Evidence map›Paper›PMID 39953322›Full record

ArticleAnalytical and bioanalytical chemistry2025

Automated QA/QC reporting for non-targeted analysis: a demonstration of "INTERPRET NTA" with de facto water reuse data.

Jon R Sobus, Nickolas A Sayre-Smith, Alex Chao, Troy M Ferland, Jeffrey M Minucci, E Tyler Carr, Laura D Brunelle, Angela L Batt, Heather D Whitehead, Tommy Cathey and 4 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Analytical and bioanalytical chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.

0numbers the graph read from it
0cells of the map it votes in
5citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

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.

2 · The registry

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.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

5 citing papers in PubMed.

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4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

14 authors.

Jon R SobusUnited States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA. sobus.jon@epa.gov.ORCID http://orcid.org/0000-0003-0740-6604
Nickolas A Sayre-SmithUnited States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0001-9683-0495
Alex ChaoUnited States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0002-7914-3623
Troy M FerlandUnited States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0003-0558-5311
Jeffrey M MinucciUnited States Environmental Protection Agency, Office of Research and Development, Center for Public Health and Environmental Assessment, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0001-5571-2599
E Tyler CarrUnited States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0009-0004-1352-0336
Laura D BrunelleOak Ridge Institute for Science and Education (ORISE) Participant, Oak Ridge, TN, 37831, USA.ORCID http://orcid.org/0000-0002-7336-9883
Angela L BattUnited States Environmental Protection Agency, Office of Research and Development, Center for Environmental Solutions and Emergency Response, 26 W Martin Luther King Dr, Cincinnati, OH, 45268, USA.ORCID http://orcid.org/0000-0002-7008-249X
Heather D WhiteheadUnited States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0003-1817-604X
Tommy CatheyGeneral Dynamics Information Technology, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0002-1293-1983
Matthew BoyceUnited States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0002-3794-1678
Elin M UlrichUnited States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0002-5143-9449
James P McCordUnited States Environmental Protection Agency, Office of Research and Development, Center for Environmental Measurement and Modelling, 109 T.W. Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0002-1780-4916
Antony J WilliamsUnited States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr, Research Triangle Park, NC, 27711, USA.ORCID http://orcid.org/0000-0002-2668-4821

Funding

Intramural EPA EPA999999
6 · The paper itself

Abstract

The US Environmental Protection Agency (EPA) uses non-targeted analysis (NTA) to characterize potential risks associated with environmental pollutants and anthropogenic materials. NTA is used throughout EPA's Office of Research and Development (ORD) to support the needs of states, tribes, EPA regions, EPA program offices, and other outside partners. NTA methods are complex and conducted via myriad instrumental platforms and software products. Comprehensive standards do not yet exist to guide NTA quality assurance/quality control (QA/QC) procedures. Furthermore, no single software tool meets EPA's needs for QA/QC review and documentation. Considering these factors, ORD developed "INTERPRET NTA" (Interface for Processing, Reviewing, and Translating NTA data) to support liquid chromatography (LC) high-resolution mass spectrometry (HRMS) NTA experiments. For purposes of NTA QA/QC, INTERPRET NTA (1) calculates data quality statistics related to accuracy, precision, and reproducibility; (2) produces interactive visualizations to facilitate quality threshold optimization; and (3) outputs comprehensive documentation for inclusion in official reports and research publications. INTERPRET NTA has additional functionality to facilitate rapid chemical identification and risk-based prioritization. The current article describes only the QA/QC elements of INTERPRET NTA's MS

Indexed as

AutomationDocumentationGuidanceHigh-resolution mass spectrometryPerformanceSoftware

Identifiers

PMID39953322
PMCPMC13215121

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

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.