Occurrence and distribution of steroid hormones (estrogen) and other contaminants of emerging concern in a south indian water body

Chemosphere, Journal Year: 2024, Volume and Issue: 351, P. 141124 - 141124

Published: Jan. 9, 2024

Language: Английский

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Suspect screening analysis by tandem mass spectra from metabolomics to exposomics

TrAC Trends in Analytical Chemistry, Journal Year: 2024, Volume and Issue: 175, P. 117699 - 117699

Published: April 7, 2024

Language: Английский

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Exploring the Chemical Space of the Exposome: How Far Have We Gone?

JACS Au, Journal Year: 2024, Volume and Issue: 4(7), P. 2412 - 2425

Published: June 20, 2024

Around two-thirds of chronic human disease can not be explained by genetics alone. The Lancet Commission on Pollution and Health estimates that 16% global premature deaths are linked to pollution. Additionally, it is now thought humankind has surpassed the safe planetary operating space for introducing human-made chemicals into Earth System. Direct indirect exposure a myriad chemicals, known unknown, poses significant threat biodiversity health, from vaccine efficacy rise antimicrobial resistance as well autoimmune diseases mental health disorders. exposome chemical remains largely uncharted due sheer number possible structures, estimated at over 10

Language: Английский

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Critical review on in silico methods for structural annotation of chemicals detected with LC/HRMS non-targeted screening

Analytical and Bioanalytical Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 14, 2024

Abstract Non-targeted screening with liquid chromatography coupled to high-resolution mass spectrometry (LC/HRMS) is increasingly leveraging in silico methods, including machine learning, obtain candidate structures for structural annotation of LC/HRMS features and their further prioritization. Candidate are commonly retrieved based on the tandem spectral information either from or databases; however, vast majority detected remain unannotated, constituting what we refer as a part unknown chemical space. Recently, exploration this space has become accessible through generative models. Furthermore, evaluation benefits complementary empirical analytical such retention time, collision cross section values, ionization type. In critical review, provide an overview current approaches retrieving prioritizing structures. These come own set advantages limitations, showcase example ten known features. We emphasize that these limitations stem both experimental computational considerations. Finally, highlight three key considerations future development silico methods. Graphical

Language: Английский

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Developing Chemical Signatures for Categories of Household Consumer Products Using Suspect Screening Analysis

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

Published: Jan. 7, 2025

Consumer products are a major source of chemicals that may pose health risk. It is important to understand what in these evaluate risk and assess new for uncommon ingredients. Suspect screening analysis (SSA) using two-dimensional gas chromatography-high-resolution-time-of-flight/mass spectrometry (GCxGC-HR-TOF/MS) was applied 92 consumer from 5 categories. 485 probable chemical structures were tentatively identified the NIST 2017 spectral library across all (109 confirmed). Chemicals characterized by functional use structural class. Fabric upholsteries contained most (239) identifiable GCxGC-HR-TOF/MS silicone kitchen tools least (64). Use duplicate samples repeat purchases allowed within-product category similarity assessment, which showed highest variability baby soap lowest cotton clothing. Chemical ingredient signatures (including reported sample abundance ranges) each product type obtained identifying occurring ≥80% samples. These provide baseline set ingredients (that is, representative mixtures) common types. The will help evaluating existing products. Separating constituent into typical atypical might inform exposure vitro bioactivity screening, ultimately related such

Language: Английский

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Target Determination of Volatile Fluoroalkyl Pollutants and Non-Target Screening for Environmental Monitoring

Published: Jan. 1, 2025

Language: Английский

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Investigation of common and unreported parabens alongside other plastic-related contaminants in human milk using non-targeted strategies

Chemosphere, Journal Year: 2025, Volume and Issue: 373, P. 144154 - 144154

Published: Feb. 6, 2025

Language: Английский

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Exposome Burden Scores to Summarize Environmental Chemical Mixtures: Creating a Fair and Common Scale for Cross-study Harmonization, Report-back and Precision Environmental Health

Current Environmental Health Reports, Journal Year: 2025, Volume and Issue: 12(1)

Published: Feb. 18, 2025

Language: Английский

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Prioritization Strategies in Non-Target Screening of Environmental Samples by Chromatography – High-Resolution Mass Spectrometry: A Tutorial

Published: Jan. 1, 2025

Language: Английский

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Enhancing water security through automation: case studies and technical advancements in water quality management

Elsevier eBooks, Journal Year: 2025, Volume and Issue: unknown, P. 337 - 362

Published: Jan. 1, 2025

Language: Английский

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