Release of AMOS: the Analytical Methods and Open Spectral database and web-based application

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BP4NTA member Antony Williams, alongside Gregory Janesch, Tyler Carr, and Saku Sivasupramaniam, are proud to announce that the Analytical Methods and Open Spectral Database application is now online and publicly available at https://hcd.rtpnc.epa.gov/amos/, and the manual is here: https://www.epa.gov/comptox-tools/amos-analytical-methods-and-open-spectral-database-help.

AMOS, the Analytical Methods and Open Spectra Database and Web Application, delivers access to >6500 analytical methods, >35,000 chemical fact sheets, and >900,000 spectra indexed to their associated chemical substances. The application uses cheminformatics approaches to allow for “methods read-across”, searching for similar structures to those of interest to identify useful methods as starting points.

For those interested in learning more, the AGRO branch of ACS is hosting a special training workshop with Dr. Antony Williams of the US EPA Center of Computational Toxicology and Exposure on June 12th at 1:00 p.m. EST. He will provide an overview of the AMOS application and a short introduction to the Cheminformatics Modules providing access to associated Hazard and Safety data.

You can find more information here: https://www.agrodiv.org/news/special-event-training-workshop-for-new-amos-database/

Example of an AMOS search using 6PPD-Quinone

BP4NTA Meet-up at the ASMS Conference

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Are you interested in non-target analysis and attending ASMS 2025 in Baltimore? Make sure not to miss the BP4NTA Social Gathering!

Sonja Klee, BP4NTA Secretary, is organizing a BP4NTA meet-up at the upcoming ASMS conference. If you are interested in attending, please reach out to her on LinkedIn and fill out the scheduling poll here: https://doodle.com/group-poll/participate/erV6EP2e

If possible, please complete the poll by the end of the day on May 22. We are looking forward to meeting you in Baltimore!

May Meeting: Carsten Baessmann

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Carsten Baessmann, the Director of Applications Development at Bruker Applied Mass Spectrometry, will be giving a talk on “Monitoring emerging contaminants like PFAS beyond regulatory requirements using trapped-ion-mobility QTOF MS in combination with newly developed non-targeted workflows.”

This meeting will occur on Tuesday, May 20th, from 12 pm – 1 pm EST.

Abstract: Environmental pollution remains a critical global challenge as the ecosystems are continuously exposed to a diverse and dynamically changing mixture of anthropogenic chemicals, including emerging contaminants (ECs), PFAS and Dioxins. Their vast number, including metabolites and transformation products, combined with the lack of mass spectral libraries and analytical standards, hinders their identification. Moreover, ECs and PFAS are often present at low concentrations in the environmental compartments and the occurrence of matrix interferences complicates their identification. Therefore, it is essential to employ comprehensive analytical techniques and workflows capable of identifying the “chemical fingerprint”. High Resolution Mass Spectrometry (HRMS)-based workflows are powerful tools for the simultaneous detection of emerging pollutants, covering a wide range of substances with diverse applications and physicochemical properties, including their metabolites and transformation products. Additionally, Ion Mobility Spectrometry provides an additional dimension of separation, enhancing the identification of chemicals in complex matrices. The objective of our studies was to evaluate the capabilities of Trapped Ion Mobility Spectrometry (TIMS) in the established targeted and untargeted LC-HRMS workflows in combination with smart software tools for the in-depth monitoring of emerging contaminants, Dioxins and PFAS in complex environmental and food matrices.

Our next webinar will be on June 17th (corrected date) and will feature updates from BP4NTA working groups. Webinars will continue to be held on the third Tuesday of each month at 12 pm US Eastern time for the remainder of 2025 (July 15, August 19, September 16, October 15, November 19, and December 16). We are still recruiting speakers, so please reach out if you may be interested in presenting. Be aware that if you received a previous event invitation in Outlook (would be from James McCord) that the May meeting is the last one scheduled in that series. You may wish to add the others to your calendar separately, as our new email system does not allow bulk sending of outlook attachments.

Coming up June 1-5 is the American Society for Mass Spectrometry meeting in Baltimore, Maryland, and we anticipate that many BP4NTA members will be in attendance. If you are interested in meting up with other BP4NTA folks, please reach out to Sonja Klee, BP4NTA secretary.

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
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