Publications

New Publication – Community Needs and Proposed Solutions for a Broadly Applicable Standard/QC Mixture for High-Resolution Mass Spectrometry-Based Non-Targeted Analysis

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Check out this recent publication describing the results of a community survey to determine desired characteristics/uses for a non-targeted standard mixture! Many BP4NTA members (among others) contributed to this survey. The authors thank all respondents for providing valuable feedback!

Abstract: Non-targeted analysis (NTA) using high-resolution mass spectrometry (HRMS) is a global chemical screening approach that generates information-rich data which can be used to detect and identify unknown chemicals. NTA is a powerful approach which is increasingly being used for a variety of sample types, research fields, and goals. However, there are challenges associated with accurate assessments of data quality and method performance, comparability across laboratories/instruments/methods, and communication of results/confidence. A standard mixture containing a sufficient number and diversity of chemicals would help address these needs, but is not yet commercially available. Thus, we conducted a survey of 146 NTA researchers to examine desired requirements for the broad fields, studies, and goals where NTA can be applied. We also compare this feedback to previously published in-house standard mixtures, which, we argue, are models for a standard that can be adjusted to fit the NTA community’s needs and possibly commercialized. Reversed-phase liquid chromatography HRMS is one of the most common methods used for NTA; therefore, this survey is focused on characteristics necessary for these types of methods. We intend this information to communicate the need for an interdisciplinary NTA standard mixture, the importance of implementing standards, and to lower the barriers for chemical vendor standard mixture development and distribution.

Read more here: https://pubs.acs.org/doi/abs/10.1021/acs.analchem.4c05710

New Publications from BP4NTA members!

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ORD Scientists Publish Automated Quality Control Workflow for Non-Targeted Analysis (NTA)

The EPA’s Center for Computational Toxicology and Exposure’s (CCTE’s) team and additional EPA collaborators published a paper in Analytical and Bioanalytical Chemistry titled “Automated QA/QC reporting for non-targeted analysis: a demonstration of INTERPRET NTA with de facto water reuse data.” Comprehensive standards do not yet exist to guide NTA quality assurance/quality control (QA/QC) procedures. Furthermore, no single software tool meets the needs for QA/QC review and documentation. To address these needs ORD researchers created “INTERPRET NTA” (Interface for Processing, Reviewing, and Translating NTA data), and show utility on a case study of water reuse NTA data.

CCTE contributors: Jon Sobus, Nickolas Sayre-Smith (ORISE), Alex Chao, Troy Ferland (ORISE), Tyler Carr (ORISE), Heather Whitehead, Matthew Boyce (ORISE), Elin Ulrich, and Tony Williams
Additional contributors: CPHEA’s Jeff Minucci, CEMM’s James McCord; and CESER’s Laura Brunelle and Angela Batt

CCTE Scientists Contribute to Study of Quantitative NTA Estimates of PFAS

CCTE’s Shirley Pu (ORISE), Nickolas Sayre-Smith (ORISE), and Jon Sobus contributed to a study in Analytical and Bioanalytical Chemistry titled “Examining environmental matrix effects on quantitative non-targeted analysis estimates of per- and polyfluoroalkyl substances.” While NTA outputs are often qualitative, concentration estimation is now possible using quantitative non-targeted analysis (qNTA) approaches. This study used a set of 19 PFAS to examine the impacts of drinking water and waste-activated sludge matrices on qNTA performance. Results suggest that reliable qNTA studies must use carefully produced matrix-matched calibration data.

New Publication – Filling the Gaps in PFAS Detection: Integrating GC-MS Non-Targeted Analysis for Comprehensive Environmental Monitoring and Exposure Assessment

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The newest publication from our BP4NTA members highlights the untapped potential of gas chromatography–mass spectrometry (GC-MS) in non-targeted analysis (NTA) of PFAS. While LC-MS has dominated PFAS studies, these findings show that GC-MS covers a complementary chemical space, crucial for identifying novel and volatile/semi-volatile PFAS that LC-MS may miss.

✅ Less than 10% of known PFAS chemistry is predicted to be amenable to typical LC-MS analysis.
✅ GC-NTA is essential for uncovering unknown PFAS in waste streams, incineration byproducts, air emissions, and consumer products.
✅ Collaboration is needed to overcome challenges and advance GC-NTA in environmental research.

We call on researchers, grantors, and stakeholders to recognize and invest in GC-NTA as a critical tool for fully understanding PFAS contamination. Let’s push the boundaries of PFAS research together!

Read more here: https://pubs.acs.org/doi/10.1021/acs.estlett.4c00930

New Publication – Communicating with Stakeholders to Identify High-Impact Research Directions for Non-Targeted Analysis

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Non-targeted analysis (NTA) using high-resolution mass spectrometry without defined chemical targets has the potential to expand and improve chemical monitoring in many fields. Despite rapid advancements within the research community, NTA methods and data remain underutilized by many potential beneficiaries. To better understand barriers toward widespread adoption, the Best Practices for Non-Targeted Analysis (BP4NTA) working group conducted focus group meetings and follow-up surveys with scientists (n = 61) from various sectors (e.g., drinking water utilities, epidemiologists, n = 9) where NTA is expected to provide future value. Meeting participants included producers and end-users of NTA data with a wide range of familiarity with NTA methods and outputs. Discussions focused on identifying specific barriers that limit adoption and on setting NTA product development priorities. Stated priorities fell into four major categories: 1) education and training materials; 2) QA/QC frameworks and study design guidance; 3) accessible compound databases and libraries; and 4) NTA data linkages with chemical fate and toxicity information. Based on participant feedback, this manuscript proposes research directions, such as standardization of training materials, that BP4NTA and other institutions can pursue to expand NTA use in various application scenarios and decision contexts.

