News

Please join us for our monthly meeting on September 16th, 12 pm EST. Our featured speaker is Jeremy Koelmel, an Associate Research Scientist in Epidemiology at the Yale School of Public Health, who will present on “Non-Targeted Analysis in Exposomics: Global Perspectives from the NEXUS International Survey.”

Abstract: In this presentation, we will discuss the essential role of non-targeted analysis in exposomics, and assess the multi-omics landscape of measurement science covering: lipidomics, metabolomics, xenobiotics, adductomics, and other approaches. Results are based on a survey conducted with over 150 participants (including a large presence of BP4NTA members!) and consisting of over 200 questions, giving both high-level and granular information pertaining to multi-omics analysis. Results we will cover include the types of matrices analyzed, instrumentation and software used, and chemical coverage. Community strategies in sample preparation, acquisition, and data-processing methods will also be discussed.  Beyond the survey we will also discuss other Network for EXposomics in the U.S. (NEXUS) initiatives including the development of training materials for non-targeted analysis and exposomics and a user-friendly platform for processing non-targeted analysis data. NEXUS is a U24 Center for Exposome Research Coordination. NEXUS serves the broad biomedical research community by coordinating and advancing exposome research. The Center engages existing and ongoing exposome initiatives around the globe to promote methodological advancement and best practices, provide training and education, and foster national and international collaborations.

Please email us if you are having trouble accessing the Zoom meeting.

Please join us for our monthly meeting on August 19th, 12 pm EST. Our featured speaker is David Weil, a Master Applications Scientist at Agilent who will present on “Challenges and Best Practices for Extractable and Leachable Nontargeted Analysis”

Abstract: Extractable Leachable (E&L) analysis is just one of the many application areas that currently utilize nontargeted data analysis workflows.  As pointed out in the recent publication from the BP4NTA group, E&L analysis faces many challenges starting with the complex nature of polymer extract samples and ending with compound identification.  The talk will start by giving a brief overview of E&L analysis; then overview the regulatory landscape and recent push for standardization, emphasize how “good” chromatography matters to reduce false positives and enhance separation/sensitivity and wrap up by talking about methods to improve compound identification leveraging third-party online content.  During the talk I will be give “Tips and Tricks” on ways to improve the quality of data being collected (MS and MSMS modes) and examples of where NTA required manual intervention.

Please email us if you are having trouble accessing the Zoom meeting.

Please join us for the monthly BP4NTA meeting on July 22 at 12 pm US Eastern Time. Note that this is delayed a week from our normal schedule due to a speaker conflict! The Zoom link was sent out in an email to all BP4NTA members. Please email BP4NTA directly if you’d like access and have not received the email. Our featured speaker is Carrie McDonough, who will present on her work on PFAS using high-resolution mass spectrometry (HRMS), ion mobility spectrometry (IMS), and FluoroMatch

Abstract: We are continuously exposed to mixtures of per/polyfluoroalkyl substances (PFASs) via drinking water, diet, indoor dust, and commercial products. These mixtures include highly persistent perfluoroalkyl acids (PFAAs) and their precursors. There are thousands of PFAS precursors (i.e., PFASs that can be transformed via environmental and biological processes to form PFAAs) with a wide range of physical/chemical properties. However, few of these compounds are available as neat standards, which are necessary for unequivocal identification, quantification, and toxicity assays. Here, I will discuss our work using in vitro and in vivo techniques applied directly to complex PFAS mixtures containing known and unknown PFASs. These techniques enable us to identify, prioritize, and assess bioaccumulation potential of novel PFASs that are overlooked by traditional monitoring methods. I will also discuss recent results from our work using high-resolution mass spectrometry (HRMS), ion mobility spectrometry (IMS), and the open-source software FluoroMatch to characterize these PFAS mixtures and track compositional changes between external exposure and internal dose. These approaches were used to characterize serum, urine, kidney, and liver tissue from mice dosed via gavage with an electrochemically-fluorinated aqueous film-forming foam (AFFF). N-glucuronidated C4-C6 perfluoroalkyl sulfonamides (N-glu-FASAs) were identified in urine excreted throughout the dosing study, highlighting glucuronidation as a significant chain-length-dependent excretion pathway for FASAs and substituted FASAs after dealkylation. Chromatographic patterns and drift time spectra suggest that doubly glucuronidated FASAs were also formed and excreted in urine. Longer-chain (>C8) FASAs primarily accumulated in liver and kidney tissues and were not detected in post-depuration serum. Some examples of applications of these techniques to prioritize detection of novel PFASs in challenging trace-level samples and complex environmental mixtures will also be discussed.

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.

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.