ArticleEnvironmental science. Processes & impacts2023
Adding open spectral data to MassBank and PubChem using open source tools to support non-targeted exposomics of mixtures.
Article in Environmental science. Processes & impacts, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
18 citing papers in PubMed.
- An Open Infrastructure for Mass Spectrometry Data in R.Methods in molecular biology (Clifton, N.J.) · 2027Article
- Integrative Multi-omics and Machine Learning Reveal the Therapeutic Mechanisms of Juanyu-Xiaozhi Formula in Metabolic Dysfunction-associated Steatotic Liver Disease and Hepatic Fibrosis via the AP-1/PPARγ/SCD1 Axis.Journal of clinical and translational hepatology · 2026Article
- Multi-Platform Metabolomics for Fraud Detection in Spices and Botanical Food Supplements: From Fingerprint Acquisition to Decision-Grade Evidence.Molecules (Basel, Switzerland) · 2026Review
- ToxBase: A Multidimensional ToxCast Reference Database for High-Throughput Human Exposome Analysis.Environmental science & technology · 2026Article
- Librarian: An Open-Access Web Application for High-Resolution Mass Spectral Library Assembly.Metabolites · 2026Article
- Structure-centric searching enables global mapping of the public metabolome.Nature biotechnology · 2026Article
- Eco-Friendly Sample Preparation Trends for Exogenous Toxic Organic Compounds in Food: A Sustainable Perspective for LC-MS Analysis.Foods (Basel, Switzerland) · 2026Review
- MassBank: an open and FAIR mass spectral data resource.Nucleic acids research · 2026Article
- Article
- Metabolome informs about the chemical exposome and links to brain health.Environment international · 2025Review
- Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry.Environmental science & technology · 2025Article
- SingleFrag: a deep learning tool for MS/MS fragment and spectral prediction and metabolite annotation.Briefings in bioinformatics · 2025Article
- Shinyscreen: mass spectrometry data inspection and quality checking utility.Journal of cheminformatics · 2025Article
- Bridging Ethnobotanical Knowledge and Multi-Omics Approaches for Plant-Derived Natural Product Discovery.Metabolites · 2025Review
- MS-DIAL 5 multimodal mass spectrometry data mining unveils lipidome complexities.Nature communications · 2024Article
- Prioritization, Identification, and Quantification of Emerging Contaminants in Recycled Textiles Using Non-Targeted and Suspect Screening Workflows by LC-ESI-HRMS.Analytical chemistry · 2024Article
- Non-target screening in water analysis: recent trends of data evaluation, quality assurance, and their future perspectives.Analytical and bioanalytical chemistry · 2024Review
- Adding open spectral data to MassBank and PubChem using open source tools to support non-targeted exposomics of mixtures.Environmental science. Processes & impacts · 2023Article
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The term "exposome" is defined as a comprehensive study of life-course environmental exposures and the associated biological responses. Humans are exposed to many different chemicals, which can pose a major threat to the well-being of humanity. Targeted or non-targeted mass spectrometry techniques are widely used to identify and characterize various environmental stressors when linking exposures to human health. However, identification remains challenging due to the huge chemical space applicable to exposomics, combined with the lack of sufficient relevant entries in spectral libraries. Addressing these challenges requires cheminformatics tools and database resources to share curated open spectral data on chemicals to improve the identification of chemicals in exposomics studies. This article describes efforts to contribute spectra relevant for exposomics to the open mass spectral library MassBank (https://www.massbank.eu) using various open source software efforts, including the R packages RMassBank and Shinyscreen. The experimental spectra were obtained from ten mixtures containing toxicologically relevant chemicals from the US Environmental Protection Agency (EPA) Non-Targeted Analysis Collaborative Trial (ENTACT). Following processing and curation, 5582 spectra from 783 of the 1268 ENTACT compounds were added to MassBank, and through this to other open spectral libraries (
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.