Click here to access the paper: Communicating with Stakeholders to Identify High-Impact Research Directions for Non-Targeted Analysis.

Call For Papers: Non-Targeted Analysis of the Environment

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This joint Special Issue from Environmental Science & Technology (ES&T) and Environmental Science & Technology Letters (ES&T Letters) is seeking new developments and applications of cutting-edge techniques and data science tools in non-targeted high-resolution mass spectrometry to enable NTA of environmental media, wildlife exposomes, and of the built environment to support human exposome studies. Approaches and applications can range from comprehensive molecular characterization (e.g. formula or structure prediction), to suspect screening of prioritized contaminants, to data acquisition strategies that support unbiased screening and discovery of novel contaminants. Papers that apply or develop open-science tools and resources are particularly encouraged. Submit your manuscript by November 28, 2024.

Topics include, but are not limited to:

  • Advancement of mass spectrometric methods including new sample preparation methods and data processing and prioritization strategies for non-targeted analysis
  • Suspect and non-targeted screening of chemical contaminants across diverse environmental media
  • Non-targeted analysis of the built environment to support human exposome and health studies
  • Identification and characterization of unknown chemicals with non-targeted analysis
  • Advancement of open-science tools and resources for non-targeted analysis

For more information, please check out the announcement at https://axial.acs.org/earth-space-and-environmental-chemistry/call-for-papers-non-targeted-analysis-of-the-environment.

New Publication – Online and Offline Prioritization of Chemicals of Interest in Suspect Screening and Non-targeted Screening with High-Resolution Mass Spectrometry

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Recent breakthroughs in High-Resolution Mass Spectrometry (HRMS) have revolutionized chemical analysis, allowing for the detection of thousands of compounds in a single sample without the need for traditional reference standards. Now, a groundbreaking Perspective in Analytical Chemistry explores how computational methods coupled with HRMS are shaping the future of chemical prioritization for ecological and human health.

🔬 Discover the latest strategies for prioritizing chemicals based on their physicochemical properties, structure, exposure, and toxicity, as well as regulatory status.

💡 Dive into innovative “online” and “offline” prioritization techniques that streamline the identification and quantification process, ensuring high-quality research and effective communication of results.

📈 Learn how these cutting-edge methods have already been successfully implemented in the field, uncovering chemicals of elevated risk to both human and ecological environments.

Click here to access the paper: Online and Offline Prioritization of Chemicals of Interest in Suspect Screening and Non-targeted Screening with High-Resolution Mass Spectrometry

New Publication – Establishing performance metrics for quantitative non-targeted analysis: a demonstration using per- and polyfluoroalkyl substances

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The recently published article in Analytical and Bioanalytical Chemistry entitled: Establishing performance metrics for quantitative non-targeted analysis: a demonstration using per- and polyfluoroalkyl substances presents a framework for evaluating the performance of quantitative non-targeted analysis (qNTA) methods with respect to accuracy, uncertainty, and reliability. New performance metrics are introduced and examined across five quantitative approaches applied to measurements of 29 per- and polyfluoroalkyl substances (PFAS). The purpose of this article is to initiate necessary discussions on the standardization of qNTA performance assessment methods and metrics and to carefully examine sources of error and bias in qNTA studies of chemical stressors.

New Publication – PFAS ghosts: how to identify, evaluate, and exorcise new and existing analytical interference

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The recently published article in Analytical and Bioanalytical Chemistry titled: PFAS ghosts: how to identify, evaluate, and exorcise new and existing analytical interference was a BP4NTA collaborative effort and included EPA, FDA, State laboratories, Industry, and academic researchers. The article aims to address analytical interferences in PFAS studies that use liquid chromatography-mass spectrometry (LC–MS). These interferences can arise when the matrix under study (e.g. surface water, tissue, soil) contains additional compounds that mimic PFAS signals in the instrumentation, leading to false positives. The main goals of this study were to (1) establish a public database for all currently known analytical interferences, (2) allow for the expansion of the database by the scientific community, and (3) to establish guidelines on how to interrogate new data for potential suspected interferents. By sharing this information, this research aims to help reduce troubleshooting time and costs for the research community as well as improve PFAS reporting accuracy in the scientific literature.

NORMAN guidance paper on non-target screening

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NORMAN, a peer organization of BP4NTA with many colleagues from Europe, has recently published a guidance document on suspect and non-target screening in environmental monitoring. The article is open access and available here. BP4NTA content is cited in several places – notably for reporting recomendations!

Congrats to our NORMAN friends on their substantial publication! It looks like an excellent resource for folks interested in NTA.