

Environmental Science & Technology, Journal Year: 2024, Volume and Issue: unknown

Published: Feb. 19, 2024

Alzheimer's disease (AD) is a complex and multifactorial neurodegenerative disease, which currently diagnosed via clinical symptoms nonspecific biomarkers (such as Aβ

Language: Английский

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Novel Method for Simultaneously Untargeted Metabolome and Targeted Exposome Analysis in One Injection

Analytical Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 12, 2025

Serum endogenous metabolites and coexisting exogenous compounds are closely related to human health. Metabolomics often uses high-resolution mass spectrometry (HRMS), but current exposomics studies typically rely on triple quadrupole tandem due lower concentrations in the body. As a result, metabolome-exposome-wide association (mEWAS) require combination of untargeted metabolomics several targeted methods measure more exposures, leading increased time sample consumption. In this study, novel method was proposed by leveraging advantages recently introduced Zeno MRMHR technology; it allows for simultaneous acquisition metabolome HRMS exposome multiple reaction monitoring (MRM) modes one injection. The signal responses MRM were comparable those HRMS. This rigorously validated, all standards had relative standard deviations (RSDs) below 20% intraday interday repeatability. Over 90% metabolic features exhibited RSDs these assessments. also broad quantification range, with limits (LLOQ) from 0.1 25 ng/mL higher (HLOQ) 2.5 1000 ng/mL. approach demonstratively applied type 2 diabetes mellitus cohort identify serum risk factors study metabolome-exposome association. To our knowledge, is first implementation unified analysis mode 210 injection, offering tool mEWAS research.

Language: Английский

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Design, synthesis and anti-Alzheimer's disease activity evaluation of C-3 arylated huperzine A derivatives

Fitoterapia, Journal Year: 2024, Volume and Issue: 177, P. 106141 - 106141

Published: July 23, 2024

Language: Английский

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Design, Synthesis and Anti-Alzheimer's Disease Activity Evaluation of C-3 Arylated Huperzine a Derivatives

Published: Jan. 1, 2024

Language: Английский

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Exploring Environmental Modifiers of LRRK2-Associated Parkinson’s Disease Penetrance through Exposomics and Metagenomics of Household Dust

Published: Sept. 2, 2024

Pathogenic variants in the Leucine-rich repeat kinase 2 (LRRK2) gene are a primary monogenic cause of Parkinson’s disease (PD). However, likelihood developing PD with inherited LRRK2 pathogenic differs (a phenomenon known as “reduced penetrance”), factors including age and geographic region, highlighting potential role for lifestyle environmental onset. To investigate this, household dust samples from four different groups individuals were analyzed using metabolomics/exposomics metagenomics approaches: PD+/LRRK2+ (PD patients variants; n=11), PD-/LRRK2+ (individuals but without diagnosis; n=8), iPD unknown cause; matched, healthy control group (n=11). The was complemented metabolomics lipidomics matched serum samples, where available. A total 1,003 chemicals 163 metagenomic operational taxonomic units (mOTUs) identified which ninety ten mOTUs statistically significant. Reduced levels 2-benzothiazolesulfonic acid (BThSO3) found compared to PD+/LRRK2+. negative significant association observed between BThSO3 Pseudomonas spp. (detected via metagenomics), degrading benzothiazoles. Among tentatively dust, two hazardous chemical replacements: Bisphenol S (BPS), perfluorobutane sulfonic (PFBuS). Furthermore, various lipids altered lysophosphatidylethanolamines (LPEs), lysophosphatidylcholines (LPCs), some higher group. cellular study on isogenic neurons generated patient demonstrated that BPS negatively impacts mitochondrial function, is implicated pathogenesis. This pilot demonstrates how non-target analysis indoor can prioritize relevant may be modifiers penetrance.

Language: Английский

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Exploring environmental modifiers of LRRK2-associated Parkinson’s disease penetrance: An exposomics and metagenomics pilot study on household dust

Environment International, Journal Year: 2024, Volume and Issue: 194, P. 109151 - 109151

Published: Nov. 16, 2024

Language: Английский

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Covalent organic framework-based solid phase microextraction coupled with electrospray ionization mass spectrometry for the quantitative assessment of abnormal bile acids by triclosan exposure in mice

Talanta, Journal Year: 2024, Volume and Issue: 285, P. 127398 - 127398

Published: Dec. 16, 2024

Language: Английский

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