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

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Tác giả: Angela L Batt, Matthew Boyce, Laura D Brunelle, E Tyler Carr, Tommy Cathey, Alex Chao, Troy M Ferland, James P McCord, Jeffrey M Minucci, Nickolas A Sayre-Smith, Jon R Sobus, Elin M Ulrich, Heather D Whitehead, Antony J Williams

Ngôn ngữ: eng

Ký hiệu phân loại: 001.44 Support of and incentives for research

Thông tin xuất bản: Germany : Analytical and bioanalytical chemistry , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 717286

 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
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