News

Non-targeted analysis related posts, journal news, events, etc.

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

Christine Fisher O’Donnell: Recipient of the 2025 Katherine T. Peter BP4NTA Outstanding Service Award

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The 2025 Katherine T. Peter BP4NTA Outstanding Service Award was bestowed on Christine Fisher O’Donnell in February. Christine received a trophy, fleece jacket, and waived annual membership fees for one year. The award recognizes an individual for their outstanding contributions and service to BP4NTA in support of the BP4NTA mission. An awards committee of three individuals considered the impact of all nominees’ service on the quality of BP4NTA operations and/or projects (75%), and the quantity of service contributions to BP4NTA, including the time spent on service to BP4NTA (25%). Nominations for Christine highlighted her efforts while serving as chair to grow BP4NTA membership, and active participation; co-leading BP4NTA manuscripts and presenting/co-authoring BP4NTA work products at eight conferences; establishing charter and other organizational documents and procedures; and Christine is continuing her active role as a member by serving as the mQACC liaison from BP4NTA; and participating in the study planning tool subgroup. After being informed of her selection, Christine said “I want to express my sincere gratitude at being selected for this award. It was definitely not expected as I know so many other people that have contributed so much to BP4NTA and are truly deserving of this award. This especially means a lot to me given the connection to Kathy. I admire and respect her so much as a brilliant scientist and friend. I am truly honored.” Thank you for your outstanding service to BP4NTA!

April Meeting: Dr. Jaanus Liigand

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Dr. Jaanus Liigand, co-founder and CEO of Quantem Analytics, will give a talk titled “Make your MS Analysis Quantitative Without Analytical Standards” and discuss with the membership their challenges, needs, and expectations for quantitative non-targeted analysis.

This meeting will occur on Tuesday, April 15th, from 12 pm – 1 pm EST.

Abstract: Quantification in non-targeted analysis remains a significant challenge due to the absence of analytical standards. Conventional approaches—such as the use of structural analogues or surrogate standards—often lead to high uncertainty. This seminar introduces Quantem, a machine learning-based solution that predicts ionization efficiency directly from molecular structure and analysis conditions. The method enables more reliable semi-quantification in suspect and non-targeted screening workflows, supporting better decision-making such as toxicity assessment or prioritizing which samples or compounds should undergo targeted analysis.
Comparative insights with traditional methods will be provided to highlight improvements in accuracy and applicability. Real-life case studies will demonstrate how predictive models can be effectively integrated into non-targeted analytical workflows.

Click here for the recording: 2024.04.15_meetingrecording.mp4

Our next meeting is scheduled for May 20th, featuring Carsten Baessmann from Bruker Mass Spectrometry as our guest speaker.

Kathy Peter’s SETAC Memorial Session

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Dr. Katherine Peter is widely recognized as a brilliant and compassionate scientist who contributed throughout her career to the advancement of varied environmental topics, spanning from the development of novel materials for the removal of contaminants in water to the discovery of roadway and tire rubber-derived chemicals that trigger mortality in salmon species. Through all her work, it is evident that she was passionate about protecting ecosystems and public health. She continuously pushed the boundaries of science and encouraged her colleagues to do the same. She was a community builder who rose far beyond the call of her positions as evidenced by her significant contributions to organizations such as the Best Practices for Non-Targeted Analysis (BP4NTA) working group, SETAC, and ES&T’s Early Career Editorial Advisory Board and numerous awards including the prestigious James J. Morgan ES&T Early Career Award (2021) and the BP4NTA Outstanding Service Award (2023), which has since been named for her.  Given the long-lasting impact of Dr. Peter’s research, this session will feature presentations describing recent advancements in the areas of environmental chemistry to which she significantly contributed. This will include the development of novel non-targeted high-resolution mass spectrometry methods and tools to identify, quantify, and trace the sources of unknown contaminants in the environment, as well as fabrication and testing of novel materials for the removal of contaminants. Presenters should specifically highlight the advancements that have been built upon her work and their broader impact in the scientific community. The Pacific North West was a special place in Dr. Peter’s professional and personal life, so it is fitting to honor her during SETAC NA held in Portland. This session provides friends and colleagues the opportunity to celebrate her scientific achievements together and to learn about the advancements in environmental chemistry and engineering that have been made possible by her contributions.

