May 15this the deadline to submit an abstract for the SETAC Ft. Worth meeting (Oct 20-24, 2024). We found 7 sessions relevant to the BP4NTA membership, highlighted below. All sessions can be found in Track 4, Chemistry and Exposure Assessment. Session titles include:
This joint Special Issue from Environmental Science & Technology (ES&T) and Environmental Science & Technology Letters (ES&T Letters) is seeking new developments and applications of cutting-edge techniques and data science tools in non-targeted high-resolution mass spectrometry to enable NTA of environmental media, wildlife exposomes, and of the built environment to support human exposome studies. Approaches and applications can range from comprehensive molecular characterization (e.g. formula or structure prediction), to suspect screening of prioritized contaminants, to data acquisition strategies that support unbiased screening and discovery of novel contaminants. Papers that apply or develop open-science tools and resources are particularly encouraged. Submit your manuscript by November 28, 2024.
Topics include, but are not limited to:
Advancement of mass spectrometric methods including new sample preparation methods and data processing and prioritization strategies for non-targeted analysis
Suspect and non-targeted screening of chemical contaminants across diverse environmental media
Non-targeted analysis of the built environment to support human exposome and health studies
Identification and characterization of unknown chemicals with non-targeted analysis
Advancement of open-science tools and resources for non-targeted analysis
BP4NTA is excited to introduce Dr. Steven (Steve) Watkins as our March speaker! He will give his talk on “Periodic Table of Foods Initiative (https://foodperiodictable.org/) – developing standardized analytical approaches and centralized data processing to characterize food supplies” on Tuesday, 3/19/2024, from 12 pm – 1 pm EST.
The Periodic Table of Food Initiative (PTFI) is building a global ecosystem and providing tools, data, and training to catalog the biomolecular composition of the world’s food supply. We seek to enable data-driven solutions to improve human and planetary health. We have developed standardized analytical approaches and centralized data processing pipelines for untargeted metabolomics, lipidomics, glycomics, and targeted assays for minerals, fatty acids, etc., and we are working to implement these platforms in laboratories around the world.
The PNNL m/q Initiative is developing multi-dimensional and integrated experimental and computational methods to unambiguously identify small molecules without the need for authentic reference compounds. This initiative is hosting a symposium at ACS 2024 March 17-18 in New Orleans on the state-of-the-art in reference-free identification using mass spectrometry and featuring key leaders in the community.
Recent breakthroughs in High-Resolution Mass Spectrometry (HRMS) have revolutionized chemical analysis, allowing for the detection of thousands of compounds in a single sample without the need for traditional reference standards. Now, a groundbreaking Perspective in Analytical Chemistry explores how computational methods coupled with HRMS are shaping the future of chemical prioritization for ecological and human health.
Discover the latest strategies for prioritizing chemicals based on their physicochemical properties, structure, exposure, and toxicity, as well as regulatory status.
Dive into innovative “online” and “offline” prioritization techniques that streamline the identification and quantification process, ensuring high-quality research and effective communication of results.
Learn how these cutting-edge methods have already been successfully implemented in the field, uncovering chemicals of elevated risk to both human and ecological environments.
The recently published article in Analytical and Bioanalytical Chemistry entitled: Establishing performance metrics for quantitative non-targeted analysis: a demonstration using per- and polyfluoroalkyl substances presents a framework for evaluating the performance of quantitative non-targeted analysis (qNTA) methods with respect to accuracy, uncertainty, and reliability. New performance metrics are introduced and examined across five quantitative approaches applied to measurements of 29 per- and polyfluoroalkyl substances (PFAS). The purpose of this article is to initiate necessary discussions on the standardization of qNTA performance assessment methods and metrics and to carefully examine sources of error and bias in qNTA studies of chemical stressors.
The recently published article in Analytical and Bioanalytical Chemistry titled: PFAS ghosts: how to identify, evaluate, and exorcise new and existing analytical interference was a BP4NTA collaborative effort and included EPA, FDA, State laboratories, Industry, and academic researchers. The article aims to address analytical interferences in PFAS studies that use liquid chromatography-mass spectrometry (LC–MS). These interferences can arise when the matrix under study (e.g. surface water, tissue, soil) contains additional compounds that mimic PFAS signals in the instrumentation, leading to false positives. The main goals of this study were to (1) establish a public database for all currently known analytical interferences, (2) allow for the expansion of the database by the scientific community, and (3) to establish guidelines on how to interrogate new data for potential suspected interferents. By sharing this information, this research aims to help reduce troubleshooting time and costs for the research community as well as improve PFAS reporting accuracy in the scientific literature.
