ReviewAnalytical and bioanalytical chemistry2023
Critical review on data processing algorithms in non-target screening: challenges and opportunities to improve result comparability.
Review in Analytical and bioanalytical chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
10 citing papers in PubMed.
- Advancing liquid scintillation spectra deconvolution for radiological characterization: comparative techniques for multi-isotope activity assessment.Analytical and bioanalytical chemistry · 2026Article
- Foundation Models for Liquid Chromatography-High-Resolution Mass Spectrometry: A New Era beyond Labeled Datasets.Analytical chemistry · 2026Article
- Towards "greener" strategies in quality control: rapid volatilomics of cocoa based on HS-GC-IMS and machine learning.Analytical and bioanalytical chemistry · 2026Article
- Identification of Emerging Organic Pollutants in Aquatic Environments Under the Omics-Based Framework: A Review.Molecules (Basel, Switzerland) · 2026Review
- 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
- Exploring non-target screening variability in unsupervised multivariate time trend analysis of LC-HRMS data.Analytical and bioanalytical chemistry · 2026Article
- Critical review on in silico methods for structural annotation of chemicals detected with LC/HRMS non-targeted screening.Analytical and bioanalytical chemistry · 2025Review
- Quantification Approaches in Non-Target LC/ESI/HRMS Analysis: An Interlaboratory Comparison.Analytical chemistry · 2024Article
- High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage.Environmental science & technology · 2024Review
- Non-target screening in water analysis: recent trends of data evaluation, quality assurance, and their future perspectives.Analytical and bioanalytical chemistry · 2024Review
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Non-target screening (NTS) is a powerful environmental and analytical chemistry approach for detecting and identifying unknown compounds in complex samples. High-resolution mass spectrometry has enhanced NTS capabilities but created challenges in data analysis, including data preprocessing, peak detection, and feature extraction. This review provides an in-depth understanding of NTS data processing methods, focusing on centroiding, extracted ion chromatogram (XIC) building, chromatographic peak characterization, alignment, componentization, and prioritization of features. We discuss the strengths and weaknesses of various algorithms, the influence of user input parameters on the results, and the need for automated parameter optimization. We address uncertainty and data quality issues, emphasizing the importance of incorporating confidence intervals and raw data quality assessment in data processing workflows. Furthermore, we highlight the need for cross-study comparability and propose potential solutions, such as utilizing standardized statistics and open-access data exchange platforms. In conclusion, we offer future perspectives and recommendations for developers and users of NTS data processing algorithms and workflows. By addressing these challenges and capitalizing on the opportunities presented, the NTS community can advance the field, improve the reliability of results, and enhance data comparability across different studies.
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Registered trials
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.