Abstract submission is open now through June 4 (no fee) or June 11 ($50 fee). You can submit your abstracts and learn more about SETAC NA 2025 here.

March Meeting: Ongoing Activites Update

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BP4NTA Leadership presented ongoing activities, including invitations to new subcommittees, updates for ongoing subcommittees, and further efforts toward BP4NTA’s goal of education and communication.

The list of topics to be discussed in this meeting includes:

  • The BP4NTA Study Planning Tool
  • The GC working group
  • The PFAS working group
  • The PFAS open-source tools review
  • Collaborations between BP4NTA and various metabolomics working groups
  • Educational material development (Brittany)
  • Kathy Peter memorial activities
  • BP4NTA website updates
  • BP4NTA finances
  • Events of interest

Click here to view the recording: 2025-03-18-meetingrecording.mp4

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.

Call for Abstracts – Internation Conference on Non-Target Screening 2025

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Non-target screening and its applications are the focus of an INTERNATIONAL CONFERENCE from October 13-16th, 2025, held in Erding, Germany and online. NTS users from all over the world and vendors from the field of instrumental analysis will present their latest results and applications in keynote lectures, lecture sessions, and poster sessions.

Apply for an Oral or Poster Presentation – until May 15th 2025 (late posters until August 31st 2025)
Templates for abstract submissions and further information are available at www.afin-ts.de/ICNTS25

Information regarding registration fees, early-bird registration, and accommodation is available, with early-bird fees open until June 15th.
For further details, please feel free to contact them via e-mail (education@afin-ts.de)

This conference will promote discussion on NTS main topics, such as:

  • NTS in Products of Daily Use
  • NTS in Health Care, Doping, and Forensics
  • NTS in Environmental Analysis
  • NTS in Food(omics)
  • NTS in Metabolomics
  • NTS in Process Monitoring
  • NTS in Commercial Solutions, Computational Mass Spectrometry
  • NTS with Quality Standards, Data Standardization, Harmonization and Reporting
ICNTS25-FlyerAbstractSubmission2502Download

February Meeting: Ben Place

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Ben Place, a Research Chemist within the Organic Chemical Metrology Group at the National Institute of Standards and Technology (NIST), will be giving a talk on “The NIST Per- and Polyfluoroalkyl Substances Interlaboratory Study – Exercise 1”. In addition to his work at NIST, Ben is one of the founding chairs of BP4NTA and the current leader of the BP4NTA Study Planning Tool working group.

This meeting will occur on Tuesday, February 18th, from 12 pm – 1 pm EST.

Abstract: As HRMS-based non-targeted analysis (NTA) techniques advance and become more routine, there is a significant need by the research community to understand the interlaboratory comparability of NTA methods and results. As part of a US Department of Defense-funded effort, researchers at NIST designed an interlaboratory study focused on the identification of per- and polyfluoroalkyl substances (PFAS) in three prepared extract samples. Thirty-four laboratories with experience performing NTA were shipped the samples with a standard reporting form; 27 of the participating laboratories submitted data by the deadline. The initial interpretation of the results show that laboratories reported a wide range of PFAS identities across all three samples and a range of identification confidence (using the Charbonnet et al. PFAS confidence of identification scale). The presentation will cover the design of the study goals and samples, the administration and process of the interlaboratory study, and the results of the study, along with some lessons learned and potential future studies.

Click here to view the recording: BP4NTA Monthly Meeting-20250218_180754-Meeting Recording.mp4

The topics/speakers of the next three meetings will be:

March 18: BP4NTA working group updates

April 15: Jaanus Liigand, Quantem Analytics

May 20: Carsten Baessmann, Bruker Mass Spectrometry

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.