BP4NTA is excited to introduce Dr. Thomas (Tom) Metz as the first speaker of 2024! He will be giving his talk on “The m/q Initiative at PNNL – advancing tools and methods for reference-free compound identification” on Tuesday 1/16/2024 from 12pm – 1pm EST.
Dr. Metz received a PhD in Chemistry from the University of South Carolina in 2003, then joined Pacific Northwest National Laboratory (PNNL) for post-doctoral work in mass spectrometry with Dr. Richard D. Smith, where he focused on metabolomics. He became Staff Scientist and a Principal Investigator in the Integrative Omics Group in 2005, and from 2015-2023 was the Metabolomics Team Lead for a group of scientists that focuses on development and applications of high-throughput metabolomics and lipidomics methods to various biological questions. From 2021-2023 he was President of the Metabolomics Association of North America. His research has focused primarily on developing and applying mass spectrometry-based omics approaches, including proteomics, in studies of diabetes mellitus and infectious diseases, resulting in over 200 publications to date. Currently, he is a PNNL Laboratory Fellow, the Chief Science Officer for the Biological Sciences Division, and Lead of the PNNL m/q Initiative.
We’re excited to share our first quarterly BP4NTA newsletter! Did you happen to miss a presentation? Come a few minutes late to a business meeting? We’ve got you covered. Each quarter, we’ll summarize BP4NTA happenings and deliver them right to your inbox for you to read at your leisure in your free time (because we all have plenty of that, right?). Articles will feature interviews with BP4NTA members, highlight NTA-related projects, let you know about upcoming conferences and presentations, share recent publications, and advertise ongoing BP4NTA efforts. We hope you enjoy it!
Announcements
BP4NTA is happy to announce that Dr. Katherine T. Peter is the first ever “BP4NTA Outstanding Service Award” recipient, for her exemplary contributions to the group. Kathy’s innovative ideas, widely utilized products, and unparalleled leadership continue to profoundly impact the BP4NTA working group and the entire NTA community.
The ability for BP4NTA to successfully achieve the group’s goals has always been dependent on voluntary contributions from its members. To formally recognize an outstanding BP4NTA member who has developed ideas for innovative products, led planning and development meetings, produced BP4NTA products of exceptionally high quality and impact, promoted BP4NTA activities and products via internal and external outreach, and conducted all activities while maintaining a respectful, professional, and inclusive environment, Christine and Ruth (as BP4NTA co-chairs) have established the annual “BP4NTA Outstanding Service Award.” We look forward to recognizing other outstanding BP4NTA members in the coming years!
Congratulations Kathy!
Who we are: A little bit more about Christine, one of our BP4NTA Co-Chairs
Christine Fisher (O’Donell) and Ruth Marfil-Vega have been BP4NTA Co-chairs since the summer of 2021. Here you can learn more about Christine.
Tell us about your background and current job.
A: I am a mass spectrometrist by training and mass spectrometry has been the common thread in all my previous research and positions. My Ph.D. research (Purdue University under Scott McLuckey; 2015) focused on developing/modifying instrumentation to study peptide and protein structure. As a Senior Scientist at Merck (2015-2017), I provided analytical support for small molecule drug candidates, including impurity identification, fate, and removal throughout the synthesis of a drug. I am currently a Chemist at the FDA in the Center for Food Safety and Applied Nutrition where I use high-resolution mass spectrometry NTA approaches for food safety applications (2017-present).
What is the importance of your research and/or what is the relationship/relevance of your work to NTA?
A: My current research focuses on developing, implementing, and assessing the quality of NTA methods for the analysis of foods and other really complex sample matrices. We use NTA to screen foods for potential chemicals of interest and to help quickly identify the responsible chemical(s) in cases where there are known issues with a sample but the cause is unknown. It’s rewarding to work on interesting projects that also benefit human health. Given that we test our approaches on complex and diverse matrices, these approaches can also be applied in a variety of other fields using NTA. For example, I am currently working toward a more broadly available non-targeted standard mixture that the general NTA community can use to develop models and test methods and processing tools.
Do you name your instruments, servers/computers? Why did you choose this name?
