BP4NTA Newsletter October 2023

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  1. Welcome to BP4NTA! 

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!  

  1. 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! 

  1. 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!  
  1. 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! 

https://www.facebook.com/groups/bp4nta/
https://nontargetedanalysis.org/category/jobs/
https://twitter.com/BP4NTA
https://www.facebook.com/groups/bp4nta
BP4NTA General Channel  

If you have a job position that you need to post, please email: bp4nta@gmail.com

  1. What have we been doing? BP4NTA Committee highlights 

Publications and Journal Outreach
Leaders: Natalia Soares Quinete (nsoaresq@fiu.edu) & Gabby Black (gpblack@usgs.gov) 

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 

Stakeholder Outreach Committee 
Leaders: Sara Nason (sara.nason@ct.gov) & Yong-Lai Feng (yong-lai.feng@canada.ca)

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   

Website Committee
Leaders: Sara Nason (sara.nason@ct.gov) & Seth Newton (newton.seth@epa.gov) 

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) 

External Affiliations Committee 
Leaders: Elin Ulrich (ulrich.elin@epa.gov) & Stephan Baumann (stephan_baumann@agilent.com) 

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.  

Technical Committees: self-governing, voluntary, leadership structure self-determined 

Study Planning Tool (SPT)
Leader: Ben Place

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
  • Currently under development.

PFAS Technical Committee 
Leaders: Jacqueline Bangma & TBD

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. 

Study Reporting Tool (SRT) Committee 
Leaders: Kathy Peter (ktpeter@uw.edu), Allison Phillips (phillips.allison@epa.gov), & Andrew McEachran (andrew.mceachran@agilent.com)  

Purpose: Develop tool to address the lack of accepted reporting standards as well as lack of reproducibility and best practices for NTA

  • Successfully rolled out fillable PDF and Excel versions of tool for download (online) 
  • Provided detailed reference content that aligns with SRT (online) 
  • Informational and instructional videos demonstrate how the SRT can be used (online) 
  • SRT manuscripts: Peter & Phillips et al., Analytical Chemistry, 2021, Standardizing non-targeted analysis reporting to advance exposure science and environmental epidemiology (https://doi.org/10.1038/s41370-022-00490-1), Phillips & Peter et al., Advancing SRT usage: J Expo Sci Environ Epidemiol. 2023 (https://doi.org/10.1021/acs.analchem.1c02621) 
SRT Survey

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.

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.]

  1. 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! 

Date Presenter/Lead Topic Key Points Key Refs 
October 2022 Jon Sobus, EPA Quantitative Non-targeted Analysis (qNTA): From Data to Decisions  * 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 		DOI: 10.1016/j.envint.2021.107011  
DOI: 10.1007/s00216-022-04118-z  
DOI: 10.1007/s00216-022-04203-3  
November 2022  Anneli Kruve, Stockholm Univ quantification of chemicals detected with nontarget LC/HRMS: methods and performance  * 3 approaches: parent-transformation; close-eluting, machine learning 
* Norman interlab comparisons study 
* Preliminary result 		https://doi.org/10.3390/ molecules26123524 
December 2022 Ben Place, NIST Database Infrastructure for Mass Spectrometry (DIMSpec) * Controlled metadata  
* Consistent nomenclature 
* Spectra quality control 
* Uncertainty analysis 
* PFAS NTA Interlab Study 
* Transferrable to other chemical classes 		DOI: 10.1021/jasms.0c00423 
DOI: 10.1021/acs.est.2c04273 
https://chemdata.nist.gov  
pfas@nist.gov 
February 2023 Anthony Williams, EPA Accessing Open Mass Spectrometry Data and Analytical Methods using Cheminformatics Approaches (“web app”)  * 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 		 
April 2023 Ann Knolhoff & Christine M. Fisher, FDA Non-Targeted Analysis using LC/HRMS: Factors that Influence Data Output, A Real-Life Case Study, and Lessons Learned  * 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 		DOI: 10.1007/s00216-022-04434-4 
DOI: 10.1021/acs.analchem.0c04036 
DOI: 10.1016/j.food.chem.2020.128540 
DOI: 10.1021/acs.analchem.5b04208 
May 2023 Gyorgy Vas, Intertek SRT Regulatory Applications. Reporting Analytical Data for Regulatory Submissions: An Industry Snapshot: Implementing the BP4NTA SRT Can Improve Quality of Regulatory Submissions? * 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  		DOI: 10.1177/1556264616654055 
DOI: 10.17145/rss.22.004 
July 2023 Jeremy Koelmel 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 		DOI: 10.1021/acs.est.1c04031 
DOI: 10.1021/acseswater.1c00168 
DOI: 10.1039/C9EM00402A 
  1. What is coming next… 

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)

NTA Sessions

Do you have questions about instruments, software, workflows, ask the NTA community at the NTA Forum: https://nontargetedanalysis.org/forum/ 

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!