BP4NTA Meetings

Please join us for our monthly meeting on February 18th, 12 pm EST. Dr. Oliver Fiehn will be presenting his talk, titled “MS/MS is not enough: retention time prediction and large-scale analyses in MassWiki.Metabolomics.us“.

Prof. Oliver Fiehn has pioneered developments and applications in metabolomics with over 500 publications to date with a current h-index 133, i10 index 484. He started his career as group leader at the Max-Planck Institute for Molecular Plant Physiology in Potsdam, Germany. Since 2004 he is faculty member in the College of Biological Sciences (MCB department) and Professor at the UC Davis Genome Center, overseeing his research laboratory and the satellite core service laboratory in metabolomics research. In 2012 he became the Director of the UC Davis West Coast Metabolomics Center, supervising 30 staff operating 16 mass spectrometers. To focus on large cohort studies and translational metabolomics, he has added the ThermoFisher Center of Excellence in Clinical Metabolomics at the UC Davis clinical campus in Sacramento, CA since 2021. In public outreach, the West Coast Metabolomics Center holds monthly public webinars, has a YouTube channel, a newsletter, invites international scholars to research visits and organizes two metabolomics professional courses per year.

Happy New Year BP4NTA!

We are ready to kick off 2026 with our first meeting on January 21 at 12 pm EST.  It has been designed to be both interactive and engaging and should provide attendees the opportunity to give valuable input to the steering committee.  It will also allow you to provide input on the current direction of the group and its subcommittees. Lastly, you will have some interaction in regard to the speakers and sectors you are most interested in hearing from.  We are currently forming the speaker list for 2026 and are seeking speakers that will provide professional value to our membership.

Please recall that nominations for the Kathy Peter Outstanding Service Award are still being accepted.  Please see the previous post for instructions on how to submit nominations.

Please join us for our monthly meeting on November 18th, 12 pm EST. Our speaker, Michael Rush, is a Distinguished Chemist at Edwards Lifesciences, specializing in advanced mass spectrometry and non-target analysis. As co-chair of the BP4NTA E&L technical subcommittee, Michael drives best practices and workflow harmonization to improve reproducibility and innovation in chemical characterization

Abstract: Non-targeted analysis (NTA) continues to evolve as a critical tool for comprehensive chemical characterization, particularly in complex matrices such as medical device extractables and leachables (E&L). Recent work, including our publication in Analytical Chemistry (DOI: 10.1021/acs.analchem.5c04247), demonstrates how advanced mass spectrometric workflows can improve reliability and reproducibility in E&L studies. This research highlights issues with quantitation strategies for medical device biocompatibility. 

A second focus of this presentation will be communicating confidence in identifications—a cornerstone for regulatory acceptance and scientific transparency. We will explore the ISO10993-18 and FDA draft guidance in respect to how Edwards reports confidence levels in identifications.  

Finally, we will provide an update on the BP4NTA E&L Technical Subcommittee, which aims to harmonize best practices for NTA in E&L testing. The subcommittee’s initiatives include integrating regulatory guidance, promoting collaboration across industry and academia, and developing educational resources to support newcomers and experienced practitioners alike. These efforts seek to advance reproducibility, foster innovation, and strengthen community standards for non-targeted workflows.

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.

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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.

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

Dr. Alexander Aksenov is an Assistant Professor at the University of Connecticut. His lab focuses on exploring the metabolome of living systems, focusing on the “dark matter” – the unknown unknowns of the system. For more information, please explore the lab’s website: https://aksenovgroup.chemistry.uconn.edu/

This meeting will occur on Tuesday, January 21st, from 12 pm – 1 pm EST.

Title: Illuminating the Dark Matter of Metabolomics Through Molecular Community Networking

Introduction: Molecular networking connects structurally similar metabolites by leveraging MS/MS fragmentation pattern similarities. This approach has enabled a slew of discoveries over the past decade. However, conventional methods rely on arbitrary global spectral similarity thresholds, despite optimal connectivity being molecule class-specific. We present molecular community networking (MCN), an advanced approach that utilizes unpruned full connectivity metabolite networks parsed using network science tools to identify naturally present “molecular communities.” This strategy preserves intra-community connectivity information and optimizes connectivity patterns for each metabolite class, enabling the rescue of lost relationships and the capture of otherwise “hidden” portions of the metabolome.

Methods: Full connectivity metabolite networks were constructed using LC-MS/MS or EI GC- MS data. The Louvain clustering algorithm was employed to identify naturally occurring “molecular communities” within the unpruned networks. Each community was treated as a separate network and pruned using the maximum weight spanning tree algorithm to preserve connectivity while retaining only the most meaningful information. The resulting MCNs represent partitions of the original networks into continua of molecular space, where connections within each molecular family cluster represent the most similar pairs of metabolites across the entire detected metabolome.

Preliminary Data: We validated MCNs using reference spectra and experimental data, demonstrating their ability to assemble molecular space into continua reflecting structural relationships. MCNs rescue lost connectivity between related molecules fractured by conventional networking, for example, link sodiated ion variants to corresponding protonated precursors. We showcase MCN’s utility in discovering new bile acid structures with dipeptide conjugation produced by human microbial cultures, revealing the metabolic capacity of the human microbiota. These molecules were previously undetectable with conventional networks. MCNs exhibit high modularity, suggesting a natural tendency for molecules to group into communities resembling “small-world” structures found in online social networks. This approach empowers molecular discovery in areas such as natural products research, including the reanalysis of existing data to explore previously unconnected molecules.

Click here if you’d like to access the recording: BP4NTA Monthly Meeting-20250121_183034-Meeting Recording.mp4

Mass Spectrum libraries: RECETOX Exposome HR-[EI+]-MS library (a collection of mostly anthropogenic compounds)
RECETOX Metabolome HR-[EI+]-MS library (a collection of mostly endogenous compounds from MetaSci Human Metabolite Library)