Anna Feerick

August Meeting: David Weil

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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.

Post-doctoral Scholar Position in Environmental Chemistry at the University of Wisconsin-Madison

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The Remucal research group at the University of Wisconsin-Madison is searching for a full-time post-doctoral scholar to apply high-resolution mass spectrometry (HRMS), including Fourier transform-ion cyclotron resonance MS and Orbitrap MS, to investigate complex mixtures in aquatic systems. Our group studies the composition and reactivity of mixtures including dissolved organic matter (DOM) and per- and polyfluoroalkyl substances (PFAS). While HRMS generates extremely rich data sets, we can only annotate a fraction of the collected data and seek to develop novel approaches for data analysis. The post-doctoral scholar will have the opportunity to work on multiple collaborative projects within this space, depending on their interests and expertise. The scholar will be responsible for analytical measurements and data analysis, and may be involved in sample collection. The post-doctoral scholar will be based in the Water Science and Engineering Laboratory, which is located on the shore of Lake Mendota.

This position is for up to two years, with renewal for the second year considered after a successful first year. The position is directly funded by the university. Applications will be reviewed as they are received. A start date during the fall 2025 is preferred, but later start dates are possible if needed.

Minimum Requirements. Applicants must have a PhD in environmental engineering, environmental chemistry, chemistry, or related fields, excellent written and oral communication skills, strong quantitative and analytical skills, and a good track record of first-author publications in peer-reviewed journals. Applicants must have a demonstrated ability to design experiments and conduct independent research, as well as to work collaboratively on a team.

Preferred Qualifications. Experience with some combination of the following skills is preferred:

  • Experience in LC-MS/MS and/or HRMS analysis and sample preparation, or other related analytical chemical analysis
  • Experience or interest in data analysis (e.g., experience with R)
  • Interest in science communication and/or outreach

To apply, please send a cover letter describing your interest in the position, a CV, and a list of three references as a single pdf to remucal@wisc.edu.

For more information about our research group, go to: http://remucal.engr.wisc.edu

July Meeting: Dr. Carrie McDonough

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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.

Postdoctoral Research Associate in Metabolomics/Exposomics

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Dr. Benedikt Warth is looking for a skilled postdoc to enrich their ERC and EIRENE-AT teams (large-scale EU projects) at the University of Vienna (https://cordis.europa.eu/project/id/101043321).

Focus should be on GC-HRMS (Orbitrap Exploris GC240) but also experienced analytical chemists without abundant GC experience are welcome to apply. More information attached and here: https://jobs.univie.ac.at/job/University-Assistant-postdoctoral/1215389401/

250623_Postdoc_Uni Wien_GC_Exposomics_AusschreibungDownload

June Meeting: BP4NTA Updates

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The June BP4NTA webinar will serve as an update meeting to share progress on BP4NTA efforts. There will be updates from the following Sub-committees:

  • Study Planning Team
  • Educational Committee
  • GC-NTA Committee

Additionally, a proposal will be made to establish an Education & Learning subcommittee.

Please join us on June 17th at 12 pm EDT for more information.

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!