Sometimes we do! My favorite: In graduate school, the main instrument I used was called the “Dueling Trap” because it had two, opposing sources to enable ion/ion reactions in a 3D ion trap. My lab-mate in graduate school wrote a song to go with it, set to the tune of “Wake Me Up Before You Go-Go”, where the song began with “Dueling Trap…snap…snap…”. This instrument was also wrapped in insulation for temperature dependent studies, earning it the nickname “Bo Peep.”
How have you benefitted from being part of the BP4NTA Community or your role within BP4NTA?
A: Where do I start?! Being an active member and Co-Chair for BP4NTA has given me the opportunity to be a part of building some interesting, challenging, and extremely rewarding tools and resources (e.g., website reference content, NTA performance assessments, etc.). More importantly, these hands-on experiences have helped me expand my network exponentially and given me the opportunity to directly work with and learn from colleagues from diverse fields and across the globe. I have already been able to leverage this network for collaborations and advice, and I anticipate I will continue to benefit from this throughout my career!
Besides learning more about NTA, this experience has given me the opportunity to lead a large, diverse group of people. When I first started as Co-Chair, I was relatively new to NTA and I had only held a few, much smaller, leadership roles…who was I to lead a group of ~100 people (which has since grown to ~300 people!), many of which were already experts in NTA?! I decided to take the leap and I am so glad I did. I am significantly more confident and comfortable giving presentations, leading/speaking up in meetings, sharing my ideas, asking questions, receiving constructive feedback, etc. These experiences have positively impacted all my professional (and personal) interactions, collaborations, etc. The other leaders and active members in this group have been extremely supportive and collaborative by sharing their knowledge, experience, feedback, and bright ideas, which has made it much easier for me to be successful in this role. I truly consider it an honor to have been able to work with such a strong team of talented people through BP4NTA. Thank you all!
What would be your top choice for a BP4NTA initiative?
A: Do I have to pick just one?! Widely accessible standard mixture(s) for assessing the quality of NTA methods and tools: known standard mixtures are critical for establishing recommendations for performing NTA, which this group is actively working toward. I have previously leveraged the BP4NTA network to obtain feedback on what an NTA standard mixture should look like and how it could be used. BP4NTA has also helped me find potential collaborators from chemical vendors and NIST to help brainstorm the best ways to achieve a commercially available standard mixture. I think there are additional ways that BP4NTA can help with this effort, so stay tuned!
Job Announcements
Are you looking for a new challenge in NTA? We want to help! Check out job opportunities on various platforms and social media!
Purpose: Coordinate interactions with journal editors and professional societies to: 1) identify opportunities to disseminate BP4NTA products and NTA-focused content and 2) learn approaches by like-minded organizations used for products’ review.
Publish quarterly Newsletter!
Ongoing discussion regarding BP4NTA affiliated products (e.g., chemical space concept/paper) versus BP4NTA stamp/sanctioned products – review process is open to all members (e.g., SRT), formal review process for sanctioned products under development.
Open Source PFAS NTA Tools Review Paper (offshoot from committee to group) – underway
Purpose: Identify challenges in broader adoption of NTA and prioritize the tools and resources BP4NTA develops to address those challenges.
Stakeholder outreach: recruitment polls related to identifying drivers and roadblocks to using non-targeted analysis data.
Long-term NTA products: credentialing procedures, reference NTA materials, reference NTA methods, Educational and training resources (workshops, conferences, webinars, NTA fact sheets, videos), performance criteria
Purpose: Maintain and manage BP4NTA website and social media accounts with ongoing updates, job postings, etc.
Members can request their NTA job postings be added to the BP4NTA job board!
Content: About BP4NTA, Become a Member, News, Jobs, NTA Study Reporting Tool (SRT), ChemSpace Tool, Reference Content (Study design, data acquisition, data processing and analysis, data outputs, QA/QC metrics, glossary), and Additional Resources (Literature Library, NTA Software Tools, Online Databases and Libraries, Events and Organizations, Mass Spectrometry Vendors)
Purpose: Network and interact with other organizations and groups with similar or related efforts, including professional societies (SETAC, ACS, ASMS) or NTA relevant organizations (mQACC (Metabolomics Quality Assurance and Quality Control), NORMAN).
Help match outside requests for support with BP4NTA volunteers
Bring opportunities for collaboration
Official Name Change, June 2023 (after member vote): Best Practices for Non-Targeted Analysis
BP4NTA affiliation – after inquiries to various professional societies (SETAC, ASMS, ACS), a 501(c)3 nonprofit or LLC (limited liability corporation) option, or government affiliated science organization (no mechanism), BP4NTA is applying to be come a 501(c)3 nonprofit organization. Voting on member dues has completed. Next steps to be determined.
