ArticleAnalytical chemistry2023
Bypassing the Identification: MS2Quant for Concentration Estimations of Chemicals Detected with Nontarget LC-HRMS from MS
Article in Analytical chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Integrating Suspect and Nontargeted Screening for Food Safety Testing: A Case Study of Bee Pollen Supplements.Analytical chemistry · 2026Article
- Comparison of approaches for quantifying extractables in a variety of polymeric medical device materials with LC-MS/MS.Analytical and bioanalytical chemistry · 2026Article
- In-Depth Analysis of the Data from an Interlaboratory Study of Quantitative Non-Target Screening-How Do the Instrumental Methods Compare?Molecules (Basel, Switzerland) · 2026Article
- Ionization efficiency prediction of electrospray ionization mass spectrometry analytes based on molecular fingerprints and cumulative neutral losses.Journal of cheminformatics · 2025Article
- High-Throughput Effect-Directed Analysis of Androgenic Compounds in Hospital Wastewater: Identifying Effect Drivers through Non-Target Screening Supported by Toxicity Prediction.Environmental science & technology · 2025Article
- Active Learning Improves Ionization Efficiency Predictions and Quantification in Nontargeted LC/HRMS.Analytical chemistry · 2025Article
- Examining structure-based surrogate selection for quantitative non-targeted analysis.Analytical and bioanalytical chemistry · 2025Article
- Advancing the Spatiotemporal Dimension of Wildlife-Pollution Interactions.Environmental science & technology letters · 2025Review
- Machine Learning-based Classification for the Prioritization of Potentially Hazardous Chemicals with Structural Alerts in Nontarget Screening.Environmental science & technology · 2025Article
- Comprehensive Mass Spectrometry Workflows to Systematically Elucidate Transformation Processes of Organic Micropollutants: A Case Study on the Photodegradation of Four Pharmaceuticals.Environmental science & technology · 2025Article
- Toward Machine Learning Electrospray Ionization Sensitivity Prediction for Semiquantitative Lipidomics in Stem Cells.Journal of chemical information and modeling · 2025Article
- Progress, applications, and challenges in high-throughput effect-directed analysis for toxicity driver identification - is it time for HT-EDA?Analytical and bioanalytical chemistry · 2025Review
- A Semi-Quantitative Approach to Nontarget Compositional Analysis of Complex Samples.Analytical chemistry · 2024Article
- Quantification Approaches in Non-Target LC/ESI/HRMS Analysis: An Interlaboratory Comparison.Analytical chemistry · 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
- Estimating LoD-s Based on the Ionization Efficiency Values for the Reporting and Harmonization of Amenable Chemical Space in Nontargeted Screening LC/ESI/HRMS.Analytical chemistry · 2024Article
- How Wastewater Reflects Human Metabolism─Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent.Environmental science & technology · 2024Article
- Online and Offline Prioritization of Chemicals of Interest in Suspect Screening and Non-targeted Screening with High-Resolution Mass Spectrometry.Analytical chemistry · 2024Review
- Establishing performance metrics for quantitative non-targeted analysis: a demonstration using per- and polyfluoroalkyl substances.Analytical and bioanalytical chemistry · 2024Article
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Nontarget analysis by liquid chromatography-high-resolution mass spectrometry (LC-HRMS) is now widely used to detect pollutants in the environment. Shifting away from targeted methods has led to detection of previously unseen chemicals, and assessing the risk posed by these newly detected chemicals is an important challenge. Assessing exposure and toxicity of chemicals detected with nontarget HRMS is highly dependent on the knowledge of the structure of the chemical. However, the majority of features detected in nontarget screening remain unidentified and therefore the risk assessment with conventional tools is hampered. Here, we developed MS2Quant, a machine learning model that enables prediction of concentration from fragmentation (MS
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