Seth Newton

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!

SERMACS Session on NTA Methods and Applications

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The following session will be held at the South East Regional Meeting of ACS in Durham, North Carolina, October 25-28, 2023:

Title: Methods and Applications of High Resolution Mass Spectrometry

Chairs: Elin Ulrich and James McCord

High resolution mass spectrometry (HRMS) instrumentation has utility for answering questions in public health, environmental, agricultural, biological ‘omics, medical, regulatory, and other topic areas. Whether small (e.g., metabolites, pollutants) or large (e.g., proteins) molecules are of interest, HRMS can be a useful data collection tool. Applications of HRMS require care to ensure confident and reproducible detection, identification, classification, and quantification of species of interest – whether known or unknown. This session will discuss development and applications of HRMS across topic areas. Topics of interest for this session include (but are not limited to): instrumentation and related advances (e.g., ion mobility, chromatography/online sample prep, detectors); methods development; performance evaluation for HRMS methods (e.g., selectivity, sensitivity, reporting uncertainty); quality assurance; and real-world applications of HRMS.

SERMACS Session on NTA Data Analysis Workflows

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The following session will be held at the South East Regional Meeting of ACS in Durham, North Carolina, October 25-28, 2023:

Title: Data Analysis Workflows for Non Targeted Analysis Studies

Chairs: Alex Chao, Antony Williams

Description: Increasingly, chemical monitoring and characterization studies are shifting towards high resolution mass spectrometry (HRMS) based non-targeted analysis (NTA, also called untargeted analysis or non-targeted screening) approaches which allow discovery of a greater scope of chemicals than traditional targeted methods. By their very nature, NTA approaches generate orders of magnitude greater amounts of chemical feature data; in order to identify the most significant and relevant chemicals present, researchers may perform post-acquisition analyses on NTA data, often via automated methods. These analyses range from retrieving chemical analytical data, metadata, and quantitative structure–activity relationship (QSPR) predictions to support chemical identifications, to performing statistical analyses and/or combining data from parallel studies to support prioritization of chemical features. Topics of interest for this session include (but are not limited to): software analyses, chemical databases, chromatography and spectral predictions, statistical analyses, prioritization of features, machine learning analyses, multi-study data integration (i.e., geospatial, temporal, metabolomics, lipidomics, genomics, transcriptomics, etc.), and applications of approaches on real world NTA data.

BP4NTA Has Changed Its Name! …kind of

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We are still BP4NTA but “BP” now stands for “Best Practices” instead of “Benchmarking and Publications”.

The group originally formed to focus on reporting criteria for NTA studies but has since gone far, far beyond that.

To reflect our group’s broad goal to establish and convey best practices for NTA studies using mass spectrometry, we felt the name change was warranted.

BP4NTA Members Team up with JESEE to Promote the SRT

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BP4NTA members Allison Phillips, Katherine Peter, Jon Sobus, Christine Fisher, Carlos Manzano, Andrew McEachran, Antony Williams, Ann Knolfhoff, and Elin Ulrich team with The Journal of Exposure Science and Environmental Epidemiology (JESEE) to promote Study Reporting Tool (SRT) use by authors, reviewers, and editors of NTA manuscripts in a new publication “Standardizing Non-Targeted Analysis Reporting to Advance Exposure Science and Environmental Epidemiology”.  

The SRT was explicitly conceived and developed to improve the quality of NTA study reporting. It is a downloadable and fillable template designed to assist authors and reviewers of NTA research manuscripts and proposals.

In addition to providing a framework for thorough and efficient manuscript/proposal preparation and review, the SRT offers editors and decision-makers a clear means to adjudicate assembled reviews.

To ensure transparent use of the SRT during publication, and enable long-term evaluation of SRT adoption/impact, instructions for citation/acknowledgement have been provided for authors and reviewers.

For more information, access the article: https://www.nature.com/articles/s41370-022-00490-1 or visit the SRT page on the BP4NTA website: nontargetedanalysis.org/SRT.

Registration is open for the 2023 LC-MS/MS Workshop – Abstract Submission ends July 1st

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We’re pleased to announce that the registration of the 19th Annual Workshop on Emerging HRMS and LC-MS/MS Applications in Environmental Analysis and Food Safety (September 24th and 25th, 2023), in Buffalo, New York, is now open!

The workshop is FREE to attend, but registration is required. Please click here to register.

We invite students, faculty, and researchers to submit abstracts for oral and poster presentations at no-cost and stay for the end-of-the-meeting dinner for an opportunity to form new collaborations with different professionals from around the globe.

Abstract submission is open until July 1st. Please submit your abstract here.

The purpose of this meeting is to provide a forum for scientists from academia, industry, and government agencies to share and discuss state-of-the-art methodologies and new research findings related to the analysis of environmental and food samples using high resolution mass spectrometry (HRMS) and liquid chromatography with tandem mass spectrometry (LC-MS/MS) techniques.