Purpose: Developing tool to provide standardized guidance on designing non-targeted analysis studies to address information gap. Without proper planning and quality control data may not be applicable for purpose.
Questions will prompt user to consider impact of study design decisions on result quality (i.e., glanks, sample pools, replicates, etc.).
Flexible for different purposes, exportable SOP based on responses in tool, aligned with SRT
Purpose: Engage with BP4NTA members and stakeholders on techniques, resources, tools, and challenges for non-targeted analysis of per- and polyfluoroalkyl substances (PFAS) and develop resources and products for members to support robust NTA PFAS analysis.
New committee (August 2023) just getting underway.
Performance Assessment Leaders: Christine Fisher & Kathy Peter
Purpose: Described exisiting options for overall NTA performance assessment and highlighted key caveats and the need for improvements for the NTA community to address.
Performance Assessment Manuscript: Fisher, Peter, & Newton et al., 2022, Approaches for assessing performance of high resolution mass spectrometry-based non-targeted analysis methods | Anal Bioanal Chem (https://doi.org/10.1007/s00216-022-04203-3)
Chemical Space Tool Leaders: Gabby Black & Charlie Lowe
Purpose: Proposed a tool that would use various chemometric models to define the chemical space coverage of NTA studies to improve reporting of NTA method capabilities, results, and confidence. [This effort is being continued outside of BP4NTA by EPA.]
ChemSpace Manuscript: Black and Lower et al, 2022, Exploring chemical space in nontargeted analysis: a proposed ChemSpace tool | Anal Bioanal Chem (https://doi.org/10.1007/s00216-022-04434-4)
Past BP4NTA meetings presentations
Have you missed a meeting and are you too busy to watch the presentations? We have you covered. Here is a summary of the most important topics!
* qNTA needed for risk characterizations. * qNTA with Surrogate Calibrant approaches * Compare naïve vs structure-based methods (with ENTACT data) * Needs more studies with ‘real’ sample data
* Controlled metadata * Consistent nomenclature * Spectra quality control * Uncertainty analysis * PFAS NTA Interlab Study * Transferrable to other chemical classes
* Web app to search and examine public (a) mass spectra, (b) analytical monographs, (c) methods * Search for all methods that cover a compound or similar/related compounds. * Linkage to NTA Web App
* Large QC mixtures determine whether methods are “fit for purpose” * Pooled QC samples demonstrate NTA reproducibility * Case study of the identification of Atropine in porridge in Uganda
* In a comparison of data reports from different labs related to 7 different pharmaceutical products, based on SRT criteria, 6 of those reports were considered deficient, however, 5 of them were accepted based on the conventional standards * Using the SRT in these applications could be an effective strategy to address deficiencies in reporting
FluoroMatch and Friends: NTA PFAS Software for Ion Mobility, GC-HRMS PCI and EI, LC-HRMS/MS, All-Ions, and more!
* FluoroMatch Flow automates the entire PFAS-NTA workflow * FluoroMatch and LipidMatch visualization platforms improve data visualization, screening, and various analytical tools * New IonDecon was created for DIA (All Ions) data, and it can be used for non-PFAS work too! * PFAS libraries are expanding to include biotransformation product MS/MS spectral libraries and predicted in silico MS/MS for EPA PFAS list * GC-PFAS workflow schema is proposed
Attending SETAC North America in Louisville, KY? Meet up with other BP4NTA folks at one of the following sessions or events:
BP4NTA social – Breakfast at Cravings ala Carte, Weds Nov. 15, 7:30-8:30am Jeremy Koelmel and John Bowden’s pre-conference workshop at SETAC NA 2023: PT06 – Non-Targeted PFAS Analysis Using GC and LC-HRMS/MS (confex.com)
Stay tuned: BP4NTA is going through a reorganization. We will be announcing the newly elected Steering Committee Members at the December meeting, whose terms will start on Jan 1, 2024!
Discover the latest strategies for prioritizing chemicals based on their physicochemical properties, structure, exposure, and toxicity, as well as regulatory status.
Dive into innovative “online” and “offline” prioritization techniques that streamline the identification and quantification process, ensuring high-quality research and effective communication of results.
Learn how these cutting-edge methods have already been successfully implemented in the field, uncovering chemicals of elevated risk to both human and ecological environments.
