ArticleJournal of cheminformatics2018
"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies.
Article in Journal of cheminformatics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 45 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
45 citing papers in PubMed.
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- Measuring the exposome: a practical guide for using wearable passive samplers to assess environmental influences.Exposome · 2026Article
- Reporting Chemical Data in the Environmental Sciences.ACS environmental Au · 2025Review
- Metabolome informs about the chemical exposome and links to brain health.Environment international · 2025Review
- Examining structure-based surrogate selection for quantitative non-targeted analysis.Analytical and bioanalytical chemistry · 2025Article
- Development and application of a non-targeted analysis method using GC-MS and LC-MS for identifying chemical contaminants in drinking water via point-of-use filters.Microchemical journal : devoted to the application of microtechniques in all branches of science · 2024Article
- Emerging contaminants: A One Health perspective.Innovation (Cambridge (Mass.)) · 2024Review
- Improving predictions of compound amenability for liquid chromatography-mass spectrometry to enhance non-targeted analysis.Analytical and bioanalytical chemistry · 2024Article
- Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling.Journal of cheminformatics · 2024Article
- Enhanced efficiency of MS/MS all-ion fragmentation for non-targeted analysis of trace contaminants in surface water using multivariate curve resolution and data fusion.Analytical and bioanalytical chemistry · 2024Article
- Structure Identification and Risk Assurance of Unknown Impurities in Pramipexole Oral Drug Formulation.Advances in pharmacological and pharmaceutical sciences · 2024Article
- Review
- Adding open spectral data to MassBank and PubChem using open source tools to support non-targeted exposomics of mixtures.Environmental science. Processes & impacts · 2023Article
- Cutting-edge computational chemical exposure research at the U.S. Environmental Protection Agency.Environment international · 2023Review
- Practical application guide for the discovery of novel PFAS in environmental samples using high resolution mass spectrometry.Journal of exposure science & environmental epidemiology · 2023Article
- Implementing a suspect screening method to assess occupational chemical exposures among US-based hairdressers serving an ethnically diverse clientele: a pilot study.Journal of exposure science & environmental epidemiology · 2023Article
- Integrative exposomic, transcriptomic, epigenomic analyses of human placental samples links understudied chemicals to preeclampsia.Environment international · 2022Article
- MSNovelist: de novo structure generation from mass spectra.Nature methods · 2022Article
- The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry.Environmental sciences Europe · 2022Article
- The Eco-Exposome Concept: Supporting an Integrated Assessment of Mixtures of Environmental Chemicals.Environmental toxicology and chemistry · 2022Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Chemical database searching has become a fixture in many non-targeted identification workflows based on high-resolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS does not always match the form stored in a database (e.g., the neutral form versus a salt; one component of a mixture rather than the mixture form used in a consumer product). Linking the form of a structure observed via HRMS to its related form(s) within a database will enable the return of all relevant variants of a structure, as well as the related metadata, in a single query. A Konstanz Information Miner (KNIME) workflow has been developed to produce structural representations observed using HRMS ("MS-Ready structures") and links them to those stored in a database. These MS-Ready structures, and associated mappings to the full chemical representations, are surfaced via the US EPA's Chemistry Dashboard ( https://comptox.epa.gov/dashboard/ ). This article describes the workflow for the generation and linking of ~ 700,000 MS-Ready structures (derived from ~ 760,000 original structures) as well as download, search and export capabilities to serve structure identification using HRMS. The importance of this form of structural representation for HRMS is demonstrated with several examples, including integration with the in silico fragmentation software application MetFrag. The structures, search, download and export functionality are all available through the CompTox Chemistry Dashboard, while the MetFrag implementation can be viewed at https://msbi.ipb-halle.de/MetFragBeta/ .
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Registered trials
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