We look forward to seeing you on September 24th and 25th, 2023!

Diana S. Aga, Ph.D.
SUNY Distinguished Professor
Henry M. Woodburn Professor of Chemistry
Fellow of the American Chemical Society
Director of UB RENEW Institute

https://www.buffalo.edu/renew/2023-LCMS-Workshop.html

BP4NTA Member Proposed Session on Transformation Products at Southeast Regional Meeting of ACS (SERMACS)

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Session: Transformation Products of Emerging Contaminants: What are they, where are they, and how do we find them?

Session chairs: Amanda Brennan, Denise MacMillan, Aero Renyer

Description: The properties of contaminants can transform due to environmental and/or biological interactions and reactions, however the occurrence, fate, and toxicity of transformation products (TPs) are largely unknown. Investigation of TPs from emerging contaminants is critical to better inform environmental and human health risk assessments by filling data gaps. High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are important tools for the identification of TPs of emerging concern. Despite the growing availability and use of such tools, identification is still a challenge due to 1) the difficulty in predicting transformation pathways for environmentally relevant chemicals, 2) abundance and complexity of data generated with HRMS and NTA techniques, 3) complexity of matrices, 4) chemical variety, and 5) lack of standards. This session will focus on (but is not limited to): identification of novel biological and environmental TPs and pathways; occurrence and effects of TPs; development, advances, and availability of analytical and computational tools (e.g., prediction tools and databases) and workflows for identification; and application to environmental and biological matrices for any class of emerging organic contaminants, including cannabinoid pesticides and per- and polyfluoroalkyl substances (PFAS).

SETAC North America Session on Transformation Product Identification Proposed

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Session: Application of High Resolution-Accurate Mass (HR-AM) Methods, Workflows, and Software Tools for Transformation Product Identification

Session chairs: Amanda Brennan and Denise MacMillan

Description:  The properties of contaminants can transform due to environmental and/or biological interactions and reactions; however, the occurrence, fate, and toxicity of transformation products (TPs) are largely unknown.  Investigation of TPs from emerging contaminants is critical to better inform environmental and human health risk assessments by filling data gaps.  Non-targeted analysis (NTA) and HR-AM are important tools for the identification of TPs of emerging concern.  However, identification is still a challenge due to 1) the difficulty in predicting transformation pathways for environmentally relevant chemicals, 2) abundance and complexity of data generated with NTA and HR-AM techniques, 3) complexity of matrices, 4) chemical variety, and 5) lack of standards. 

This platform and poster session will focus on (but is not limited to): identification and occurrence of novel biological and environmental TPs; development, advances, and availability of analytical and computational tools (e.g., predictive tools and/or databases) and workflows for identification; and application to environmental and biological matrices for any class of emerging organic contaminants, including cannabinoid pesticides and per- and polyfluoroalkyl substances (PFAS).

BP4NTA Member Gabby Black Selected as an AC/DC 2023 Rising Star

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Gabby Black was recently selected as an Analytical Chemistry Diversity Colloquium (AC/DC) Rising star speaker for their May seminars. Click here to view last year’s winners.

Gabby is an active member in BP4NTA leading multiple efforts within the group. She was crucial for the publication of the Chem Space Tool  and she is currently the co-chair of the Journals and Outreach committee for BP4NTA. We spearheaded Gabby’s nomination as recognition for her contribution to the group and the field of environmental and analytical chemistry.

Gabby’s selection letter reads: “The committee was very impressed with your accomplishments to date as well as the strong letters of support provided by your current and past advisors. Your research accomplishments to date are stellar and will have a sustained impact on the field of measurement science. The committee also expressed gratitude and enthusiasm for your efforts in promoting inclusive and equitable learning and research environments.”

Congratulations Gabby!

Update: Gabby will give a seminar along with other Rising Stars on May 10th. Here is the agenda:

Wednesday, May 10th. Rising Star Celebration Part 1 (1:00 – 2:30 pm EST)

  1. Tammi van Neel (Univ. of Washington) Localized cell-surface sampling using functionalized beads.
  2. Lamyaa Almehmadi (SUNY Albany) Enhanced Raman spectroscopy techniques for drug discovery, mRNA vaccine stability, and forensics.
  3. Dr. Gabrielle Black (U.S. Geological Survey) Investigating potential mammary gland carcinogens in California drinking water.

Wednesday, May 17th. Rising Star Celebration Part 2 (1:00 – 2:00 pm EST)

  1. Genesis Barzallo (CalState Los Angeles) Exploring the complex chemical composition of plastic waste-derived alternative fuels.
  2. Nathan Dominique (Univ. of Notre Dame) A chemical and analytical toolbox for N-heterocyclic carbene monolayers.